
Process information (Thu Sep 19 12:37:21 2024)
ID: 16048; threads 61; handles 1557; mem 755356.00 (6123228.00)kB; time: 3d 0h 41m 26s

MEMORY INFO: Memory PF:12506.0, Ph:7399.0, V:5979.0;  
MEMORY INFO: Process info - Handles: 1556, Memory: PF:737.7,peak PF: 966.5, WS: 349.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 12:37:21 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.run
AUTO INFO: Clearing peak tables (hunting=1000000 peaks,xyz=1000000 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7298\exp_7298.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:24 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 7 peaks in the peak location table
7 peak locations are merged to 5 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 5 unindexed peaks to the CrysAlis peak table (5 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:24 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:24 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 19 peaks in the peak location table
19 peak locations are merged to 6 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 6 unindexed peaks to the CrysAlis peak table (6 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:24 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:25 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 34 peaks in the peak location table
34 peak locations are merged to 7 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 7 unindexed peaks to the CrysAlis peak table (7 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:25 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 51 peaks in the peak location table
51 peak locations are merged to 11 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 11 unindexed peaks to the CrysAlis peak table (11 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:26 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 67 peaks in the peak location table
67 peak locations are merged to 13 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 13 unindexed peaks to the CrysAlis peak table (13 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:26 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:26 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 80 peaks in the peak location table
80 peak locations are merged to 17 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 17 unindexed peaks to the CrysAlis peak table (17 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:26 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:27 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 92 peaks in the peak location table
92 peak locations are merged to 19 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 19 unindexed peaks to the CrysAlis peak table (19 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:27 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 97 peaks in the peak location table
97 peak locations are merged to 19 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 19 unindexed peaks to the CrysAlis peak table (19 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:27 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 103 peaks in the peak location table
103 peak locations are merged to 20 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 20 unindexed peaks to the CrysAlis peak table (20 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
16 peak differences on 13 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742247!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  2:   2 350(sub) 12(all), aP(31, 0)   10.55   17.68   66.96  84.14  86.52  85.48 pr:  12371.76, r:   12371.76
UM TTTSOLUTION  3:   3 385(sub) 12(all), aP(31, 0)   10.55   17.77   74.89  87.96  89.91  85.81 pr:  13986.24, r:   13986.24
UM TTTSOLUTION  4:   4 353(sub) 10(all), aP(31, 0)    6.79   14.28   28.27  85.43  86.02  78.72 pr:   2673.17, r:    2673.17
Peak table: 500(sub) 16(all)
Best cell:   453 indexed, Niggli aP(44, 0):     7.47    10.16    12.97   103.04    93.38   108.45 prim:    901.39, red:     901.39
UM TTTSOLUTION  1:   5 423(sub) 16(all), aP(44, 0)    6.50    7.64   10.24 109.41 103.39  92.50 pr:    462.60, r:     462.60
UM TTTSOLUTION  2:   6 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  3:   7 350(sub) 12(all), aP(31, 0)   10.55   17.68   66.96  84.14  86.52  85.48 pr:  12371.76, r:   12371.76
UM TTTSOLUTION  4:   8 385(sub) 12(all), aP(31, 0)   10.55   17.77   74.89  87.96  89.91  85.81 pr:  13986.24, r:   13986.24
UM TTTSOLUTION  5:   9 353(sub) 10(all), aP(31, 0)    6.79   14.28   28.27  85.43  86.02  78.72 pr:   2673.17, r:    2673.17
Peak table: 500(sub) 16(all)
Best cell:   423 indexed, Niggli aP(44, 0):     6.50     7.64    10.24   109.41   103.39    92.50 prim:    462.60, red:     462.60
UM TTTSOLUTION  1:  10 423(sub) 16(all), aP(44, 0)    6.50    7.64   10.24 109.41 103.39  92.50 pr:    462.60, r:     462.60
UM TTTSOLUTION  2:  11 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  3:  12 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  4:  13 350(sub) 12(all), aP(31, 0)   10.55   17.68   66.96  84.14  86.52  85.48 pr:  12371.76, r:   12371.76
UM TTTSOLUTION  5:  14 385(sub) 12(all), aP(31, 0)   10.55   17.77   74.89  87.96  89.91  85.81 pr:  13986.24, r:   13986.24
UM TTTSOLUTION  6:  15 325(sub) 10(all), aP(31, 0)    8.94   10.20   10.56  64.92  85.08  67.13 pr:    800.02, r:     800.02
UM TTTSOLUTION  7:  16 353(sub) 10(all), aP(31, 0)    6.79   14.28   28.27  85.43  86.02  78.72 pr:   2673.17, r:    2673.17
Peak table: 500(sub) 16(all)
Best cell:   423 indexed, Niggli aP(44, 0):     6.50     7.64    10.24   109.41   103.39    92.50 prim:    462.60, red:     462.60
UM TTTSOLUTION  1:  17 423(sub) 16(all), aP(44, 0)    6.50    7.64   10.24 109.41 103.39  92.50 pr:    462.60, r:     462.60
UM TTTSOLUTION  2:  18 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  3:  19 391(sub) 16(all), aP(31, 0)    8.52    9.89   10.58  64.74  86.20  87.93 pr:    804.61, r:     804.61
UM TTTSOLUTION  4:  20 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  5:  21 488(sub) 16(all), aP(44, 0)    7.92   10.30   19.60 104.08  90.87 110.60 pr:   1442.84, r:    1442.84
UM TTTSOLUTION  6:  22 425(sub) 16(all), aP(31, 0)    9.21   10.43   19.74  76.36  82.69  65.14 pr:   1671.29, r:    1671.29
UM TTTSOLUTION  7:  23 488(sub) 16(all), aP(44, 0)    9.96   10.55   18.22  92.99  96.15  98.71 pr:   1876.76, r:    1876.76
Peak table: 500(sub) 16(all)
Best cell:   423 indexed, Niggli aP(44, 0):     6.50     7.64    10.24   109.41   103.39    92.50 prim:    462.60, red:     462.60
UM TTTSOLUTION  1:  24 390(sub) 16(all), aP(44, 0)    6.41    6.64   10.27 106.00 101.43  98.51 pr:    402.31, r:     402.31
UM TTTSOLUTION  2:  25 423(sub) 16(all), aP(44, 0)    6.50    7.64   10.24 109.41 103.39  92.50 pr:    462.60, r:     462.60
UM TTTSOLUTION  3:  26 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  4:  27 448(sub) 16(all), aP(31, 0)    9.17   10.06   10.55  63.76  84.26  84.19 pr:    866.71, r:     866.71
UM TTTSOLUTION  5:  28 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  6:  29 488(sub) 16(all), aP(44, 0)    7.92   10.30   19.60 104.08  90.87 110.60 pr:   1442.84, r:    1442.84
UM TTTSOLUTION  7:  30 425(sub) 16(all), aP(31, 0)    9.21   10.43   19.74  76.36  82.69  65.14 pr:   1671.29, r:    1671.29
Peak table: 500(sub) 16(all)
Best cell:   390 indexed, Niggli aP(44, 0):     6.41     6.64    10.27   106.00   101.43    98.51 prim:    402.31, red:     402.31
UM TTTSOLUTION  1:  31 390(sub) 16(all), aP(44, 0)    6.41    6.64   10.36 106.56 101.56  98.43 pr:    404.34, r:     404.34
UM TTTSOLUTION  2:  32 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  3:  33 496(sub) 16(all), aP(31, 0)    6.56    8.20   10.34  68.35  75.32  89.40 pr:    498.18, r:     498.18
UM TTTSOLUTION  4:  34 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  5:  35 448(sub) 16(all), aP(31, 0)    9.17   10.06   10.55  63.76  84.26  84.19 pr:    866.71, r:     866.71
UM TTTSOLUTION  6:  36 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  7:  37 488(sub) 16(all), aP(44, 0)    7.92   10.30   19.60 104.08  90.87 110.60 pr:   1442.84, r:    1442.84
Peak table: 500(sub) 16(all)
Best cell:   390 indexed, Niggli aP(44, 0):     6.41     6.64    10.36   106.56   101.56    98.43 prim:    404.34, red:     404.34
UM TTTSOLUTION  1:  38 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  2:  39 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  3:  40 496(sub) 16(all), aP(31, 0)    6.56    8.20   10.34  68.35  75.32  89.40 pr:    498.18, r:     498.18
UM TTTSOLUTION  4:  41 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  5:  42 448(sub) 16(all), aP(31, 0)    9.17   10.06   10.55  63.76  84.26  84.19 pr:    866.71, r:     866.71
UM TTTSOLUTION  6:  43 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  7:  44 488(sub) 16(all), aP(44, 0)    7.92   10.30   19.60 104.08  90.87 110.60 pr:   1442.84, r:    1442.84
Peak table: 500(sub) 16(all)
Best cell:   488 indexed, Niggli aP(44, 0):     6.51     7.75    10.24   109.74   103.63    91.88 prim:    469.19, red:     469.19
UM TTTSOLUTION  1:  45 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  2:  46 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  3:  47 496(sub) 16(all), aP(31, 0)    6.56    8.20   10.34  68.35  75.32  89.40 pr:    498.18, r:     498.18
UM TTTSOLUTION  4:  48 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  5:  49 448(sub) 16(all), aP(31, 0)    9.17   10.06   10.55  63.76  84.26  84.19 pr:    866.71, r:     866.71
UM TTTSOLUTION  6:  50 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  7:  51 488(sub) 16(all), aP(44, 0)    7.92   10.30   19.60 104.08  90.87 110.60 pr:   1442.84, r:    1442.84
Peak table: 500(sub) 16(all)
Best cell:   488 indexed, Niggli aP(44, 0):     6.51     7.75    10.24   109.74   103.63    91.88 prim:    469.19, red:     469.19
UM TTTSOLUTION  1:  52 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  2:  53 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  3:  54 496(sub) 16(all), aP(31, 0)    6.56    8.20   10.34  68.35  75.32  89.40 pr:    498.18, r:     498.18
UM TTTSOLUTION  4:  55 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  5:  56 448(sub) 16(all), aP(31, 0)    9.17   10.06   10.55  63.76  84.26  84.19 pr:    866.71, r:     866.71
UM TTTSOLUTION  6:  57 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  7:  58 488(sub) 16(all), aP(44, 0)    7.92   10.30   19.60 104.08  90.87 110.60 pr:   1442.84, r:    1442.84
Peak table: 500(sub) 16(all)
Best cell:   488 indexed, Niggli aP(44, 0):     6.51     7.75    10.24   109.74   103.63    91.88 prim:    469.19, red:     469.19
UM TTTSOLUTION  1:  59 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  2:  60 488(sub) 16(all), aP(44, 0)    6.51    7.75   10.24 109.74 103.63  91.88 pr:    469.19, r:     469.19
UM TTTSOLUTION  3:  61 496(sub) 16(all), aP(31, 0)    6.56    8.20   10.34  68.35  75.32  89.40 pr:    498.18, r:     498.18
UM TTTSOLUTION  4:  62 407(sub) 16(all), aP(31, 0)    6.64    9.00   10.25  66.60  74.01  85.81 pr:    540.46, r:     540.46
UM TTTSOLUTION  5:  63 448(sub) 16(all), aP(31, 0)    9.17   10.06   10.55  63.76  84.26  84.19 pr:    866.71, r:     866.71
UM TTTSOLUTION  6:  64 453(sub) 16(all), aP(44, 0)    7.47   10.16   12.97 103.04  93.38 108.45 pr:    901.39, r:     901.39
UM TTTSOLUTION  7:  65 488(sub) 16(all), aP(44, 0)    7.92   10.30   19.60 104.08  90.87 110.60 pr:   1442.84, r:    1442.84
Peak table: 500(sub) 16(all)
Best cell:   488 indexed, Niggli aP(44, 0):     6.51     7.75    10.24   109.74   103.63    91.88 prim:    469.19, red:     469.19
Make subset: 0.00009
Make T-vectors: 0.04656
Make unit cell: 0.17937
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002505   -0.000346    0.002146   (  0.000002    0.000003    0.000001 )
       0.002413    0.002755    0.000261   (  0.000003    0.000003    0.000002 )
      -0.001968    0.002075    0.001615   (  0.000003    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(12)   8.2(2) 10.32(14)       
      111(2)     105(1)   90(2)     
      V = 495(18) 
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002506   -0.000342    0.002146   (  0.000020    0.000062    0.000019 )
       0.002361    0.002602    0.000309   (  0.000041    0.000126    0.000039 )
      -0.001981    0.002036    0.001627   (  0.000021    0.000064    0.000020 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(12)   8.2(2) 10.32(14)       
      111(2)     105(1)   90(2)     
      V = 495(18) 
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002506   -0.000342    0.002146   (  0.000020    0.000062    0.000019 )
       0.002361    0.002602    0.000309   (  0.000041    0.000126    0.000039 )
      -0.001981    0.002036    0.001627   (  0.000021    0.000064    0.000020 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(12)   8.2(2) 10.32(14)       
      111(2)     105(1)   90(2)     
      V = 495(18) 
Primitive unit cell refinement
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002506   -0.000342    0.002146   (  0.000020    0.000062    0.000019 )
       0.002361    0.002602    0.000309   (  0.000041    0.000126    0.000039 )
      -0.001981    0.002036    0.001627   (  0.000021    0.000064    0.000020 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.56(12)   8.2(2) 10.32(14)       
      111(2)     105(1)   90(2)     
      V = 495(18) 
   UB - matrix:
      -0.002506    0.000342    0.002146   (  0.000020    0.000062    0.000019 )
      -0.002361   -0.002602    0.000309   (  0.000041    0.000126    0.000039 )
       0.001981   -0.002036    0.001627   (  0.000021    0.000064    0.000020 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
    unit cell:
       6.56(12)  8.2(2) 10.32(14)       
      69(2)     75(1)   90(2)     
      V = 495(18) 
   UB - matrix:
      -0.002468    0.000476    0.002175   (  0.000028    0.000082    0.000027 )
      -0.002381   -0.002691    0.000293   (  0.000041    0.000120    0.000039 )
       0.002029   -0.001893    0.001667   (  0.000035    0.000103    0.000034 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 20 (total:20,skipped:0) (100.00%)
    unit cell:
       6.50(14)  8.0(2)  9.85(16)       
      72(2)     77(2)   92(2)     
      V = 471(18) 
   UB - matrix:
      -0.002468    0.000476    0.002175   (  0.000028    0.000082    0.000027 )
      -0.002381   -0.002691    0.000293   (  0.000041    0.000120    0.000039 )
       0.002029   -0.001893    0.001667   (  0.000035    0.000103    0.000034 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 20 (total:20,skipped:0) (100.00%)
    unit cell:
       6.50(14)  8.0(2)  9.85(16)       
      72(2)     77(2)   92(2)     
      V = 471(18) 
   UB - matrix:
      -0.002468    0.000476    0.002175   (  0.000028    0.000082    0.000027 )
      -0.002381   -0.002691    0.000293   (  0.000041    0.000120    0.000039 )
       0.002029   -0.001893    0.001667   (  0.000035    0.000103    0.000034 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 20 (total:20,skipped:0) (100.00%)
    unit cell:
       6.50(14)  8.0(2)  9.85(16)       
      72(2)     77(2)   92(2)     
      V = 471(18) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:28 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 116 peaks in the peak location table
116 peak locations are merged to 24 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 24 unindexed peaks to the CrysAlis peak table (24 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
32 peak differences on 13 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742248!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 410(sub) 28(all), aP(44, 0)    3.87    5.89    9.54  96.58  99.48 102.03 pr:    207.48, r:     207.48
UM TTTSOLUTION  2:   2 400(sub) 28(all), mI(25, 2)   10.56   17.75   11.43  89.25 115.34  90.47 pr:    967.82, r:    1935.65
UM TTTSOLUTION  3:   3 410(sub) 28(all), mI(43, 2)    5.32   17.76   10.39  89.63  91.29  89.84 pr:    490.93, r:     981.86
UM TTTSOLUTION  4:   4 405(sub) 28(all), aP(31, 0)    5.30    5.30    9.10  87.97  79.92  75.97 pr:    244.21, r:     244.21
UM TTTSOLUTION  5:   5 402(sub) 28(all), aP(31, 0)    6.32   10.21   10.38  62.09  86.90  75.92 pr:    572.53, r:     572.53
UM TTTSOLUTION  6:   6 418(sub) 28(all), aP(31, 0)    7.80    9.61   10.43  71.83  69.52  74.55 pr:    685.45, r:     685.45
Peak table: 500(sub) 32(all)
Best cell:   410 indexed, Niggli aP(44, 0):     3.87     5.89     9.54    96.58    99.48   102.03 prim:    207.48, red:     207.48
UM TTTSOLUTION  1:   7 410(sub) 28(all), aP(44, 0)    3.87    5.89    9.54  96.58  99.48 102.03 pr:    207.48, r:     207.48
UM TTTSOLUTION  2:   8 400(sub) 28(all), mI(25, 2)   10.56   17.75   11.43  89.25 115.34  90.47 pr:    967.82, r:    1935.65
UM TTTSOLUTION  3:   9 410(sub) 28(all), mI(43, 2)    5.32   17.76   10.39  89.63  91.29  89.84 pr:    490.93, r:     981.86
UM TTTSOLUTION  4:  10 405(sub) 28(all), aP(31, 0)    5.30    5.30    9.10  87.97  79.92  75.97 pr:    244.21, r:     244.21
UM TTTSOLUTION  5:  11 402(sub) 28(all), aP(31, 0)    6.32   10.21   10.38  62.09  86.90  75.92 pr:    572.53, r:     572.53
UM TTTSOLUTION  6:  12 418(sub) 28(all), aP(31, 0)    7.80    9.61   10.43  71.83  69.52  74.55 pr:    685.45, r:     685.45
UM TTTSOLUTION  7:  13 381(sub) 28(all), aP(31, 0)    6.51    9.15   13.28  83.02  75.82  83.84 pr:    758.53, r:     758.53
Peak table: 500(sub) 32(all)
Best cell:   410 indexed, Niggli aP(44, 0):     3.87     5.89     9.54    96.58    99.48   102.03 prim:    207.48, red:     207.48
UM TTTSOLUTION  1:  14 383(sub) 32(all), aP(44, 0)    6.49    7.59    9.52 104.11 102.42  92.79 pr:    441.75, r:     441.75
UM TTTSOLUTION  2:  15 411(sub) 32(all), aP(31, 0)    8.35   10.42   18.18  82.03  79.42  72.74 pr:   1478.99, r:    1478.99
UM TTTSOLUTION  3:  16 410(sub) 28(all), mI(43, 2)    5.32   17.76   10.39  89.63  91.29  89.84 pr:    490.93, r:     981.86
UM TTTSOLUTION  4:  17 400(sub) 28(all), mI(25, 2)   10.56   17.75   11.43  89.25 115.34  90.47 pr:    967.82, r:    1935.65
UM TTTSOLUTION  5:  18 410(sub) 28(all), aP(44, 0)    3.87    5.89    9.54  96.58  99.48 102.03 pr:    207.48, r:     207.48
UM TTTSOLUTION  6:  19 405(sub) 28(all), aP(31, 0)    5.30    5.30    9.10  87.97  79.92  75.97 pr:    244.21, r:     244.21
UM TTTSOLUTION  7:  20 402(sub) 28(all), aP(31, 0)    6.32   10.21   10.38  62.09  86.90  75.92 pr:    572.53, r:     572.53
Peak table: 500(sub) 32(all)
Best cell:   383 indexed, Niggli aP(44, 0):     6.49     7.59     9.52   104.11   102.42    92.79 prim:    441.75, red:     441.75
UM TTTSOLUTION  1:  21 462(sub) 32(all), aP(44, 0)    6.53    8.19    9.81 108.23 103.38  90.39 pr:    482.71, r:     482.71
UM TTTSOLUTION  2:  22 411(sub) 32(all), aP(31, 0)    8.35   10.42   18.18  82.03  79.42  72.74 pr:   1478.99, r:    1478.99
UM TTTSOLUTION  3:  23 410(sub) 28(all), mI(43, 2)    5.32   17.76   10.39  89.63  91.29  89.84 pr:    490.93, r:     981.86
UM TTTSOLUTION  4:  24 400(sub) 28(all), mI(25, 2)   10.56   17.75   11.43  89.25 115.34  90.47 pr:    967.82, r:    1935.65
UM TTTSOLUTION  5:  25 410(sub) 28(all), aP(44, 0)    3.87    5.89    9.54  96.58  99.48 102.03 pr:    207.48, r:     207.48
UM TTTSOLUTION  6:  26 405(sub) 28(all), aP(31, 0)    5.30    5.30    9.10  87.97  79.92  75.97 pr:    244.21, r:     244.21
UM TTTSOLUTION  7:  27 402(sub) 28(all), aP(31, 0)    6.32   10.21   10.38  62.09  86.90  75.92 pr:    572.53, r:     572.53
Peak table: 500(sub) 32(all)
Best cell:   462 indexed, Niggli aP(44, 0):     6.53     8.19     9.81   108.23   103.38    90.39 prim:    482.71, red:     482.71
UM TTTSOLUTION  1:  28 462(sub) 32(all), aP(44, 0)    6.53    8.19    9.81 108.23 103.38  90.39 pr:    482.71, r:     482.71
UM TTTSOLUTION  2:  29 411(sub) 32(all), aP(31, 0)    8.35   10.42   18.18  82.03  79.42  72.74 pr:   1478.99, r:    1478.99
UM TTTSOLUTION  3:  30 410(sub) 28(all), mI(43, 2)    5.32   17.76   10.39  89.63  91.29  89.84 pr:    490.93, r:     981.86
UM TTTSOLUTION  4:  31 400(sub) 28(all), mI(25, 2)   10.56   17.75   11.43  89.25 115.34  90.47 pr:    967.82, r:    1935.65
UM TTTSOLUTION  5:  32 410(sub) 28(all), aP(44, 0)    3.87    5.89    9.54  96.58  99.48 102.03 pr:    207.48, r:     207.48
UM TTTSOLUTION  6:  33 405(sub) 28(all), aP(31, 0)    5.30    5.30    9.10  87.97  79.92  75.97 pr:    244.21, r:     244.21
UM TTTSOLUTION  7:  34 402(sub) 28(all), aP(31, 0)    6.32   10.21   10.38  62.09  86.90  75.92 pr:    572.53, r:     572.53
Peak table: 500(sub) 32(all)
Best cell:   462 indexed, Niggli aP(44, 0):     6.53     8.19     9.81   108.23   103.38    90.39 prim:    482.71, red:     482.71
UM TTTSOLUTION  1:  35 462(sub) 32(all), aP(44, 0)    6.53    8.19    9.81 108.23 103.38  90.39 pr:    482.71, r:     482.71
UM TTTSOLUTION  2:  36 411(sub) 32(all), aP(31, 0)    8.35   10.42   18.18  82.03  79.42  72.74 pr:   1478.99, r:    1478.99
UM TTTSOLUTION  3:  37 410(sub) 28(all), mI(43, 2)    5.32   17.76   10.39  89.63  91.29  89.84 pr:    490.93, r:     981.86
UM TTTSOLUTION  4:  38 400(sub) 28(all), mI(25, 2)   10.56   17.75   11.43  89.25 115.34  90.47 pr:    967.82, r:    1935.65
UM TTTSOLUTION  5:  39 410(sub) 28(all), aP(44, 0)    3.87    5.89    9.54  96.58  99.48 102.03 pr:    207.48, r:     207.48
UM TTTSOLUTION  6:  40 405(sub) 28(all), aP(31, 0)    5.30    5.30    9.10  87.97  79.92  75.97 pr:    244.21, r:     244.21
UM TTTSOLUTION  7:  41 402(sub) 28(all), aP(31, 0)    6.32   10.21   10.38  62.09  86.90  75.92 pr:    572.53, r:     572.53
Peak table: 500(sub) 32(all)
Best cell:   462 indexed, Niggli aP(44, 0):     6.53     8.19     9.81   108.23   103.38    90.39 prim:    482.71, red:     482.71
UM TTTSOLUTION  1:  42 462(sub) 32(all), aP(44, 0)    6.53    8.19    9.81 108.23 103.38  90.39 pr:    482.71, r:     482.71
UM TTTSOLUTION  2:  43 411(sub) 32(all), aP(31, 0)    8.35   10.42   18.18  82.03  79.42  72.74 pr:   1478.99, r:    1478.99
UM TTTSOLUTION  3:  44 410(sub) 28(all), mI(43, 2)    5.32   17.76   10.39  89.63  91.29  89.84 pr:    490.93, r:     981.86
UM TTTSOLUTION  4:  45 400(sub) 28(all), mI(25, 2)   10.56   17.75   11.43  89.25 115.34  90.47 pr:    967.82, r:    1935.65
UM TTTSOLUTION  5:  46 410(sub) 28(all), aP(44, 0)    3.87    5.89    9.54  96.58  99.48 102.03 pr:    207.48, r:     207.48
UM TTTSOLUTION  6:  47 405(sub) 28(all), aP(31, 0)    5.30    5.30    9.10  87.97  79.92  75.97 pr:    244.21, r:     244.21
UM TTTSOLUTION  7:  48 402(sub) 28(all), aP(31, 0)    6.32   10.21   10.38  62.09  86.90  75.92 pr:    572.53, r:     572.53
Peak table: 500(sub) 32(all)
Best cell:   462 indexed, Niggli aP(44, 0):     6.53     8.19     9.81   108.23   103.38    90.39 prim:    482.71, red:     482.71
Make subset: 0.00009
Make T-vectors: 0.03320
Make unit cell: 0.10796
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002456   -0.000499    0.002186   (  0.000028    0.000082    0.000027 )
       0.002362    0.002596    0.000326   (  0.000041    0.000120    0.000039 )
      -0.002034    0.001871    0.001684   (  0.000035    0.000103    0.000034 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  103.0(7)  92.1(8)  
      V = 454(7) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002446   -0.000533    0.002199   (  0.000013    0.000043    0.000015 )
       0.002413    0.002760    0.000262   (  0.000015    0.000049    0.000017 )
      -0.002010    0.001951    0.001653   (  0.000014    0.000045    0.000015 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  103.0(7)  92.1(8)  
      V = 454(7) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002446   -0.000533    0.002199   (  0.000013    0.000043    0.000015 )
       0.002413    0.002760    0.000262   (  0.000015    0.000049    0.000017 )
      -0.002010    0.001951    0.001653   (  0.000014    0.000045    0.000015 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  103.0(7)  92.1(8)  
      V = 454(7) 
Primitive unit cell refinement
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002446   -0.000533    0.002199   (  0.000013    0.000043    0.000015 )
       0.002413    0.002760    0.000262   (  0.000015    0.000049    0.000017 )
      -0.002010    0.001951    0.001653   (  0.000014    0.000045    0.000015 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  103.0(7)  92.1(8)  
      V = 454(7) 
   UB - matrix:
       0.002446   -0.000533    0.002199   (  0.000013    0.000043    0.000015 )
       0.002413    0.002760    0.000262   (  0.000015    0.000049    0.000017 )
      -0.002010    0.001951    0.001653   (  0.000014    0.000045    0.000015 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  103.0(7)  92.1(8)  
      V = 454(7) 
   UB - matrix:
       0.002459   -0.000500    0.002183   (  0.000021    0.000062    0.000021 )
       0.002416    0.002787    0.000262   (  0.000029    0.000084    0.000028 )
      -0.002018    0.001927    0.001657   (  0.000029    0.000086    0.000029 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
    unit cell:
        6.48(10)   7.69(14)  9.79(13)       
      106(1)     103(1)     93(1)     
      V = 454(13) 
   UB - matrix:
       0.002459   -0.000500    0.002183   (  0.000021    0.000062    0.000021 )
       0.002416    0.002787    0.000262   (  0.000029    0.000084    0.000028 )
      -0.002018    0.001927    0.001657   (  0.000029    0.000086    0.000029 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
    unit cell:
        6.48(10)   7.69(14)  9.79(13)       
      106(1)     103(1)     93(1)     
      V = 454(13) 
   UB - matrix:
       0.002459   -0.000500    0.002183   (  0.000021    0.000062    0.000021 )
       0.002416    0.002787    0.000262   (  0.000029    0.000084    0.000028 )
      -0.002018    0.001927    0.001657   (  0.000029    0.000086    0.000029 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
    unit cell:
        6.48(10)   7.69(14)  9.79(13)       
      106(1)     103(1)     93(1)     
      V = 454(13) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:28 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 121 peaks in the peak location table
121 peak locations are merged to 24 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 24 unindexed peaks to the CrysAlis peak table (24 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
32 peak differences on 13 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742248!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 403(sub) 32(all), aP(31, 0)    6.55    8.23    9.95  70.79  76.06  89.73 pr:    489.92, r:     489.92
UM TTTSOLUTION  2:   2 418(sub) 28(all), aP(31, 0)    5.26    5.30    9.13  81.14  88.54  76.64 pr:    244.92, r:     244.92
UM TTTSOLUTION  3:   3 325(sub) 26(all), oF(26, 5)    2.70   10.28   18.08  90.94  90.09  90.20 pr:    125.29, r:     501.14
UM TTTSOLUTION  4:   4 339(sub) 26(all), mC(30, 2)    8.16   18.08    5.32  89.05 104.45  89.75 pr:    379.98, r:     759.96
UM TTTSOLUTION  5:   5 353(sub) 26(all), aP(44, 0)    5.61    7.68   10.10  95.53  92.79  90.91 pr:    432.09, r:     432.09
UM TTTSOLUTION  6:   6 346(sub) 26(all), aP(44, 0)    5.30    9.98   13.00 109.58  99.40  96.97 pr:    627.68, r:     627.68
UM TTTSOLUTION  7:   7 369(sub) 20(all), aP(44, 0)    2.68    4.20    6.46  92.08  98.39  96.02 pr:     71.54, r:      71.54
Peak table: 500(sub) 32(all)
Best cell:   403 indexed, Niggli aP(31, 0):     6.55     8.23     9.95    70.79    76.06    89.73 prim:    489.92, red:     489.92
UM TTTSOLUTION  1:   8 403(sub) 32(all), aP(31, 0)    6.55    8.23    9.95  70.79  76.06  89.73 pr:    489.92, r:     489.92
UM TTTSOLUTION  2:   9 418(sub) 28(all), aP(31, 0)    5.26    5.30    9.13  81.14  88.54  76.64 pr:    244.92, r:     244.92
UM TTTSOLUTION  3:  10 337(sub) 28(all), aP(31, 0)    4.56    6.31   10.91  76.96  88.12  87.83 pr:    304.89, r:     304.89
UM TTTSOLUTION  4:  11 325(sub) 26(all), oF(26, 5)    2.70   10.28   18.08  90.94  90.09  90.20 pr:    125.29, r:     501.14
UM TTTSOLUTION  5:  12 339(sub) 26(all), mC(30, 2)    8.16   18.08    5.32  89.05 104.45  89.75 pr:    379.98, r:     759.96
UM TTTSOLUTION  6:  13 353(sub) 26(all), aP(44, 0)    5.61    7.68   10.10  95.53  92.79  90.91 pr:    432.09, r:     432.09
UM TTTSOLUTION  7:  14 346(sub) 26(all), aP(44, 0)    5.30    9.98   13.00 109.58  99.40  96.97 pr:    627.68, r:     627.68
Peak table: 500(sub) 32(all)
Best cell:   403 indexed, Niggli aP(31, 0):     6.55     8.23     9.95    70.79    76.06    89.73 prim:    489.92, red:     489.92
UM TTTSOLUTION  1:  15 463(sub) 32(all), aP(44, 0)    6.54    8.17    9.81 108.13 103.67  90.05 pr:    482.31, r:     482.31
UM TTTSOLUTION  2:  16 467(sub) 32(all), aP(31, 0)    7.87   10.43   12.88  66.99  78.26  73.39 pr:    926.76, r:     926.76
UM TTTSOLUTION  3:  17 436(sub) 32(all), aP(31, 0)    8.31   10.41   18.19  82.06  79.54  72.85 pr:   1472.39, r:    1472.39
UM TTTSOLUTION  4:  18 397(sub) 32(all), aP(31, 0)   11.17   13.08   15.18  74.03  75.37  68.01 pr:   1950.10, r:    1950.10
UM TTTSOLUTION  5:  19 417(sub) 32(all), aP(44, 0)   11.21   15.34   18.31 102.15  90.15 103.50 pr:   2989.85, r:    2989.85
UM TTTSOLUTION  6:  20 418(sub) 28(all), aP(31, 0)    5.26    5.30    9.13  81.14  88.54  76.64 pr:    244.92, r:     244.92
UM TTTSOLUTION  7:  21 337(sub) 28(all), aP(31, 0)    4.56    6.31   10.91  76.96  88.12  87.83 pr:    304.89, r:     304.89
Peak table: 500(sub) 32(all)
Best cell:   463 indexed, Niggli aP(44, 0):     6.54     8.17     9.81   108.13   103.67    90.05 prim:    482.31, red:     482.31
UM TTTSOLUTION  1:  22 463(sub) 32(all), aP(44, 0)    6.54    8.17    9.81 108.13 103.67  90.05 pr:    482.31, r:     482.31
UM TTTSOLUTION  2:  23 467(sub) 32(all), aP(31, 0)    7.87   10.43   12.88  66.99  78.26  73.39 pr:    926.76, r:     926.76
UM TTTSOLUTION  3:  24 436(sub) 32(all), aP(31, 0)    8.31   10.41   18.19  82.06  79.54  72.85 pr:   1472.39, r:    1472.39
UM TTTSOLUTION  4:  25 397(sub) 32(all), aP(31, 0)   11.17   13.08   15.18  74.03  75.37  68.01 pr:   1950.10, r:    1950.10
UM TTTSOLUTION  5:  26 417(sub) 32(all), aP(44, 0)   11.21   15.34   18.31 102.15  90.15 103.50 pr:   2989.85, r:    2989.85
UM TTTSOLUTION  6:  27 418(sub) 28(all), aP(31, 0)    5.26    5.30    9.13  81.14  88.54  76.64 pr:    244.92, r:     244.92
UM TTTSOLUTION  7:  28 378(sub) 26(all), mC(41, 2)   20.94    6.18    4.59  89.74  91.43  89.33 pr:    297.38, r:     594.76
Peak table: 500(sub) 32(all)
Best cell:   463 indexed, Niggli aP(44, 0):     6.54     8.17     9.81   108.13   103.67    90.05 prim:    482.31, red:     482.31
UM TTTSOLUTION  1:  29 463(sub) 32(all), aP(44, 0)    6.54    8.17    9.81 108.13 103.67  90.05 pr:    482.31, r:     482.31
UM TTTSOLUTION  2:  30 467(sub) 32(all), aP(31, 0)    7.87   10.43   12.88  66.99  78.26  73.39 pr:    926.76, r:     926.76
UM TTTSOLUTION  3:  31 436(sub) 32(all), aP(31, 0)    8.31   10.41   18.19  82.06  79.54  72.85 pr:   1472.39, r:    1472.39
UM TTTSOLUTION  4:  32 397(sub) 32(all), aP(31, 0)   11.17   13.08   15.18  74.03  75.37  68.01 pr:   1950.10, r:    1950.10
UM TTTSOLUTION  5:  33 417(sub) 32(all), aP(44, 0)   11.21   15.34   18.31 102.15  90.15 103.50 pr:   2989.85, r:    2989.85
UM TTTSOLUTION  6:  34 418(sub) 28(all), aP(31, 0)    5.26    5.30    9.13  81.14  88.54  76.64 pr:    244.92, r:     244.92
UM TTTSOLUTION  7:  35 378(sub) 26(all), mC(41, 2)   20.94    6.18    4.59  89.74  91.43  89.33 pr:    297.38, r:     594.76
Peak table: 500(sub) 32(all)
Best cell:   463 indexed, Niggli aP(44, 0):     6.54     8.17     9.81   108.13   103.67    90.05 prim:    482.31, red:     482.31
UM TTTSOLUTION  1:  36 463(sub) 32(all), aP(44, 0)    6.54    8.17    9.81 108.13 103.67  90.05 pr:    482.31, r:     482.31
UM TTTSOLUTION  2:  37 467(sub) 32(all), aP(31, 0)    7.87   10.43   12.88  66.99  78.26  73.39 pr:    926.76, r:     926.76
UM TTTSOLUTION  3:  38 436(sub) 32(all), aP(31, 0)    8.31   10.41   18.19  82.06  79.54  72.85 pr:   1472.39, r:    1472.39
UM TTTSOLUTION  4:  39 397(sub) 32(all), aP(31, 0)   11.17   13.08   15.18  74.03  75.37  68.01 pr:   1950.10, r:    1950.10
UM TTTSOLUTION  5:  40 417(sub) 32(all), aP(44, 0)   11.21   15.34   18.31 102.15  90.15 103.50 pr:   2989.85, r:    2989.85
UM TTTSOLUTION  6:  41 418(sub) 28(all), aP(31, 0)    5.26    5.30    9.13  81.14  88.54  76.64 pr:    244.92, r:     244.92
UM TTTSOLUTION  7:  42 378(sub) 26(all), mC(41, 2)   20.94    6.18    4.59  89.74  91.43  89.33 pr:    297.38, r:     594.76
Peak table: 500(sub) 32(all)
Best cell:   463 indexed, Niggli aP(44, 0):     6.54     8.17     9.81   108.13   103.67    90.05 prim:    482.31, red:     482.31
Make subset: 0.00009
Make T-vectors: 0.02639
Make unit cell: 0.09677
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002447   -0.000528    0.002198   (  0.000012    0.000040    0.000014 )
       0.002413    0.002762    0.000262   (  0.000015    0.000048    0.000016 )
      -0.002010    0.001946    0.001654   (  0.000013    0.000043    0.000014 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  102.9(7)  92.2(8)  
      V = 454(7) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002447   -0.000528    0.002198   (  0.000012    0.000040    0.000014 )
       0.002413    0.002762    0.000262   (  0.000015    0.000048    0.000016 )
      -0.002010    0.001946    0.001654   (  0.000013    0.000043    0.000014 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  102.9(7)  92.2(8)  
      V = 454(7) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002447   -0.000528    0.002198   (  0.000012    0.000040    0.000014 )
       0.002413    0.002762    0.000262   (  0.000015    0.000048    0.000016 )
      -0.002010    0.001946    0.001654   (  0.000013    0.000043    0.000014 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  102.9(7)  92.2(8)  
      V = 454(7) 
Primitive unit cell refinement
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.002447   -0.000528    0.002198   (  0.000012    0.000040    0.000014 )
       0.002413    0.002762    0.000262   (  0.000015    0.000048    0.000016 )
      -0.002010    0.001946    0.001654   (  0.000013    0.000043    0.000014 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  102.9(7)  92.2(8)  
      V = 454(7) 
   UB - matrix:
       0.002447   -0.000528    0.002198   (  0.000012    0.000040    0.000014 )
       0.002413    0.002762    0.000262   (  0.000015    0.000048    0.000016 )
      -0.002010    0.001946    0.001654   (  0.000013    0.000043    0.000014 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
    unit cell:
        6.51(6)   7.68(8)  9.75(7)       
      106.1(8)  102.9(7)  92.2(8)  
      V = 454(7) 
   UB - matrix:
       0.002459   -0.000500    0.002183   (  0.000021    0.000062    0.000021 )
       0.002416    0.002787    0.000263   (  0.000028    0.000084    0.000028 )
      -0.002017    0.001926    0.001657   (  0.000028    0.000083    0.000028 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
    unit cell:
        6.48(10)   7.69(14)  9.79(12)       
      106(1)     103(1)     93(1)     
      V = 454(12) 
   UB - matrix:
       0.002459   -0.000500    0.002183   (  0.000021    0.000062    0.000021 )
       0.002416    0.002787    0.000263   (  0.000028    0.000084    0.000028 )
      -0.002017    0.001926    0.001657   (  0.000028    0.000083    0.000028 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
    unit cell:
        6.48(10)   7.69(14)  9.79(12)       
      106(1)     103(1)     93(1)     
      V = 454(12) 
   UB - matrix:
       0.002459   -0.000500    0.002183   (  0.000021    0.000062    0.000021 )
       0.002416    0.002787    0.000263   (  0.000028    0.000084    0.000028 )
      -0.002017    0.001926    0.001657   (  0.000028    0.000083    0.000028 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000008   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
    unit cell:
        6.48(10)   7.69(14)  9.79(12)       
      106(1)     103(1)     93(1)     
      V = 454(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 139 peaks in the peak location table
139 peak locations are merged to 27 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 27 unindexed peaks to the CrysAlis peak table (27 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
46 peak differences on 14 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742249!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 401(sub) 40(all), aP(31, 0)    2.55    5.35    9.26  85.62  84.35  76.73 pr:    122.17, r:     122.17
UM TTTSOLUTION  2:   2 429(sub) 42(all), aP(44, 0)    6.47    8.15    9.25  92.82  95.58  92.16 pr:    484.26, r:     484.26
UM TTTSOLUTION  3:   3 361(sub) 42(all), aP(44, 0)    6.45   10.31   12.54 113.82  92.23 102.18 pr:    738.22, r:     738.22
UM TTTSOLUTION  4:   4 397(sub) 42(all), aP(44, 0)   10.27   10.55   10.70 112.49 103.24 101.60 pr:    987.69, r:     987.69
UM TTTSOLUTION  5:   5 387(sub) 42(all), aP(44, 0)    5.09    5.23    9.25  90.97  95.73 102.06 pr:    239.47, r:     239.47
UM TTTSOLUTION  6:   6 394(sub) 40(all), aP(44, 0)    6.43    6.44    9.85 104.22  99.31 107.32 pr:    365.16, r:     365.16
UM TTTSOLUTION  7:   7 310(sub) 40(all), aP(44, 0)    5.42    9.67   12.18 101.76 100.83  93.39 pr:    610.34, r:     610.34
Peak table: 500(sub) 46(all)
Best cell:   401 indexed, Niggli aP(31, 0):     2.55     5.35     9.26    85.62    84.35    76.73 prim:    122.17, red:     122.17
UM TTTSOLUTION  1:   8 401(sub) 40(all), aP(31, 0)    2.55    5.35    9.26  85.62  84.35  76.73 pr:    122.17, r:     122.17
UM TTTSOLUTION  2:   9 429(sub) 42(all), aP(44, 0)    6.47    8.15    9.25  92.82  95.58  92.16 pr:    484.26, r:     484.26
UM TTTSOLUTION  3:  10 361(sub) 42(all), aP(44, 0)    6.45   10.31   12.54 113.82  92.23 102.18 pr:    738.22, r:     738.22
UM TTTSOLUTION  4:  11 397(sub) 42(all), aP(44, 0)   10.27   10.55   10.70 112.49 103.24 101.60 pr:    987.69, r:     987.69
UM TTTSOLUTION  5:  12 387(sub) 42(all), aP(44, 0)    5.09    5.23    9.25  90.97  95.73 102.06 pr:    239.47, r:     239.47
UM TTTSOLUTION  6:  13 394(sub) 40(all), aP(44, 0)    6.43    6.44    9.85 104.22  99.31 107.32 pr:    365.16, r:     365.16
UM TTTSOLUTION  7:  14 310(sub) 40(all), aP(44, 0)    5.42    9.67   12.18 101.76 100.83  93.39 pr:    610.34, r:     610.34
Peak table: 500(sub) 46(all)
Best cell:   401 indexed, Niggli aP(31, 0):     2.55     5.35     9.26    85.62    84.35    76.73 prim:    122.17, red:     122.17
UM TTTSOLUTION  1:  15 401(sub) 40(all), aP(31, 0)    2.55    5.35    9.26  85.62  84.35  76.73 pr:    122.17, r:     122.17
UM TTTSOLUTION  2:  16 429(sub) 42(all), aP(44, 0)    6.47    8.15    9.25  92.82  95.58  92.16 pr:    484.26, r:     484.26
UM TTTSOLUTION  3:  17 361(sub) 42(all), aP(44, 0)    6.45   10.31   12.54 113.82  92.23 102.18 pr:    738.22, r:     738.22
UM TTTSOLUTION  4:  18 380(sub) 40(all), mI(10, 2)   12.43   14.23   13.05  90.92 110.08  89.84 pr:   1083.50, r:    2167.00
UM TTTSOLUTION  5:  19 387(sub) 42(all), aP(44, 0)    5.09    5.23    9.25  90.97  95.73 102.06 pr:    239.47, r:     239.47
UM TTTSOLUTION  6:  20 394(sub) 40(all), aP(44, 0)    6.43    6.44    9.85 104.22  99.31 107.32 pr:    365.16, r:     365.16
UM TTTSOLUTION  7:  21 310(sub) 40(all), aP(44, 0)    5.42    9.67   12.18 101.76 100.83  93.39 pr:    610.34, r:     610.34
Peak table: 500(sub) 46(all)
Best cell:   401 indexed, Niggli aP(31, 0):     2.55     5.35     9.26    85.62    84.35    76.73 prim:    122.17, red:     122.17
UM TTTSOLUTION  1:  22 401(sub) 40(all), aP(31, 0)    2.55    5.35    9.26  85.62  84.35  76.73 pr:    122.17, r:     122.17
UM TTTSOLUTION  2:  23 429(sub) 42(all), aP(44, 0)    6.47    8.15    9.25  92.82  95.58  92.16 pr:    484.26, r:     484.26
UM TTTSOLUTION  3:  24 361(sub) 42(all), aP(44, 0)    6.45   10.31   12.54 113.82  92.23 102.18 pr:    738.22, r:     738.22
UM TTTSOLUTION  4:  25 431(sub) 42(all), aP(44, 0)   10.21   10.58   10.76 111.49 106.05 103.10 pr:    968.02, r:     968.02
UM TTTSOLUTION  5:  26 380(sub) 40(all), mI(10, 2)   12.43   14.23   13.05  90.92 110.08  89.84 pr:   1083.50, r:    2167.00
UM TTTSOLUTION  6:  27 387(sub) 42(all), aP(44, 0)    5.09    5.23    9.25  90.97  95.73 102.06 pr:    239.47, r:     239.47
UM TTTSOLUTION  7:  28 394(sub) 40(all), aP(44, 0)    6.43    6.44    9.85 104.22  99.31 107.32 pr:    365.16, r:     365.16
Peak table: 500(sub) 46(all)
Best cell:   401 indexed, Niggli aP(31, 0):     2.55     5.35     9.26    85.62    84.35    76.73 prim:    122.17, red:     122.17
Make subset: 0.00011
Make T-vectors: 0.02209
Make unit cell: 0.05915
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 46 (total:46,skipped:0) (86.96%)
   UB - matrix:
       0.002642   -0.002825   -0.002115   (  0.000021    0.000062    0.000021 )
      -0.009798    0.000282   -0.000302   (  0.000028    0.000084    0.000028 )
      -0.000188    0.003905   -0.001696   (  0.000028    0.000083    0.000028 )
   M - matrix:
       0.000104   -0.000013   -0.000003   (  0.000004    0.000001    0.000001 )
      -0.000013    0.000024   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.58(5)  5.31(6)  9.19(10)       
      86.6(9)  83(2)    74(2)     
      V = 120(3) 
UB fit with 40 obs out of 46 (total:46,skipped:0) (86.96%)
   UB - matrix:
       0.003150   -0.002910   -0.002165   (  0.000243    0.000042    0.000023 )
      -0.009670    0.000260   -0.000313   (  0.000181    0.000031    0.000017 )
      -0.000438    0.003948   -0.001672   (  0.000321    0.000055    0.000030 )
   M - matrix:
       0.000104   -0.000013   -0.000003   (  0.000004    0.000001    0.000001 )
      -0.000013    0.000024   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.58(5)  5.31(6)  9.19(10)       
      86.6(9)  83(2)    74(2)     
      V = 120(3) 
UB fit with 40 obs out of 46 (total:46,skipped:0) (86.96%)
   UB - matrix:
       0.003150   -0.002910   -0.002165   (  0.000243    0.000042    0.000023 )
      -0.009670    0.000260   -0.000313   (  0.000181    0.000031    0.000017 )
      -0.000438    0.003948   -0.001672   (  0.000321    0.000055    0.000030 )
   M - matrix:
       0.000104   -0.000013   -0.000003   (  0.000004    0.000001    0.000001 )
      -0.000013    0.000024   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.58(5)  5.31(6)  9.19(10)       
      86.6(9)  83(2)    74(2)     
      V = 120(3) 
Primitive unit cell refinement
UB fit with 40 obs out of 46 (total:46,skipped:0) (86.96%)
   UB - matrix:
       0.003150   -0.002910   -0.002165   (  0.000243    0.000042    0.000023 )
      -0.009670    0.000260   -0.000313   (  0.000181    0.000031    0.000017 )
      -0.000438    0.003948   -0.001672   (  0.000321    0.000055    0.000030 )
   M - matrix:
       0.000104   -0.000013   -0.000003   (  0.000004    0.000001    0.000001 )
      -0.000013    0.000024   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000000    0.000008   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.58(5)  5.31(6)  9.19(10)       
      86.6(9)  83(2)    74(2)     
      V = 120(3) 
   UB - matrix:
      -0.000240    0.002910   -0.002165   (  0.000201    0.000042    0.000023 )
       0.009410   -0.000260   -0.000313   (  0.000150    0.000031    0.000017 )
      -0.003510   -0.003948   -0.001672   (  0.000265    0.000055    0.000030 )
   M - matrix:
       0.000101    0.000011    0.000003   (  0.000003    0.000001    0.000001 )
       0.000011    0.000024    0.000000   (  0.000001    0.000001    0.000000 )
       0.000003    0.000000    0.000008   (  0.000001    0.000000    0.000000 )
UB fit with 40 obs out of 46 (total:46,skipped:0) (86.96%)
    unit cell:
       2.58(4)  5.24(6)   9.19(10)       
      90.1(9)  97(1)    102(2)     
      V = 120(3) 
   UB - matrix:
      -0.000298    0.002931   -0.002168   (  0.000165    0.000034    0.000017 )
       0.009959   -0.000384   -0.000255   (  0.000248    0.000051    0.000026 )
      -0.003088   -0.004021   -0.001618   (  0.000262    0.000054    0.000027 )
   M - matrix:
       0.000109    0.000008    0.000003   (  0.000005    0.000001    0.000001 )
       0.000008    0.000025    0.000000   (  0.000001    0.000000    0.000000 )
       0.000003    0.000000    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 20 obs out of 27 (total:27,skipped:0) (74.07%)
    unit cell:
       2.45(6)  5.09(5)  9.29(8)       
      90.1(8)  96(1)    98(1)    
      V = 114(3) 
   UB - matrix:
      -0.000298    0.002931   -0.002168   (  0.000165    0.000034    0.000017 )
       0.009959   -0.000384   -0.000255   (  0.000248    0.000051    0.000026 )
      -0.003088   -0.004021   -0.001618   (  0.000262    0.000054    0.000027 )
   M - matrix:
       0.000109    0.000008    0.000003   (  0.000005    0.000001    0.000001 )
       0.000008    0.000025    0.000000   (  0.000001    0.000000    0.000000 )
       0.000003    0.000000    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 20 obs out of 27 (total:27,skipped:0) (74.07%)
    unit cell:
       2.45(6)  5.09(5)  9.29(8)       
      90.1(8)  96(1)    98(1)    
      V = 114(3) 
   UB - matrix:
      -0.000298    0.002931   -0.002168   (  0.000165    0.000034    0.000017 )
       0.009959   -0.000384   -0.000255   (  0.000248    0.000051    0.000026 )
      -0.003088   -0.004021   -0.001618   (  0.000262    0.000054    0.000027 )
   M - matrix:
       0.000109    0.000008    0.000003   (  0.000005    0.000001    0.000001 )
       0.000008    0.000025    0.000000   (  0.000001    0.000000    0.000000 )
       0.000003    0.000000    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 20 obs out of 27 (total:27,skipped:0) (74.07%)
    unit cell:
       2.45(6)  5.09(5)  9.29(8)       
      90.1(8)  96(1)    98(1)    
      V = 114(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 146 peaks in the peak location table
146 peak locations are merged to 27 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 27 unindexed peaks to the CrysAlis peak table (27 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
38 peak differences on 15 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742249!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 390(sub) 38(all), aP(31, 0)    6.56    8.07    9.89  71.43  75.77  89.59 pr:    479.83, r:     479.83
UM TTTSOLUTION  2:   2 360(sub) 38(all), aP(31, 0)   10.49   13.63   14.35  81.44  72.20  82.50 pr:   1922.83, r:    1922.83
UM TTTSOLUTION  3:   3 375(sub) 38(all), aP(31, 0)    8.13    9.85   31.86  86.78  85.06  71.44 pr:   2409.35, r:    2409.35
UM TTTSOLUTION  4:   4 385(sub) 34(all), aP(31, 0)    5.19    5.23    9.14  81.94  88.95  78.04 pr:    240.43, r:     240.43
UM TTTSOLUTION  5:   5 365(sub) 34(all), aP(44, 0)    8.08    9.86   10.61  96.27 111.75 108.45 pr:    719.90, r:     719.90
UM TTTSOLUTION  6:   6 395(sub) 34(all), aP(31, 0)    8.07   10.72   11.76  71.32  84.97  85.19 pr:    958.66, r:     958.66
UM TTTSOLUTION  7:   7 330(sub) 34(all), aP(31, 0)    5.19   16.83   18.24  65.78  88.78  82.90 pr:   1440.71, r:    1440.71
Peak table: 500(sub) 38(all)
Best cell:   390 indexed, Niggli aP(31, 0):     6.56     8.07     9.89    71.43    75.77    89.59 prim:    479.83, red:     479.83
UM TTTSOLUTION  1:   8 441(sub) 38(all), aP(44, 0)    6.55    7.88    9.83 107.48 103.88  90.51 pr:    467.52, r:     467.52
UM TTTSOLUTION  2:   9 437(sub) 38(all), aP(44, 0)   10.33   10.33   10.39  91.99 118.44 101.24 pr:    945.91, r:     945.91
UM TTTSOLUTION  3:  10 360(sub) 38(all), aP(31, 0)   10.49   13.63   14.35  81.44  72.20  82.50 pr:   1922.83, r:    1922.83
UM TTTSOLUTION  4:  11 375(sub) 38(all), aP(31, 0)    8.13    9.85   31.86  86.78  85.06  71.44 pr:   2409.35, r:    2409.35
UM TTTSOLUTION  5:  12 385(sub) 34(all), aP(31, 0)    5.19    5.23    9.14  81.94  88.95  78.04 pr:    240.43, r:     240.43
UM TTTSOLUTION  6:  13 365(sub) 34(all), aP(44, 0)    8.08    9.86   10.61  96.27 111.75 108.45 pr:    719.90, r:     719.90
UM TTTSOLUTION  7:  14 382(sub) 34(all), aP(44, 0)    8.00   11.76   13.09  94.72 103.48  94.62 pr:   1186.94, r:    1186.94
Peak table: 500(sub) 38(all)
Best cell:   441 indexed, Niggli aP(44, 0):     6.55     7.88     9.83   107.48   103.88    90.51 prim:    467.52, red:     467.52
UM TTTSOLUTION  1:  15 441(sub) 38(all), aP(44, 0)    6.55    7.88    9.83 107.48 103.88  90.51 pr:    467.52, r:     467.52
UM TTTSOLUTION  2:  16 437(sub) 38(all), aP(44, 0)   10.33   10.33   10.39  91.99 118.44 101.24 pr:    945.91, r:     945.91
UM TTTSOLUTION  3:  17 370(sub) 38(all), aP(31, 0)   10.41   10.60   14.36  74.25  72.25  77.37 pr:   1436.52, r:    1436.52
UM TTTSOLUTION  4:  18 360(sub) 38(all), aP(31, 0)   10.49   13.63   14.35  81.44  72.20  82.50 pr:   1922.83, r:    1922.83
UM TTTSOLUTION  5:  19 375(sub) 38(all), aP(31, 0)    8.13    9.85   31.86  86.78  85.06  71.44 pr:   2409.35, r:    2409.35
UM TTTSOLUTION  6:  20 385(sub) 34(all), aP(31, 0)    5.19    5.23    9.14  81.94  88.95  78.04 pr:    240.43, r:     240.43
UM TTTSOLUTION  7:  21 365(sub) 34(all), aP(44, 0)    8.08    9.86   10.61  96.27 111.75 108.45 pr:    719.90, r:     719.90
Peak table: 500(sub) 38(all)
Best cell:   441 indexed, Niggli aP(44, 0):     6.55     7.88     9.83   107.48   103.88    90.51 prim:    467.52, red:     467.52
UM TTTSOLUTION  1:  22 441(sub) 38(all), aP(44, 0)    6.55    7.88    9.83 107.48 103.88  90.51 pr:    467.52, r:     467.52
UM TTTSOLUTION  2:  23 437(sub) 38(all), aP(44, 0)   10.33   10.33   10.39  91.99 118.44 101.24 pr:    945.91, r:     945.91
UM TTTSOLUTION  3:  24 370(sub) 38(all), aP(31, 0)   10.41   10.60   14.36  74.25  72.25  77.37 pr:   1436.52, r:    1436.52
UM TTTSOLUTION  4:  25 360(sub) 38(all), aP(31, 0)   10.49   13.63   14.35  81.44  72.20  82.50 pr:   1922.83, r:    1922.83
UM TTTSOLUTION  5:  26 375(sub) 38(all), aP(31, 0)    8.13    9.85   31.86  86.78  85.06  71.44 pr:   2409.35, r:    2409.35
UM TTTSOLUTION  6:  27 385(sub) 34(all), aP(31, 0)    5.19    5.23    9.14  81.94  88.95  78.04 pr:    240.43, r:     240.43
UM TTTSOLUTION  7:  28 365(sub) 34(all), aP(44, 0)    8.08    9.86   10.61  96.27 111.75 108.45 pr:    719.90, r:     719.90
Peak table: 500(sub) 38(all)
Best cell:   441 indexed, Niggli aP(44, 0):     6.55     7.88     9.83   107.48   103.88    90.51 prim:    467.52, red:     467.52
UM TTTSOLUTION  1:  29 441(sub) 38(all), aP(44, 0)    6.55    7.88    9.83 107.48 103.88  90.51 pr:    467.52, r:     467.52
UM TTTSOLUTION  2:  30 437(sub) 38(all), aP(44, 0)   10.33   10.33   10.39  91.99 118.44 101.24 pr:    945.91, r:     945.91
UM TTTSOLUTION  3:  31 370(sub) 38(all), aP(31, 0)   10.41   10.60   14.36  74.25  72.25  77.37 pr:   1436.52, r:    1436.52
UM TTTSOLUTION  4:  32 360(sub) 38(all), aP(31, 0)   10.49   13.63   14.35  81.44  72.20  82.50 pr:   1922.83, r:    1922.83
UM TTTSOLUTION  5:  33 375(sub) 38(all), aP(31, 0)    8.13    9.85   31.86  86.78  85.06  71.44 pr:   2409.35, r:    2409.35
UM TTTSOLUTION  6:  34 385(sub) 34(all), aP(31, 0)    5.19    5.23    9.14  81.94  88.95  78.04 pr:    240.43, r:     240.43
UM TTTSOLUTION  7:  35 365(sub) 34(all), aP(44, 0)    8.08    9.86   10.61  96.27 111.75 108.45 pr:    719.90, r:     719.90
Peak table: 500(sub) 38(all)
Best cell:   441 indexed, Niggli aP(44, 0):     6.55     7.88     9.83   107.48   103.88    90.51 prim:    467.52, red:     467.52
Make subset: 0.00009
Make T-vectors: 0.02285
Make unit cell: 0.06956
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
   UB - matrix:
       0.002453   -0.000527    0.002196   (  0.000165    0.000034    0.000017 )
       0.002387    0.002671    0.000301   (  0.000248    0.000051    0.000026 )
      -0.002001    0.001959    0.001658   (  0.000262    0.000054    0.000027 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   7.51(7)  9.91(8)       
      106.8(8)  103.6(7)  91.9(8)  
      V = 449(7) 
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
   UB - matrix:
       0.002457   -0.000498    0.002189   (  0.000012    0.000040    0.000014 )
       0.002429    0.002805    0.000248   (  0.000012    0.000040    0.000014 )
      -0.001974    0.002057    0.001621   (  0.000017    0.000055    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   7.51(7)  9.91(8)       
      106.8(8)  103.6(7)  91.9(8)  
      V = 449(7) 
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
   UB - matrix:
       0.002457   -0.000498    0.002189   (  0.000012    0.000040    0.000014 )
       0.002429    0.002805    0.000248   (  0.000012    0.000040    0.000014 )
      -0.001974    0.002057    0.001621   (  0.000017    0.000055    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   7.51(7)  9.91(8)       
      106.8(8)  103.6(7)  91.9(8)  
      V = 449(7) 
Primitive unit cell refinement
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
   UB - matrix:
       0.002457   -0.000498    0.002189   (  0.000012    0.000040    0.000014 )
       0.002429    0.002805    0.000248   (  0.000012    0.000040    0.000014 )
      -0.001974    0.002057    0.001621   (  0.000017    0.000055    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   7.51(7)  9.91(8)       
      106.8(8)  103.6(7)  91.9(8)  
      V = 449(7) 
   UB - matrix:
       0.002457   -0.000498    0.002189   (  0.000012    0.000040    0.000014 )
       0.002429    0.002805    0.000248   (  0.000012    0.000040    0.000014 )
      -0.001974    0.002057    0.001621   (  0.000017    0.000055    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 38 obs out of 38 (total:38,skipped:0) (100.00%)
    unit cell:
        6.53(6)   7.51(7)  9.91(8)       
      106.8(8)  103.6(7)  91.9(8)  
      V = 449(7) 
   UB - matrix:
       0.002473   -0.000463    0.002171   (  0.000016    0.000050    0.000017 )
       0.002423    0.002807    0.000257   (  0.000022    0.000065    0.000022 )
      -0.001971    0.002056    0.001616   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 27 (total:27,skipped:0) (100.00%)
    unit cell:
        6.53(9)   7.55(11) 10.02(11)       
      108(1)    104(1)     92(1)     
      V = 455(10) 
   UB - matrix:
       0.002473   -0.000463    0.002171   (  0.000016    0.000050    0.000017 )
       0.002423    0.002807    0.000257   (  0.000022    0.000065    0.000022 )
      -0.001971    0.002056    0.001616   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 27 (total:27,skipped:0) (100.00%)
    unit cell:
        6.53(9)   7.55(11) 10.02(11)       
      108(1)    104(1)     92(1)     
      V = 455(10) 
   UB - matrix:
       0.002473   -0.000463    0.002171   (  0.000016    0.000050    0.000017 )
       0.002423    0.002807    0.000257   (  0.000022    0.000065    0.000022 )
      -0.001971    0.002056    0.001616   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 27 (total:27,skipped:0) (100.00%)
    unit cell:
        6.53(9)   7.55(11) 10.02(11)       
      108(1)    104(1)     92(1)     
      V = 455(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:29 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 156 peaks in the peak location table
156 peak locations are merged to 27 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 27 unindexed peaks to the CrysAlis peak table (27 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:30 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
34 peak differences on 15 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742250!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 405(sub) 34(all), aP(31, 0)    6.55    7.93    9.73  73.10  76.04  90.00 pr:    468.05, r:     468.05
UM TTTSOLUTION  2:   2 439(sub) 34(all), aP(31, 0)    7.56   10.35   12.86  67.39  79.67  74.68 pr:    892.98, r:     892.98
UM TTTSOLUTION  3:   3 378(sub) 34(all), aP(31, 0)   10.36   10.64   14.31  74.22  71.03  76.47 pr:   1418.28, r:    1418.28
UM TTTSOLUTION  4:   4 408(sub) 34(all), aP(31, 0)   11.08   12.82   14.28  68.42  71.27  76.03 pr:   1769.30, r:    1769.30
UM TTTSOLUTION  5:   5 339(sub) 34(all), aP(31, 0)   11.56   13.05   14.76  66.64  80.40  82.92 pr:   2011.59, r:    2011.59
UM TTTSOLUTION  6:   6 372(sub) 30(all), mC(20, 2)   20.60   13.04    8.06  89.15 100.17  90.63 pr:   1065.19, r:    2130.39
UM TTTSOLUTION  7:   7 360(sub) 30(all), aP(31, 0)    6.52    8.38    9.70  85.44  87.23  89.86 pr:    527.21, r:     527.21
Peak table: 500(sub) 34(all)
Best cell:   405 indexed, Niggli aP(31, 0):     6.55     7.93     9.73    73.10    76.04    90.00 prim:    468.05, red:     468.05
UM TTTSOLUTION  1:   8 405(sub) 34(all), aP(31, 0)    6.55    7.93    9.73  73.10  76.04  90.00 pr:    468.05, r:     468.05
UM TTTSOLUTION  2:   9 439(sub) 34(all), aP(31, 0)    7.56   10.35   12.86  67.39  79.67  74.68 pr:    892.98, r:     892.98
UM TTTSOLUTION  3:  10 417(sub) 34(all), aP(44, 0)    9.80   10.62   14.33  97.85 109.90 101.99 pr:   1336.62, r:    1336.62
UM TTTSOLUTION  4:  11 392(sub) 34(all), aP(31, 0)   10.67   10.69   13.70  77.40  81.39  87.97 pr:   1507.90, r:    1507.90
UM TTTSOLUTION  5:  12 408(sub) 34(all), aP(31, 0)   11.08   12.82   14.28  68.42  71.27  76.03 pr:   1769.30, r:    1769.30
UM TTTSOLUTION  6:  13 339(sub) 34(all), aP(31, 0)   11.56   13.05   14.76  66.64  80.40  82.92 pr:   2011.59, r:    2011.59
UM TTTSOLUTION  7:  14 372(sub) 30(all), mC(20, 2)   20.60   13.04    8.06  89.15 100.17  90.63 pr:   1065.19, r:    2130.39
Peak table: 500(sub) 34(all)
Best cell:   405 indexed, Niggli aP(31, 0):     6.55     7.93     9.73    73.10    76.04    90.00 prim:    468.05, red:     468.05
UM TTTSOLUTION  1:  15 405(sub) 34(all), aP(31, 0)    6.55    7.93    9.73  73.10  76.04  90.00 pr:    468.05, r:     468.05
UM TTTSOLUTION  2:  16 439(sub) 34(all), aP(31, 0)    7.56   10.35   12.86  67.39  79.67  74.68 pr:    892.98, r:     892.98
UM TTTSOLUTION  3:  17 417(sub) 34(all), aP(44, 0)    9.80   10.62   14.33  97.85 109.90 101.99 pr:   1336.62, r:    1336.62
UM TTTSOLUTION  4:  18 392(sub) 34(all), aP(31, 0)   10.67   10.69   13.70  77.40  81.39  87.97 pr:   1507.90, r:    1507.90
UM TTTSOLUTION  5:  19 408(sub) 34(all), aP(31, 0)   11.08   12.82   14.28  68.42  71.27  76.03 pr:   1769.30, r:    1769.30
UM TTTSOLUTION  6:  20 339(sub) 34(all), aP(31, 0)   11.56   13.05   14.76  66.64  80.40  82.92 pr:   2011.59, r:    2011.59
UM TTTSOLUTION  7:  21 372(sub) 30(all), mC(20, 2)   20.60   13.04    8.06  89.15 100.17  90.63 pr:   1065.19, r:    2130.39
Peak table: 500(sub) 34(all)
Best cell:   405 indexed, Niggli aP(31, 0):     6.55     7.93     9.73    73.10    76.04    90.00 prim:    468.05, red:     468.05
UM TTTSOLUTION  1:  22 405(sub) 34(all), aP(31, 0)    6.55    7.93    9.73  73.10  76.04  90.00 pr:    468.05, r:     468.05
UM TTTSOLUTION  2:  23 439(sub) 34(all), aP(31, 0)    7.56   10.35   12.86  67.39  79.67  74.68 pr:    892.98, r:     892.98
UM TTTSOLUTION  3:  24 417(sub) 34(all), aP(44, 0)    9.80   10.62   14.33  97.85 109.90 101.99 pr:   1336.62, r:    1336.62
UM TTTSOLUTION  4:  25 392(sub) 34(all), aP(31, 0)   10.67   10.69   13.70  77.40  81.39  87.97 pr:   1507.90, r:    1507.90
UM TTTSOLUTION  5:  26 408(sub) 34(all), aP(31, 0)   11.08   12.82   14.28  68.42  71.27  76.03 pr:   1769.30, r:    1769.30
UM TTTSOLUTION  6:  27 339(sub) 34(all), aP(31, 0)   11.56   13.05   14.76  66.64  80.40  82.92 pr:   2011.59, r:    2011.59
UM TTTSOLUTION  7:  28 372(sub) 30(all), mC(20, 2)   20.60   13.04    8.06  89.15 100.17  90.63 pr:   1065.19, r:    2130.39
Peak table: 500(sub) 34(all)
Best cell:   405 indexed, Niggli aP(31, 0):     6.55     7.93     9.73    73.10    76.04    90.00 prim:    468.05, red:     468.05
Make subset: 0.00009
Make T-vectors: 0.02198
Make unit cell: 0.07527
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.002442    0.000574    0.002210   (  0.000016    0.000050    0.000017 )
      -0.002375   -0.002641    0.000312   (  0.000022    0.000065    0.000022 )
       0.002015   -0.001926    0.001667   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.52(6)  7.52(8)  9.93(8)       
      73.0(8)  76.5(8)  92.0(8)  
      V = 451(7) 
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.002462    0.000486    0.002185   (  0.000013    0.000043    0.000015 )
      -0.002429   -0.002805    0.000248   (  0.000013    0.000043    0.000015 )
       0.001975   -0.002053    0.001622   (  0.000018    0.000058    0.000020 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.52(6)  7.52(8)  9.93(8)       
      73.0(8)  76.5(8)  92.0(8)  
      V = 451(7) 
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.002462    0.000486    0.002185   (  0.000013    0.000043    0.000015 )
      -0.002429   -0.002805    0.000248   (  0.000013    0.000043    0.000015 )
       0.001975   -0.002053    0.001622   (  0.000018    0.000058    0.000020 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.52(6)  7.52(8)  9.93(8)       
      73.0(8)  76.5(8)  92.0(8)  
      V = 451(7) 
Primitive unit cell refinement
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.002462    0.000486    0.002185   (  0.000013    0.000043    0.000015 )
      -0.002429   -0.002805    0.000248   (  0.000013    0.000043    0.000015 )
       0.001975   -0.002053    0.001622   (  0.000018    0.000058    0.000020 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.52(6)  7.52(8)  9.93(8)       
      73.0(8)  76.5(8)  92.0(8)  
      V = 451(7) 
   UB - matrix:
       0.002462   -0.000486    0.002185   (  0.000013    0.000043    0.000015 )
       0.002429    0.002805    0.000248   (  0.000013    0.000043    0.000015 )
      -0.001975    0.002053    0.001622   (  0.000018    0.000058    0.000020 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
    unit cell:
        6.52(6)   7.52(8)  9.93(8)       
      107.0(8)  103.5(8)  92.0(8)  
      V = 451(7) 
   UB - matrix:
       0.002473   -0.000463    0.002171   (  0.000016    0.000050    0.000017 )
       0.002423    0.002807    0.000257   (  0.000022    0.000065    0.000022 )
      -0.001971    0.002056    0.001616   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 27 (total:27,skipped:0) (100.00%)
    unit cell:
        6.53(9)   7.55(11) 10.02(11)       
      108(1)    104(1)     92(1)     
      V = 455(10) 
   UB - matrix:
       0.002473   -0.000463    0.002171   (  0.000016    0.000050    0.000017 )
       0.002423    0.002807    0.000257   (  0.000022    0.000065    0.000022 )
      -0.001971    0.002056    0.001616   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 27 (total:27,skipped:0) (100.00%)
    unit cell:
        6.53(9)   7.55(11) 10.02(11)       
      108(1)    104(1)     92(1)     
      V = 455(10) 
   UB - matrix:
       0.002473   -0.000463    0.002171   (  0.000016    0.000050    0.000017 )
       0.002423    0.002807    0.000257   (  0.000022    0.000065    0.000022 )
      -0.001971    0.002056    0.001616   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 27 obs out of 27 (total:27,skipped:0) (100.00%)
    unit cell:
        6.53(9)   7.55(11) 10.02(11)       
      108(1)    104(1)     92(1)     
      V = 455(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:30 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:30 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 162 peaks in the peak location table
162 peak locations are merged to 29 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 29 unindexed peaks to the CrysAlis peak table (29 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:30 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
44 peak differences on 15 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742250!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:   2 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:   3 316(sub) 44(all), aP(44, 0)   11.26   12.87   15.92 112.20  92.37 100.32 pr:   2086.84, r:    2086.84
UM TTTSOLUTION  4:   4 294(sub) 42(all), aP(44, 0)   10.54   15.71   16.22 103.22  96.49  92.00 pr:   2593.46, r:    2593.46
UM TTTSOLUTION  5:   5 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  6:   6 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  7:   7 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTTSOLUTION  1:   8 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:   9 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  10 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  11 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  12 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  13 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  14 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTTSOLUTION  1:  15 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  16 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  17 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  18 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  19 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  20 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  21 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTTSOLUTION  1:  22 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  23 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  24 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  25 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  26 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  27 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  28 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  30 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  31 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  32 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  33 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  34 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  35 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTTSOLUTION  1:  36 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  37 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  38 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  39 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  40 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  41 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  42 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  44 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  45 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  46 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  47 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  48 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  49 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTTSOLUTION  1:  50 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  51 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  52 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  53 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  54 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  55 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  56 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  58 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  59 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  60 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  61 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  62 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  63 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
UM TTTSOLUTION  1:  64 334(sub) 44(all), mI(39, 2)   13.04    8.59   19.27  89.81 105.15  89.75 pr:   1042.41, r:    2084.83
UM TTTSOLUTION  2:  65 317(sub) 44(all), mI(27, 2)   21.78    8.59   19.59  90.52 121.94  90.44 pr:   1555.49, r:    3110.98
UM TTTSOLUTION  3:  66 352(sub) 40(all), mC(14, 2)    6.51    8.53    9.33  89.42  94.77  89.61 pr:    257.72, r:     515.43
UM TTTSOLUTION  4:  67 376(sub) 40(all), mI(43, 2)    5.16   17.78   10.33  89.44  92.71  89.07 pr:    473.18, r:     946.35
UM TTTSOLUTION  5:  68 341(sub) 40(all), aP(31, 0)    5.42    9.31   10.67  85.93  76.65  86.72 pr:    522.82, r:     522.82
UM TTTSOLUTION  6:  69 323(sub) 40(all), aP(31, 0)    8.70    9.24   10.25  83.04  69.00  88.12 pr:    763.26, r:     763.26
UM TTTSOLUTION  7:  70 360(sub) 40(all), aP(44, 0)    8.23   11.75   12.69  94.63 102.26  94.52 pr:   1190.47, r:    1190.47
Peak table: 500(sub) 44(all)
Best cell:   334 indexed, Niggli mI(39, 2):    13.04     8.59    19.27    89.81   105.15    89.75 prim:   1042.41, red:    2084.83
Make subset: 0.00034
Make T-vectors: 0.04824
Make unit cell: 0.16011
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 44 (total:44,skipped:0) (95.45%)
   UB - matrix:
       0.000262   -0.002099    0.000214   (  0.000016    0.000050    0.000017 )
      -0.002533   -0.000358    0.000992   (  0.000022    0.000065    0.000022 )
      -0.001958   -0.001659   -0.001833   (  0.000026    0.000078    0.000027 )
   M - matrix:
       0.000010    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000008    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.54(14) 10.62(17)  13.0(2)       
      114(2)     89(1)     110(1)   
      V = 1005(20) 
UB fit with 42 obs out of 44 (total:44,skipped:0) (95.45%)
   UB - matrix:
       0.000394   -0.002149    0.000171   (  0.000066    0.000025    0.000023 )
      -0.002546   -0.000354    0.000996   (  0.000054    0.000021    0.000019 )
      -0.001817   -0.001711   -0.001880   (  0.000085    0.000033    0.000030 )
   M - matrix:
       0.000010    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000008    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.54(14) 10.62(17)  13.0(2)       
      114(2)     89(1)     110(1)   
      V = 1005(20) 
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
       0.000394   -0.002149    0.000171   (  0.000066    0.000025    0.000023 )
      -0.002546   -0.000354    0.000996   (  0.000054    0.000021    0.000019 )
      -0.001817   -0.001711   -0.001880   (  0.000085    0.000033    0.000030 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000008    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.64(8) 10.55(9)  12.97(14)       
      114.2(9)  87.1(9)  107.7(9)   
      V = 906(16) 
Primitive unit cell refinement
UB fit with 42 obs out of 44 (total:44,skipped:0) (95.45%)
   UB - matrix:
       0.000394   -0.002149    0.000171   (  0.000066    0.000025    0.000023 )
      -0.002546   -0.000354    0.000996   (  0.000054    0.000021    0.000019 )
      -0.001817   -0.001711   -0.001880   (  0.000085    0.000033    0.000030 )
   M - matrix:
       0.000010    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000008    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.54(14) 10.62(17)  13.0(2)       
      114(2)     89(1)     110(1)   
      V = 1005(20) 
   No constraint
   UB - matrix:
       0.001245   -0.001469    0.001074   (  0.000010    0.000079    0.000013 )
       0.001173    0.002369    0.000177   (  0.000008    0.000064    0.000010 )
      -0.001025    0.000962    0.000855   (  0.000013    0.000102    0.000016 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000009   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001245   -0.001469    0.001074   (  0.000010    0.000079    0.000013 )
       0.001173    0.002369    0.000177   (  0.000008    0.000064    0.000010 )
      -0.001025    0.000962    0.000855   (  0.000013    0.000102    0.000016 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000003    0.000000 )
       0.000000    0.000013   -0.000001   (  0.000003    0.000024    0.000004 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000004    0.000001 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
      13.0(2)   8.54(16) 18.7(3)       
      85(2)   104(1)     91(2)   
      V = 2009(50) 
    unit cell:
      14(1)    8(9)  20(5)        
      76(60) 103(17) 96(30) 
      V = 2009(2000) 
   No constraint
   UB - matrix:
       0.001250   -0.001449    0.001071   (  0.000008    0.000056    0.000008 )
       0.001189    0.002499    0.000156   (  0.000007    0.000050    0.000008 )
      -0.000999    0.001140    0.000824   (  0.000013    0.000092    0.000014 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001250   -0.001449    0.001071   (  0.000008    0.000056    0.000008 )
       0.001189    0.002499    0.000156   (  0.000007    0.000050    0.000008 )
      -0.000999    0.001140    0.000824   (  0.000013    0.000092    0.000014 )
   M - matrix:
       0.000004   -0.000001    0.000001   (  0.000000    0.000002    0.000000 )
      -0.000001    0.000003    0.000001   (  0.000002    0.000012    0.000002 )
       0.000001    0.000001    0.000002   (  0.000000    0.000002    0.000000 )
UB fit with 29 obs out of 29 (total:29,skipped:0) (100.00%)
    unit cell:
      13.0(2)   8.09(11) 19.1(2)       
      87(1)   105(1)     91(1)   
      V = 1947(40) 
    unit cell:
       12(7)    14(20) 18(12)        
      124(170) 123(90) 57(160) 
      V = 1947(4000) 
   No constraint
   UB - matrix:
       0.001243   -0.001501    0.001079   (  0.000008    0.000055    0.000008 )
       0.001208    0.002655    0.000132   (  0.000010    0.000068    0.000010 )
      -0.000994    0.001184    0.000817   (  0.000011    0.000080    0.000012 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001243   -0.001501    0.001079   (  0.000008    0.000055    0.000008 )
       0.001208    0.002655    0.000132   (  0.000010    0.000068    0.000010 )
      -0.000994    0.001184    0.000817   (  0.000011    0.000080    0.000012 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000002    0.000000 )
       0.000000    0.000009   -0.000000   (  0.000002    0.000010    0.000002 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000002    0.000000 )
UB fit with 29 obs out of 29 (total:29,skipped:0) (100.00%)
    unit cell:
      13.00(18)   7.70(12) 19.1(2)       
      86(1)     105(1)     93(1)   
      V = 1845(40) 
    unit cell:
      12.7(4)   8(4) 19(1)        
      87(20)  105(6) 91(15) 
      V = 1845(900) 
   No constraint
   UB - matrix:
       0.001243   -0.001501    0.001079   (  0.000008    0.000055    0.000008 )
       0.001208    0.002655    0.000132   (  0.000010    0.000068    0.000010 )
      -0.000994    0.001184    0.000817   (  0.000011    0.000080    0.000012 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001243   -0.001501    0.001079   (  0.000008    0.000055    0.000008 )
       0.001208    0.002655    0.000132   (  0.000010    0.000068    0.000010 )
      -0.000994    0.001184    0.000817   (  0.000011    0.000080    0.000012 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000002    0.000000 )
       0.000000    0.000009   -0.000000   (  0.000002    0.000010    0.000002 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000002    0.000000 )
UB fit with 29 obs out of 29 (total:29,skipped:0) (100.00%)
    unit cell:
      13.00(18)   7.70(12) 19.1(2)       
      86(1)     105(1)     93(1)   
      V = 1845(40) 
    unit cell:
      12.7(4)   8(4) 19(1)        
      87(20)  105(6) 91(15) 
      V = 1845(900) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:30 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:30 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 179 peaks in the peak location table
179 peak locations are merged to 34 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 34 unindexed peaks to the CrysAlis peak table (34 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:30 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
68 peak differences on 16 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742250!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 409(sub) 66(all), mI(41, 2)    6.50    8.81   18.55  89.42  94.96  89.81 pr:    528.96, r:    1057.92
UM TTTSOLUTION  2:   2 357(sub) 68(all), mC(39, 2)   19.52    8.34   13.05  89.76 105.58  89.36 pr:   1022.27, r:    2044.54
UM TTTSOLUTION  3:   3 337(sub) 66(all), aP(44, 0)    6.53   15.83   16.07 104.57  99.57  99.46 pr:   1548.22, r:    1548.22
UM TTTSOLUTION  4:   4 389(sub) 64(all), mC(14, 2)    6.50    8.99    9.32  89.29  94.75  89.91 pr:    271.27, r:     542.54
UM TTTSOLUTION  5:   5 322(sub) 64(all), aP(44, 0)    5.13   10.87   22.07  95.68  90.53  92.71 pr:   1223.44, r:    1223.44
Peak table: 500(sub) 68(all)
Best cell:   409 indexed, Niggli mI(41, 2):     6.50     8.81    18.55    89.42    94.96    89.81 prim:    528.96, red:    1057.92
UM TTTSOLUTION  1:   6 409(sub) 66(all), mI(41, 2)    6.50    8.81   18.55  89.42  94.96  89.81 pr:    528.96, r:    1057.92
UM TTTSOLUTION  2:   7 357(sub) 68(all), mC(39, 2)   19.52    8.34   13.05  89.76 105.58  89.36 pr:   1022.27, r:    2044.54
UM TTTSOLUTION  3:   8 428(sub) 66(all), aP(31, 0)    8.81   13.51   14.65  82.83  73.55  71.73 pr:   1585.36, r:    1585.36
UM TTTSOLUTION  4:   9 429(sub) 64(all), mC(14, 2)    6.49    8.83    9.28  89.64  94.96  89.85 pr:    265.34, r:     530.68
UM TTTSOLUTION  5:  10 399(sub) 64(all), mC(39, 2)   28.10    8.56   15.56  89.08 100.69  89.14 pr:   1837.24, r:    3674.48
UM TTTSOLUTION  6:  11 410(sub) 64(all), aP(31, 0)    5.34   11.16   13.73  76.63  79.87  83.86 pr:    781.27, r:     781.27
UM TTTSOLUTION  7:  12 322(sub) 64(all), aP(44, 0)    5.13   10.87   22.07  95.68  90.53  92.71 pr:   1223.44, r:    1223.44
Peak table: 500(sub) 68(all)
Best cell:   409 indexed, Niggli mI(41, 2):     6.50     8.81    18.55    89.42    94.96    89.81 prim:    528.96, red:    1057.92
UM TTTSOLUTION  1:  13 409(sub) 66(all), mI(41, 2)    6.50    8.81   18.55  89.42  94.96  89.81 pr:    528.96, r:    1057.92
UM TTTSOLUTION  2:  14 357(sub) 68(all), mC(39, 2)   19.52    8.34   13.05  89.76 105.58  89.36 pr:   1022.27, r:    2044.54
UM TTTSOLUTION  3:  15 428(sub) 66(all), aP(31, 0)    8.81   13.51   14.65  82.83  73.55  71.73 pr:   1585.36, r:    1585.36
UM TTTSOLUTION  4:  16 429(sub) 64(all), mC(14, 2)    6.49    8.83    9.28  89.64  94.96  89.85 pr:    265.34, r:     530.68
UM TTTSOLUTION  5:  17 399(sub) 64(all), mC(39, 2)   28.10    8.56   15.56  89.08 100.69  89.14 pr:   1837.24, r:    3674.48
UM TTTSOLUTION  6:  18 410(sub) 64(all), aP(31, 0)    5.34   11.16   13.73  76.63  79.87  83.86 pr:    781.27, r:     781.27
UM TTTSOLUTION  7:  19 322(sub) 64(all), aP(44, 0)    5.13   10.87   22.07  95.68  90.53  92.71 pr:   1223.44, r:    1223.44
Peak table: 500(sub) 68(all)
Best cell:   409 indexed, Niggli mI(41, 2):     6.50     8.81    18.55    89.42    94.96    89.81 prim:    528.96, red:    1057.92
UM TTTSOLUTION  1:  20 409(sub) 66(all), mI(41, 2)    6.50    8.81   18.55  89.42  94.96  89.81 pr:    528.96, r:    1057.92
UM TTTSOLUTION  2:  21 357(sub) 68(all), mC(39, 2)   19.52    8.34   13.05  89.76 105.58  89.36 pr:   1022.27, r:    2044.54
UM TTTSOLUTION  3:  22 428(sub) 66(all), aP(31, 0)    8.81   13.51   14.65  82.83  73.55  71.73 pr:   1585.36, r:    1585.36
UM TTTSOLUTION  4:  23 429(sub) 64(all), mC(14, 2)    6.49    8.83    9.28  89.64  94.96  89.85 pr:    265.34, r:     530.68
UM TTTSOLUTION  5:  24 399(sub) 64(all), mC(39, 2)   28.10    8.56   15.56  89.08 100.69  89.14 pr:   1837.24, r:    3674.48
UM TTTSOLUTION  6:  25 410(sub) 64(all), aP(31, 0)    5.34   11.16   13.73  76.63  79.87  83.86 pr:    781.27, r:     781.27
UM TTTSOLUTION  7:  26 322(sub) 64(all), aP(44, 0)    5.13   10.87   22.07  95.68  90.53  92.71 pr:   1223.44, r:    1223.44
Peak table: 500(sub) 68(all)
Best cell:   409 indexed, Niggli mI(41, 2):     6.50     8.81    18.55    89.42    94.96    89.81 prim:    528.96, red:    1057.92
Make subset: 0.00008
Make T-vectors: 0.02863
Make unit cell: 0.07145
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 66 obs out of 68 (total:68,skipped:0) (97.06%)
   UB - matrix:
       0.002539   -0.000242    0.002097   (  0.000008    0.000055    0.000008 )
       0.002333    0.002499    0.000372   (  0.000010    0.000068    0.000010 )
      -0.002021    0.001890    0.001688   (  0.000011    0.000080    0.000012 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000010    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(5)   8.69(7) 10.61(7)       
      114.5(7)  104.0(6)  89.6(6)  
      V = 527(7) 
UB fit with 66 obs out of 68 (total:68,skipped:0) (97.06%)
   UB - matrix:
       0.002540   -0.000239    0.002091   (  0.000009    0.000030    0.000012 )
       0.002335    0.002516    0.000367   (  0.000009    0.000032    0.000013 )
      -0.002007    0.001950    0.001661   (  0.000009    0.000032    0.000013 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000010    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(5)   8.69(7) 10.61(7)       
      114.5(7)  104.0(6)  89.6(6)  
      V = 527(7) 
UB fit with 66 obs out of 68 (total:68,skipped:0) (97.06%)
   UB - matrix:
       0.002540   -0.000239    0.002091   (  0.000009    0.000030    0.000012 )
       0.002335    0.002516    0.000367   (  0.000009    0.000032    0.000013 )
      -0.002007    0.001950    0.001661   (  0.000009    0.000032    0.000013 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000010    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(5)   8.69(7) 10.61(7)       
      114.5(7)  104.0(6)  89.6(6)  
      V = 527(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 66 obs out of 68 (total:68,skipped:0) (97.06%)
   UB - matrix:
       0.002540   -0.000239    0.002091   (  0.000009    0.000030    0.000012 )
       0.002335    0.002516    0.000367   (  0.000009    0.000032    0.000013 )
      -0.002007    0.001950    0.001661   (  0.000009    0.000032    0.000013 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000010    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(5)   8.69(7) 10.61(7)       
      114.5(7)  104.0(6)  89.6(6)  
      V = 527(7) 
   No constraint
   UB - matrix:
      -0.001494    0.001284    0.001046   (  0.000015    0.000036    0.000006 )
      -0.002151   -0.002333    0.000184   (  0.000016    0.000038    0.000007 )
       0.002837   -0.001119    0.000830   (  0.000016    0.000038    0.000007 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000008   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001494    0.001284    0.001046   (  0.000015    0.000036    0.000006 )
      -0.002151   -0.002333    0.000184   (  0.000016    0.000038    0.000007 )
       0.002837   -0.001119    0.000830   (  0.000016    0.000038    0.000007 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 68 (total:68,skipped:0) (97.06%)
    unit cell:
       6.52(5)  8.69(8) 18.68(13)       
      89.8(7)  94.4(6)  89.6(7)   
      V = 1055(15) 
    unit cell:
       6.59(2)  8.5(3) 18.92(9)       
      90.0     94.2(5) 90.0     
      V = 1055(30) 
   No constraint
   UB - matrix:
      -0.001443    0.001413    0.001065   (  0.000017    0.000041    0.000006 )
      -0.002205   -0.002461    0.000162   (  0.000015    0.000038    0.000006 )
       0.002819   -0.001154    0.000822   (  0.000026    0.000063    0.000010 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001443    0.001413    0.001065   (  0.000017    0.000041    0.000006 )
      -0.002205   -0.002461    0.000162   (  0.000015    0.000038    0.000006 )
       0.002819   -0.001154    0.000822   (  0.000026    0.000063    0.000010 )
   M - matrix:
       0.000015    0.000001    0.000001   (  0.000001    0.000002    0.000000 )
       0.000001    0.000012    0.000001   (  0.000002    0.000004    0.000001 )
       0.000001    0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
    unit cell:
       6.53(7)  8.20(8) 18.60(16)       
      92.2(8)  94.6(8)  90.5(9)   
      V = 991(16) 
    unit cell:
       6.8(2)  8(2) 19.4(6)       
      97(9)   96(4) 95(9)   
      V = 991(200) 
   No constraint
   UB - matrix:
      -0.001424    0.001464    0.001074   (  0.000016    0.000039    0.000006 )
      -0.002248   -0.002574    0.000144   (  0.000021    0.000050    0.000008 )
       0.002816   -0.001163    0.000820   (  0.000023    0.000055    0.000008 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001424    0.001464    0.001074   (  0.000016    0.000039    0.000006 )
      -0.002248   -0.002574    0.000144   (  0.000021    0.000050    0.000008 )
       0.002816   -0.001163    0.000820   (  0.000023    0.000055    0.000008 )
   M - matrix:
       0.000015    0.000001    0.000000   (  0.000001    0.000002    0.000000 )
       0.000001    0.000010    0.000000   (  0.000002    0.000004    0.000001 )
       0.000000    0.000000    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
    unit cell:
       6.51(7)  7.91(9) 18.57(15)       
      93.1(8)  94.9(7)  91.7(9)   
      V = 950(16) 
    unit cell:
       6.52(16)  8(2) 18.6(5)       
      94(8)     95(3) 92(8)   
      V = 950(190) 
   No constraint
   UB - matrix:
      -0.001424    0.001464    0.001074   (  0.000016    0.000039    0.000006 )
      -0.002248   -0.002574    0.000144   (  0.000021    0.000050    0.000008 )
       0.002816   -0.001163    0.000820   (  0.000023    0.000055    0.000008 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001424    0.001464    0.001074   (  0.000016    0.000039    0.000006 )
      -0.002248   -0.002574    0.000144   (  0.000021    0.000050    0.000008 )
       0.002816   -0.001163    0.000820   (  0.000023    0.000055    0.000008 )
   M - matrix:
       0.000015    0.000001    0.000000   (  0.000001    0.000002    0.000000 )
       0.000001    0.000010    0.000000   (  0.000002    0.000004    0.000001 )
       0.000000    0.000000    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
    unit cell:
       6.51(7)  7.91(9) 18.57(15)       
      93.1(8)  94.9(7)  91.7(9)   
      V = 950(16) 
    unit cell:
       6.52(16)  8(2) 18.6(5)       
      94(8)     95(3) 92(8)   
      V = 950(190) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:31 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:31 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 201 peaks in the peak location table
201 peak locations are merged to 39 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 39 unindexed peaks to the CrysAlis peak table (39 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
79 peak differences on 18 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742251!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
Peak table: 79(sub) 79(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 77(sub) 79(all), mI(41, 2)    6.56    8.34   18.71  90.26  93.91  89.25 pr:    510.54, r:    1021.07
UM TTTSOLUTION  2:   2 77(sub) 77(all), aP(31, 0)   10.54   10.56   10.68  62.27  76.35  81.16 pr:   1021.07, r:    1021.07
UM TTTSOLUTION  3:   3 77(sub) 77(all), aP(31, 0)   10.56   10.68   15.45  84.03  89.80  62.27 pr:   1531.61, r:    1531.61
Peak table: 79(sub) 79(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.34    18.71    90.26    93.91    89.25 prim:    510.54, red:    1021.07
UM TTTSOLUTION  1:   4 77(sub) 79(all), mI(41, 2)    6.56    8.34   18.71  90.26  93.91  89.25 pr:    510.54, r:    1021.07
UM TTTSOLUTION  2:   5 79(sub) 79(all), mC(39, 2)   19.40    8.34   13.12  90.75 105.80  89.99 pr:   1021.07, r:    2042.14
UM TTTSOLUTION  3:   6 77(sub) 77(all), aP(31, 0)   10.56   10.68   15.45  84.03  89.80  62.27 pr:   1531.61, r:    1531.61
Peak table: 79(sub) 79(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.34    18.71    90.26    93.91    89.25 prim:    510.54, red:    1021.07
UM TTTSOLUTION  1:   7 77(sub) 79(all), mI(41, 2)    6.56    8.34   18.71  90.26  93.91  89.25 pr:    510.54, r:    1021.07
UM TTTSOLUTION  2:   8 79(sub) 79(all), mC(39, 2)   19.40    8.34   13.12  90.75 105.80  89.99 pr:   1021.07, r:    2042.14
UM TTTSOLUTION  3:   9 77(sub) 77(all), aP(31, 0)   10.56   10.68   15.45  84.03  89.80  62.27 pr:   1531.61, r:    1531.61
Peak table: 79(sub) 79(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.34    18.71    90.26    93.91    89.25 prim:    510.54, red:    1021.07
UM TTTSOLUTION  1:  10 77(sub) 79(all), mI(41, 2)    6.56    8.34   18.71  90.26  93.91  89.25 pr:    510.54, r:    1021.07
UM TTTSOLUTION  2:  11 79(sub) 79(all), mC(39, 2)   19.40    8.34   13.12  90.75 105.80  89.99 pr:   1021.07, r:    2042.14
UM TTTSOLUTION  3:  12 77(sub) 77(all), aP(31, 0)   10.56   10.68   15.45  84.03  89.80  62.27 pr:   1531.61, r:    1531.61
Peak table: 79(sub) 79(all)
Best cell:    77 indexed, Niggli mI(41, 2):     6.56     8.34    18.71    90.26    93.91    89.25 prim:    510.54, red:    1021.07
Make subset: 0.00000
Make T-vectors: 0.00258
Make unit cell: 0.04628
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
   UB - matrix:
      -0.002523   -0.002403   -0.002110   (  0.000016    0.000039    0.000006 )
      -0.002352    0.002227   -0.000348   (  0.000021    0.000050    0.000008 )
       0.001981    0.000400   -0.001630   (  0.000023    0.000055    0.000008 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(5)   7.93(7) 10.56(6)       
      114.1(7)  104.4(6)  89.2(6)  
      V = 481(6) 
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
   UB - matrix:
      -0.002507   -0.002492   -0.002136   (  0.000007    0.000032    0.000009 )
      -0.002385    0.002399   -0.000297   (  0.000008    0.000042    0.000011 )
       0.001977    0.000421   -0.001624   (  0.000007    0.000035    0.000010 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(5)   7.93(7) 10.56(6)       
      114.1(7)  104.4(6)  89.2(6)  
      V = 481(6) 
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
   UB - matrix:
      -0.002507   -0.002492   -0.002136   (  0.000007    0.000032    0.000009 )
      -0.002385    0.002399   -0.000297   (  0.000008    0.000042    0.000011 )
       0.001977    0.000421   -0.001624   (  0.000007    0.000035    0.000010 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(5)   7.93(7) 10.56(6)       
      114.1(7)  104.4(6)  89.2(6)  
      V = 481(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
   UB - matrix:
      -0.002507   -0.002492   -0.002136   (  0.000007    0.000032    0.000009 )
      -0.002385    0.002399   -0.000297   (  0.000008    0.000042    0.000011 )
       0.001977    0.000421   -0.001624   (  0.000007    0.000035    0.000010 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(5)   7.93(7) 10.56(6)       
      114.1(7)  104.4(6)  89.2(6)  
      V = 481(6) 
   No constraint
   UB - matrix:
      -0.001439    0.001424    0.001068   (  0.000011    0.000028    0.000004 )
      -0.002237   -0.002547    0.000149   (  0.000014    0.000036    0.000006 )
       0.002789   -0.001233    0.000812   (  0.000012    0.000031    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001439    0.001424    0.001068   (  0.000011    0.000028    0.000004 )
      -0.002237   -0.002547    0.000149   (  0.000014    0.000036    0.000006 )
       0.002789   -0.001233    0.000812   (  0.000012    0.000031    0.000005 )
   M - matrix:
       0.000015    0.000002    0.000001   (  0.000001    0.000002    0.000000 )
       0.000002    0.000016    0.000001   (  0.000002    0.000005    0.000001 )
       0.000001    0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
       6.53(4)  7.93(6) 18.66(9)       
      91.8(5)  94.3(5)  90.8(6)  
      V = 963(11) 
    unit cell:
       7.04(19)  7(1) 20.0(7)       
      99(10)    96(4) 97(8)   
      V = 963(180) 
   No constraint
   UB - matrix:
      -0.001420    0.001473    0.001075   (  0.000013    0.000032    0.000005 )
      -0.002252   -0.002589    0.000142   (  0.000018    0.000043    0.000007 )
       0.002819   -0.001165    0.000821   (  0.000023    0.000056    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001420    0.001473    0.001075   (  0.000013    0.000032    0.000005 )
      -0.002252   -0.002589    0.000142   (  0.000018    0.000043    0.000007 )
       0.002819   -0.001165    0.000821   (  0.000023    0.000056    0.000009 )
   M - matrix:
       0.000016    0.000002    0.000001   (  0.000001    0.000002    0.000000 )
       0.000002    0.000011    0.000001   (  0.000002    0.000004    0.000001 )
       0.000001    0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 39 obs out of 39 (total:39,skipped:0) (100.00%)
    unit cell:
       6.50(6)  7.87(8) 18.56(13)       
      93.2(7)  95.0(7)  91.8(8)   
      V = 943(15) 
    unit cell:
       6.55(18)  8(2) 18.7(6)       
      97(9)     97(3) 96(9)   
      V = 943(200) 
   No constraint
   UB - matrix:
      -0.001420    0.001473    0.001075   (  0.000013    0.000032    0.000005 )
      -0.002252   -0.002589    0.000142   (  0.000018    0.000043    0.000007 )
       0.002819   -0.001165    0.000821   (  0.000023    0.000056    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001420    0.001473    0.001075   (  0.000013    0.000032    0.000005 )
      -0.002252   -0.002589    0.000142   (  0.000018    0.000043    0.000007 )
       0.002819   -0.001165    0.000821   (  0.000023    0.000056    0.000009 )
   M - matrix:
       0.000016    0.000002    0.000001   (  0.000001    0.000002    0.000000 )
       0.000002    0.000011    0.000001   (  0.000002    0.000004    0.000001 )
       0.000001    0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 39 obs out of 39 (total:39,skipped:0) (100.00%)
    unit cell:
       6.50(6)  7.87(8) 18.56(13)       
      93.2(7)  95.0(7)  91.8(8)   
      V = 943(15) 
    unit cell:
       6.55(18)  8(2) 18.7(6)       
      97(9)     97(3) 96(9)   
      V = 943(200) 
   No constraint
   UB - matrix:
      -0.001420    0.001473    0.001075   (  0.000013    0.000032    0.000005 )
      -0.002252   -0.002589    0.000142   (  0.000018    0.000043    0.000007 )
       0.002819   -0.001165    0.000821   (  0.000023    0.000056    0.000009 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001420    0.001473    0.001075   (  0.000013    0.000032    0.000005 )
      -0.002252   -0.002589    0.000142   (  0.000018    0.000043    0.000007 )
       0.002819   -0.001165    0.000821   (  0.000023    0.000056    0.000009 )
   M - matrix:
       0.000016    0.000002    0.000001   (  0.000001    0.000002    0.000000 )
       0.000002    0.000011    0.000001   (  0.000002    0.000004    0.000001 )
       0.000001    0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 39 obs out of 39 (total:39,skipped:0) (100.00%)
    unit cell:
       6.50(6)  7.87(8) 18.56(13)       
      93.2(7)  95.0(7)  91.8(8)   
      V = 943(15) 
    unit cell:
       6.55(18)  8(2) 18.7(6)       
      97(9)     97(3) 96(9)   
      V = 943(200) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:31 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:31 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 221 peaks in the peak location table
221 peak locations are merged to 42 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 42 unindexed peaks to the CrysAlis peak table (42 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
72 peak differences on 20 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742251!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 391(sub) 68(all), mC(14, 2)    6.52    8.66    9.31  90.64  94.67  89.48 pr:    262.08, r:     524.15
UM TTTSOLUTION  2:   2 452(sub) 68(all), aP(31, 0)    6.53    8.50    9.26  87.94  85.10  89.61 pr:    511.79, r:     511.79
UM TTTSOLUTION  3:   3 448(sub) 68(all), aP(44, 0)    8.47    9.26   10.65  93.58 112.98  92.27 pr:    764.87, r:     764.87
UM TTTSOLUTION  4:   4 446(sub) 68(all), aP(31, 0)    8.50    9.26   13.06  85.10  89.57  87.84 pr:   1023.01, r:    1023.01
UM TTTSOLUTION  5:   5 446(sub) 68(all), aP(44, 0)    9.25   10.65   13.16  98.57  93.42  93.58 pr:   1276.27, r:    1276.27
UM TTTSOLUTION  6:   6 352(sub) 68(all), aP(31, 0)    6.53    9.25   25.81  87.99  89.68  84.97 pr:   1551.05, r:    1551.05
UM TTTSOLUTION  7:   7 387(sub) 68(all), aP(31, 0)    9.25   13.31   15.67  70.52  84.76  89.36 pr:   1811.76, r:    1811.76
Peak table: 500(sub) 72(all)
Best cell:   391 indexed, Niggli mC(14, 2):     6.52     8.66     9.31    90.64    94.67    89.48 prim:    262.08, red:     524.15
UM TTTSOLUTION  1:   8 391(sub) 68(all), mC(14, 2)    6.52    8.66    9.31  90.64  94.67  89.48 pr:    262.08, r:     524.15
UM TTTSOLUTION  2:   9 452(sub) 68(all), aP(31, 0)    6.53    8.50    9.26  87.94  85.10  89.61 pr:    511.79, r:     511.79
UM TTTSOLUTION  3:  10 448(sub) 68(all), aP(44, 0)    8.47    9.26   10.65  93.58 112.98  92.27 pr:    764.87, r:     764.87
UM TTTSOLUTION  4:  11 446(sub) 68(all), aP(31, 0)    8.50    9.26   13.06  85.10  89.57  87.84 pr:   1023.01, r:    1023.01
UM TTTSOLUTION  5:  12 446(sub) 68(all), aP(44, 0)    9.25   10.65   13.16  98.57  93.42  93.58 pr:   1276.27, r:    1276.27
UM TTTSOLUTION  6:  13 352(sub) 68(all), aP(31, 0)    6.53    9.25   25.81  87.99  89.68  84.97 pr:   1551.05, r:    1551.05
UM TTTSOLUTION  7:  14 387(sub) 68(all), aP(31, 0)    9.25   13.31   15.67  70.52  84.76  89.36 pr:   1811.76, r:    1811.76
Peak table: 500(sub) 72(all)
Best cell:   391 indexed, Niggli mC(14, 2):     6.52     8.66     9.31    90.64    94.67    89.48 prim:    262.08, red:     524.15
UM TTTSOLUTION  1:  15 391(sub) 68(all), mC(14, 2)    6.52    8.66    9.31  90.64  94.67  89.48 pr:    262.08, r:     524.15
UM TTTSOLUTION  2:  16 417(sub) 68(all), mC(37, 2)   20.69    5.30    9.25  90.90  95.55  89.70 pr:    504.04, r:    1008.09
UM TTTSOLUTION  3:  17 448(sub) 68(all), aP(44, 0)    8.47    9.26   10.65  93.58 112.98  92.27 pr:    764.87, r:     764.87
UM TTTSOLUTION  4:  18 446(sub) 68(all), aP(31, 0)    8.50    9.26   13.06  85.10  89.57  87.84 pr:   1023.01, r:    1023.01
UM TTTSOLUTION  5:  19 446(sub) 68(all), aP(44, 0)    9.25   10.65   13.16  98.57  93.42  93.58 pr:   1276.27, r:    1276.27
UM TTTSOLUTION  6:  20 352(sub) 68(all), aP(31, 0)    6.53    9.25   25.81  87.99  89.68  84.97 pr:   1551.05, r:    1551.05
UM TTTSOLUTION  7:  21 387(sub) 68(all), aP(31, 0)    9.25   13.31   15.67  70.52  84.76  89.36 pr:   1811.76, r:    1811.76
Peak table: 500(sub) 72(all)
Best cell:   391 indexed, Niggli mC(14, 2):     6.52     8.66     9.31    90.64    94.67    89.48 prim:    262.08, red:     524.15
UM TTTSOLUTION  1:  22 391(sub) 68(all), mC(14, 2)    6.52    8.66    9.31  90.64  94.67  89.48 pr:    262.08, r:     524.15
UM TTTSOLUTION  2:  23 417(sub) 68(all), mC(37, 2)   20.69    5.30    9.25  90.90  95.55  89.70 pr:    504.04, r:    1008.09
UM TTTSOLUTION  3:  24 448(sub) 68(all), aP(44, 0)    8.47    9.26   10.65  93.58 112.98  92.27 pr:    764.87, r:     764.87
UM TTTSOLUTION  4:  25 446(sub) 68(all), aP(31, 0)    8.50    9.26   13.06  85.10  89.57  87.84 pr:   1023.01, r:    1023.01
UM TTTSOLUTION  5:  26 446(sub) 68(all), aP(44, 0)    9.25   10.65   13.16  98.57  93.42  93.58 pr:   1276.27, r:    1276.27
UM TTTSOLUTION  6:  27 352(sub) 68(all), aP(31, 0)    6.53    9.25   25.81  87.99  89.68  84.97 pr:   1551.05, r:    1551.05
UM TTTSOLUTION  7:  28 387(sub) 68(all), aP(31, 0)    9.25   13.31   15.67  70.52  84.76  89.36 pr:   1811.76, r:    1811.76
Peak table: 500(sub) 72(all)
Best cell:   391 indexed, Niggli mC(14, 2):     6.52     8.66     9.31    90.64    94.67    89.48 prim:    262.08, red:     524.15
Make subset: 0.00008
Make T-vectors: 0.02490
Make unit cell: 0.06129
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 68 obs out of 72 (total:72,skipped:0) (94.44%)
   UB - matrix:
      -0.002805   -0.000150    0.002098   (  0.000013    0.000032    0.000005 )
       0.000179   -0.004478    0.000371   (  0.000018    0.000043    0.000007 )
       0.003948    0.001743    0.001668   (  0.000023    0.000056    0.000009 )
   M - matrix:
       0.000024    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000006    0.000023    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.34(3)  5.39(5)   9.27(5)       
      94.3(7)  91.6(5)  105.0(8)  
      V = 257(3) 
UB fit with 68 obs out of 72 (total:72,skipped:0) (94.44%)
   UB - matrix:
      -0.002841   -0.000072    0.002117   (  0.000025    0.000058    0.000013 )
       0.000198   -0.004520    0.000361   (  0.000018    0.000040    0.000009 )
       0.003952    0.001736    0.001666   (  0.000024    0.000056    0.000013 )
   M - matrix:
       0.000024    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000006    0.000023    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.34(3)  5.39(5)   9.27(5)       
      94.3(7)  91.6(5)  105.0(8)  
      V = 257(3) 
UB fit with 68 obs out of 72 (total:72,skipped:0) (94.44%)
   UB - matrix:
      -0.002841   -0.000072    0.002117   (  0.000025    0.000058    0.000013 )
       0.000198   -0.004520    0.000361   (  0.000018    0.000040    0.000009 )
       0.003952    0.001736    0.001666   (  0.000024    0.000056    0.000013 )
   M - matrix:
       0.000024    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000006    0.000023    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.34(3)  5.39(5)   9.27(5)       
      94.3(7)  91.6(5)  105.0(8)  
      V = 257(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 68 obs out of 72 (total:72,skipped:0) (94.44%)
   UB - matrix:
      -0.002841   -0.000072    0.002117   (  0.000025    0.000058    0.000013 )
       0.000198   -0.004520    0.000361   (  0.000018    0.000040    0.000009 )
       0.003952    0.001736    0.001666   (  0.000024    0.000056    0.000013 )
   M - matrix:
       0.000024    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000006    0.000023    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.34(3)  5.39(5)   9.27(5)       
      94.3(7)  91.6(5)  105.0(8)  
      V = 257(3) 
   No constraint
   UB - matrix:
      -0.001456    0.001384    0.002117   (  0.000017    0.000042    0.000013 )
      -0.002161   -0.002359    0.000361   (  0.000012    0.000029    0.000009 )
       0.002844   -0.001108    0.001666   (  0.000016    0.000040    0.000013 )
   M - matrix:
       0.000015   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001456    0.001384    0.002117   (  0.000017    0.000042    0.000013 )
      -0.002161   -0.002359    0.000361   (  0.000012    0.000029    0.000009 )
       0.002844   -0.001108    0.001666   (  0.000016    0.000040    0.000013 )
   M - matrix:
       0.000017    0.000006    0.000003   (  0.000001    0.000002    0.000001 )
       0.000006    0.000024    0.000005   (  0.000002    0.000006    0.000002 )
       0.000003    0.000005    0.000009   (  0.000001    0.000002    0.000001 )
UB fit with 68 obs out of 72 (total:72,skipped:0) (94.44%)
    unit cell:
       6.53(5)  8.51(7)  9.27(7)       
      91.7(7)  94.8(6)  89.5(7)  
      V = 513(7) 
    unit cell:
        7.7(4)  7(1)  10.9(8)       
      109(16)  98(7) 103(13)  
      V = 513(120) 
   No constraint
   UB - matrix:
      -0.001442    0.001418    0.002132   (  0.000013    0.000034    0.000010 )
      -0.002220   -0.002500    0.000313   (  0.000012    0.000031    0.000010 )
       0.002812   -0.001184    0.001639   (  0.000025    0.000064    0.000020 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001442    0.001418    0.002132   (  0.000013    0.000034    0.000010 )
      -0.002220   -0.002500    0.000313   (  0.000012    0.000031    0.000010 )
       0.002812   -0.001184    0.001639   (  0.000025    0.000064    0.000020 )
   M - matrix:
       0.000016    0.000003    0.000002   (  0.000001    0.000002    0.000001 )
       0.000003    0.000015    0.000002   (  0.000002    0.000006    0.000002 )
       0.000002    0.000002    0.000008   (  0.000001    0.000002    0.000001 )
UB fit with 39 obs out of 42 (total:42,skipped:0) (92.86%)
    unit cell:
       6.52(7)  8.08(7)  9.31(7)       
      92.0(7)  94.6(7)  90.7(8)  
      V = 488(7) 
    unit cell:
        7.0(3)  7(2)  10.0(5)       
      101(13)  97(5) 99(12)  
      V = 488(120) 
   No constraint
   UB - matrix:
      -0.001426    0.001463    0.002146   (  0.000013    0.000033    0.000010 )
      -0.002254   -0.002596    0.000283   (  0.000016    0.000041    0.000012 )
       0.002810   -0.001191    0.001636   (  0.000022    0.000056    0.000017 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001426    0.001463    0.002146   (  0.000013    0.000033    0.000010 )
      -0.002254   -0.002596    0.000283   (  0.000016    0.000041    0.000012 )
       0.002810   -0.001191    0.001636   (  0.000022    0.000056    0.000017 )
   M - matrix:
       0.000016    0.000002    0.000002   (  0.000001    0.000002    0.000001 )
       0.000002    0.000013    0.000002   (  0.000002    0.000005    0.000001 )
       0.000002    0.000002    0.000008   (  0.000001    0.000001    0.000000 )
UB fit with 39 obs out of 42 (total:42,skipped:0) (92.86%)
    unit cell:
       6.51(6)  7.84(8)  9.30(7)       
      92.8(7)  94.8(7)  91.7(8)  
      V = 471(7) 
    unit cell:
       6.7(2)  7(2)  9.6(4)       
      98(11)  97(4) 98(10)  
      V = 471(110) 
   No constraint
   UB - matrix:
      -0.001426    0.001463    0.002146   (  0.000013    0.000033    0.000010 )
      -0.002254   -0.002596    0.000283   (  0.000016    0.000041    0.000012 )
       0.002810   -0.001191    0.001636   (  0.000022    0.000056    0.000017 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001426    0.001463    0.002146   (  0.000013    0.000033    0.000010 )
      -0.002254   -0.002596    0.000283   (  0.000016    0.000041    0.000012 )
       0.002810   -0.001191    0.001636   (  0.000022    0.000056    0.000017 )
   M - matrix:
       0.000016    0.000002    0.000002   (  0.000001    0.000002    0.000001 )
       0.000002    0.000013    0.000002   (  0.000002    0.000005    0.000001 )
       0.000002    0.000002    0.000008   (  0.000001    0.000001    0.000000 )
UB fit with 39 obs out of 42 (total:42,skipped:0) (92.86%)
    unit cell:
       6.51(6)  7.84(8)  9.30(7)       
      92.8(7)  94.8(7)  91.7(8)  
      V = 471(7) 
    unit cell:
       6.7(2)  7(2)  9.6(4)       
      98(11)  97(4) 98(10)  
      V = 471(110) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:32 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:32 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 233 peaks in the peak location table
233 peak locations are merged to 46 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 46 unindexed peaks to the CrysAlis peak table (46 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
72 peak differences on 22 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742252!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 454(sub) 72(all), aP(44, 0)    8.00   10.31   13.11 104.47  90.17 110.87 pr:    972.62, r:     972.62
UM TTTSOLUTION  2:   2 442(sub) 68(all), aP(31, 0)    5.12    5.12    9.22  83.67  89.72  79.95 pr:    236.34, r:     236.34
UM TTTSOLUTION  3:   3 442(sub) 68(all), aP(31, 0)    6.57    8.11    9.26  87.21  85.49  89.60 pr:    490.83, r:     490.83
UM TTTSOLUTION  4:   4 397(sub) 68(all), aP(44, 0)    6.56   10.28   12.67 112.87  93.70 104.57 pr:    748.72, r:     748.72
UM TTTSOLUTION  5:   5 422(sub) 68(all), aP(31, 0)   10.63   10.70   12.77  76.43  82.54  61.48 pr:   1240.59, r:    1240.59
UM TTTSOLUTION  6:   6 406(sub) 68(all), aP(31, 0)   10.32   10.74   14.67  72.24  81.79  66.24 pr:   1417.12, r:    1417.12
Peak table: 500(sub) 72(all)
Best cell:   454 indexed, Niggli aP(44, 0):     8.00    10.31    13.11   104.47    90.17   110.87 prim:    972.62, red:     972.62
UM TTTSOLUTION  1:   7 454(sub) 72(all), aP(44, 0)    8.00   10.31   13.11 104.47  90.17 110.87 pr:    972.62, r:     972.62
UM TTTSOLUTION  2:   8 442(sub) 68(all), aP(31, 0)    5.12    5.12    9.22  83.67  89.72  79.95 pr:    236.34, r:     236.34
UM TTTSOLUTION  3:   9 442(sub) 68(all), aP(31, 0)    6.57    8.11    9.26  87.21  85.49  89.60 pr:    490.83, r:     490.83
UM TTTSOLUTION  4:  10 397(sub) 68(all), aP(44, 0)    6.56   10.28   12.67 112.87  93.70 104.57 pr:    748.72, r:     748.72
UM TTTSOLUTION  5:  11 422(sub) 68(all), aP(31, 0)   10.63   10.70   12.77  76.43  82.54  61.48 pr:   1240.59, r:    1240.59
UM TTTSOLUTION  6:  12 406(sub) 68(all), aP(31, 0)   10.32   10.74   14.67  72.24  81.79  66.24 pr:   1417.12, r:    1417.12
Peak table: 500(sub) 72(all)
Best cell:   454 indexed, Niggli aP(44, 0):     8.00    10.31    13.11   104.47    90.17   110.87 prim:    972.62, red:     972.62
UM TTTSOLUTION  1:  13 454(sub) 72(all), aP(44, 0)    8.00   10.31   13.11 104.47  90.17 110.87 pr:    972.62, r:     972.62
UM TTTSOLUTION  2:  14 423(sub) 68(all), mP(34, 1)    4.85    9.44    5.64  90.03  96.68  90.14 pr:    256.69, r:     256.69
UM TTTSOLUTION  3:  15 442(sub) 68(all), aP(31, 0)    6.57    8.11    9.26  87.21  85.49  89.60 pr:    490.83, r:     490.83
UM TTTSOLUTION  4:  16 397(sub) 68(all), aP(44, 0)    6.56   10.28   12.67 112.87  93.70 104.57 pr:    748.72, r:     748.72
UM TTTSOLUTION  5:  17 422(sub) 68(all), aP(31, 0)   10.63   10.70   12.77  76.43  82.54  61.48 pr:   1240.59, r:    1240.59
UM TTTSOLUTION  6:  18 406(sub) 68(all), aP(31, 0)   10.32   10.74   14.67  72.24  81.79  66.24 pr:   1417.12, r:    1417.12
Peak table: 500(sub) 72(all)
Best cell:   454 indexed, Niggli aP(44, 0):     8.00    10.31    13.11   104.47    90.17   110.87 prim:    972.62, red:     972.62
UM TTTSOLUTION  1:  19 454(sub) 72(all), aP(44, 0)    8.00   10.31   13.11 104.47  90.17 110.87 pr:    972.62, r:     972.62
UM TTTSOLUTION  2:  20 423(sub) 68(all), mP(34, 1)    4.85    9.44    5.64  90.03  96.68  90.14 pr:    256.69, r:     256.69
UM TTTSOLUTION  3:  21 442(sub) 68(all), aP(31, 0)    6.57    8.11    9.26  87.21  85.49  89.60 pr:    490.83, r:     490.83
UM TTTSOLUTION  4:  22 397(sub) 68(all), aP(44, 0)    6.56   10.28   12.67 112.87  93.70 104.57 pr:    748.72, r:     748.72
UM TTTSOLUTION  5:  23 422(sub) 68(all), aP(31, 0)   10.63   10.70   12.77  76.43  82.54  61.48 pr:   1240.59, r:    1240.59
UM TTTSOLUTION  6:  24 406(sub) 68(all), aP(31, 0)   10.32   10.74   14.67  72.24  81.79  66.24 pr:   1417.12, r:    1417.12
Peak table: 500(sub) 72(all)
Best cell:   454 indexed, Niggli aP(44, 0):     8.00    10.31    13.11   104.47    90.17   110.87 prim:    972.62, red:     972.62
Make subset: 0.00008
Make T-vectors: 0.02493
Make unit cell: 0.05975
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
      -0.000371    0.002140    0.001250   (  0.000013    0.000033    0.000010 )
       0.002661    0.000315    0.001190   (  0.000016    0.000041    0.000012 )
       0.002045    0.001624   -0.000988   (  0.000022    0.000056    0.000017 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.76(6) 10.10(5)  13.06(8)       
      103.7(5)  91.4(5)  108.8(5)  
      V = 936(10) 
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
      -0.000423    0.002158    0.001243   (  0.000025    0.000009    0.000004 )
       0.002743    0.000282    0.001200   (  0.000034    0.000012    0.000005 )
       0.002027    0.001629   -0.000991   (  0.000030    0.000011    0.000004 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.76(6) 10.10(5)  13.06(8)       
      103.7(5)  91.4(5)  108.8(5)  
      V = 936(10) 
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
      -0.000423    0.002158    0.001243   (  0.000025    0.000009    0.000004 )
       0.002743    0.000282    0.001200   (  0.000034    0.000012    0.000005 )
       0.002027    0.001629   -0.000991   (  0.000030    0.000011    0.000004 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        7.76(6) 10.10(5)  13.06(8)       
      103.7(5)  91.4(5)  108.8(5)  
      V = 936(10) 
UM TTT INFO: Smaller volume found! Before: 935.54 after: 51.97
UB fit with 36 obs out of 72 (total:72,skipped:0) (50.00%)
   UB - matrix:
       0.002676   -0.001408    0.004644   (  0.000025    0.000009    0.000004 )
      -0.007322   -0.000907    0.002681   (  0.000034    0.000012    0.000005 )
       0.001186   -0.007267   -0.000353   (  0.000030    0.000011    0.000004 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.264(11)  3.439(5)  4.828(9)       
      79.56(15)  78.5(2)   82.5(2)   
      V = 52.0(2) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  19 250(sub) 36(all), aP(31, 0)    3.26    3.44    4.83  79.56  78.52  82.52 pr:     51.97, r:      51.97
Primitive unit cell refinement
UB fit with 36 obs out of 72 (total:72,skipped:0) (50.00%)
   UB - matrix:
       0.002676   -0.001408    0.004644   (  0.000025    0.000009    0.000004 )
      -0.007322   -0.000907    0.002681   (  0.000034    0.000012    0.000005 )
       0.001186   -0.007267   -0.000353   (  0.000030    0.000011    0.000004 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.264(11)  3.439(5)  4.828(9)       
      79.56(15)  78.5(2)   82.5(2)   
      V = 52.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 36 obs out of 72 (total:72,skipped:0) (50.00%)
    unit cell:
       3.264(11)  3.439(5)  4.828(9)       
      79.56(15)  78.5(2)   82.5(2)   
      V = 52.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 26 obs out of 46 (total:46,skipped:0) (56.52%)
    unit cell:
       3.264(11)  3.439(5)  4.828(9)       
      79.56(15)  78.5(2)   82.5(2)   
      V = 52.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 26 obs out of 46 (total:46,skipped:0) (56.52%)
    unit cell:
       3.264(11)  3.439(5)  4.828(9)       
      79.56(15)  78.5(2)   82.5(2)   
      V = 52.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 26 obs out of 46 (total:46,skipped:0) (56.52%)
    unit cell:
       3.264(11)  3.439(5)  4.828(9)       
      79.56(15)  78.5(2)   82.5(2)   
      V = 52.0(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:32 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:32 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 244 peaks in the peak location table
244 peak locations are merged to 49 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 49 unindexed peaks to the CrysAlis peak table (49 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
74 peak differences on 24 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742252!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 386(sub) 74(all), aP(31, 0)    8.45   13.63   14.56  88.35  74.61  72.36 pr:   1537.90, r:    1537.90
UM TTTSOLUTION  2:   2 402(sub) 70(all), aP(44, 0)    5.22    5.22    9.24  90.53  95.45 102.29 pr:    244.99, r:     244.99
UM TTTSOLUTION  3:   3 381(sub) 70(all), aP(44, 0)    5.24    5.29   18.57  94.16  91.28 102.97 pr:    500.04, r:     500.04
UM TTTSOLUTION  4:   4 304(sub) 70(all), aP(31, 0)    5.11   10.21   12.25  65.61  78.46  83.39 pr:    570.14, r:     570.14
UM TTTSOLUTION  5:   5 348(sub) 70(all), aP(31, 0)    8.47    9.43   10.61  86.82  69.47  88.59 pr:    792.14, r:     792.14
UM TTTSOLUTION  6:   6 349(sub) 70(all), aP(44, 0)    5.10   13.71   13.93  94.60  94.22  99.68 pr:    951.97, r:     951.97
UM TTTSOLUTION  7:   7 294(sub) 70(all), aP(44, 0)    5.46   13.72   14.48  93.64  99.46 100.09 pr:   1047.87, r:    1047.87
Peak table: 500(sub) 74(all)
Best cell:   386 indexed, Niggli aP(31, 0):     8.45    13.63    14.56    88.35    74.61    72.36 prim:   1537.90, red:    1537.90
UM TTTSOLUTION  1:   8 386(sub) 74(all), aP(31, 0)    8.45   13.63   14.56  88.35  74.61  72.36 pr:   1537.90, r:    1537.90
UM TTTSOLUTION  2:   9 435(sub) 70(all), mC(37, 2)   19.64    8.29    9.33  90.95  94.24  89.84 pr:    756.96, r:    1513.92
UM TTTSOLUTION  3:  10 375(sub) 70(all), mC(37, 2)   28.07    8.45   11.08  89.07  99.24  89.22 pr:   1297.47, r:    2594.95
UM TTTSOLUTION  4:  11 402(sub) 70(all), aP(44, 0)    5.22    5.22    9.24  90.53  95.45 102.29 pr:    244.99, r:     244.99
UM TTTSOLUTION  5:  12 381(sub) 70(all), aP(44, 0)    5.24    5.29   18.57  94.16  91.28 102.97 pr:    500.04, r:     500.04
UM TTTSOLUTION  6:  13 349(sub) 70(all), aP(44, 0)    5.10   13.71   13.93  94.60  94.22  99.68 pr:    951.97, r:     951.97
UM TTTSOLUTION  7:  14 353(sub) 70(all), aP(31, 0)   10.72   12.09   13.84  84.81  81.42  78.53 pr:   1733.79, r:    1733.79
Peak table: 500(sub) 74(all)
Best cell:   386 indexed, Niggli aP(31, 0):     8.45    13.63    14.56    88.35    74.61    72.36 prim:   1537.90, red:    1537.90
UM TTTSOLUTION  1:  15 426(sub) 74(all), mI(41, 2)    6.55    8.30   18.74  89.77  93.98  90.40 pr:    508.56, r:    1017.11
UM TTTSOLUTION  2:  16 386(sub) 74(all), aP(31, 0)    8.45   13.63   14.56  88.35  74.61  72.36 pr:   1537.90, r:    1537.90
UM TTTSOLUTION  3:  17 389(sub) 70(all), mC(14, 2)    6.56    8.24    9.35  90.73  94.03  89.44 pr:    252.22, r:     504.43
UM TTTSOLUTION  4:  18 435(sub) 70(all), mC(37, 2)   19.64    8.29    9.33  90.95  94.24  89.84 pr:    756.96, r:    1513.92
UM TTTSOLUTION  5:  19 375(sub) 70(all), mC(37, 2)   28.07    8.45   11.08  89.07  99.24  89.22 pr:   1297.47, r:    2594.95
UM TTTSOLUTION  6:  20 428(sub) 70(all), mP(35, 1)    9.36    8.21   13.09  90.01  94.12  89.42 pr:   1004.17, r:    1004.17
UM TTTSOLUTION  7:  21 331(sub) 70(all), aP(44, 0)   10.58   13.89   14.66  92.85 102.42 103.15 pr:   2037.97, r:    2037.97
Peak table: 500(sub) 74(all)
Best cell:   426 indexed, Niggli mI(41, 2):     6.55     8.30    18.74    89.77    93.98    90.40 prim:    508.56, red:    1017.11
UM TTTSOLUTION  1:  22 473(sub) 74(all), mI(41, 2)    6.56    8.22   18.67  89.09  93.94  90.61 pr:    502.64, r:    1005.28
UM TTTSOLUTION  2:  23 389(sub) 70(all), mC(14, 2)    6.56    8.24    9.35  90.73  94.03  89.44 pr:    252.22, r:     504.43
UM TTTSOLUTION  3:  24 435(sub) 70(all), mC(37, 2)   19.64    8.29    9.33  90.95  94.24  89.84 pr:    756.96, r:    1513.92
UM TTTSOLUTION  4:  25 375(sub) 70(all), mC(37, 2)   28.07    8.45   11.08  89.07  99.24  89.22 pr:   1297.47, r:    2594.95
UM TTTSOLUTION  5:  26 428(sub) 70(all), mP(35, 1)    9.36    8.21   13.09  90.01  94.12  89.42 pr:   1004.17, r:    1004.17
UM TTTSOLUTION  6:  27 426(sub) 70(all), aP(31, 0)   10.50   11.03   14.44  73.41  82.02  70.16 pr:   1505.88, r:    1505.88
UM TTTSOLUTION  7:  28 331(sub) 70(all), aP(44, 0)   10.58   13.89   14.66  92.85 102.42 103.15 pr:   2037.97, r:    2037.97
Peak table: 500(sub) 74(all)
Best cell:   473 indexed, Niggli mI(41, 2):     6.56     8.22    18.67    89.09    93.94    90.61 prim:    502.64, red:    1005.28
UM TTTSOLUTION  1:  29 473(sub) 74(all), mI(41, 2)    6.56    8.22   18.67  89.09  93.94  90.61 pr:    502.64, r:    1005.28
UM TTTSOLUTION  2:  30 451(sub) 70(all), mC(14, 2)    6.57    8.25    9.35  90.60  93.84  89.31 pr:    252.50, r:     505.01
UM TTTSOLUTION  3:  31 435(sub) 70(all), mC(37, 2)   19.64    8.29    9.33  90.95  94.24  89.84 pr:    756.96, r:    1513.92
UM TTTSOLUTION  4:  32 375(sub) 70(all), mC(37, 2)   28.07    8.45   11.08  89.07  99.24  89.22 pr:   1297.47, r:    2594.95
UM TTTSOLUTION  5:  33 428(sub) 70(all), mP(35, 1)    9.36    8.21   13.09  90.01  94.12  89.42 pr:   1004.17, r:    1004.17
UM TTTSOLUTION  6:  34 426(sub) 70(all), aP(31, 0)   10.50   11.03   14.44  73.41  82.02  70.16 pr:   1505.88, r:    1505.88
UM TTTSOLUTION  7:  35 331(sub) 70(all), aP(44, 0)   10.58   13.89   14.66  92.85 102.42 103.15 pr:   2037.97, r:    2037.97
Peak table: 500(sub) 74(all)
Best cell:   473 indexed, Niggli mI(41, 2):     6.56     8.22    18.67    89.09    93.94    90.61 prim:    502.64, red:    1005.28
UM TTTSOLUTION  1:  36 473(sub) 74(all), mI(41, 2)    6.56    8.22   18.67  89.09  93.94  90.61 pr:    502.64, r:    1005.28
UM TTTSOLUTION  2:  37 436(sub) 70(all), oI(19, 4)    8.36   11.79   15.64  89.30  89.12  89.41 pr:    771.01, r:    1542.02
UM TTTSOLUTION  3:  38 451(sub) 70(all), mC(14, 2)    6.57    8.25    9.35  90.60  93.84  89.31 pr:    252.50, r:     505.01
UM TTTSOLUTION  4:  39 375(sub) 70(all), mC(37, 2)   28.07    8.45   11.08  89.07  99.24  89.22 pr:   1297.47, r:    2594.95
UM TTTSOLUTION  5:  40 428(sub) 70(all), mP(35, 1)    9.36    8.21   13.09  90.01  94.12  89.42 pr:   1004.17, r:    1004.17
UM TTTSOLUTION  6:  41 445(sub) 70(all), aP(31, 0)    5.62    5.76    9.61  87.13  83.53  69.99 pr:    290.53, r:     290.53
UM TTTSOLUTION  7:  42 426(sub) 70(all), aP(31, 0)   10.50   11.03   14.44  73.41  82.02  70.16 pr:   1505.88, r:    1505.88
Peak table: 500(sub) 74(all)
Best cell:   473 indexed, Niggli mI(41, 2):     6.56     8.22    18.67    89.09    93.94    90.61 prim:    502.64, red:    1005.28
UM TTTSOLUTION  1:  43 473(sub) 74(all), mI(41, 2)    6.56    8.22   18.67  89.09  93.94  90.61 pr:    502.64, r:    1005.28
UM TTTSOLUTION  2:  44 436(sub) 70(all), oI(19, 4)    8.36   11.79   15.64  89.30  89.12  89.41 pr:    771.01, r:    1542.02
UM TTTSOLUTION  3:  45 451(sub) 70(all), mC(14, 2)    6.57    8.25    9.35  90.60  93.84  89.31 pr:    252.50, r:     505.01
UM TTTSOLUTION  4:  46 375(sub) 70(all), mC(37, 2)   28.07    8.45   11.08  89.07  99.24  89.22 pr:   1297.47, r:    2594.95
UM TTTSOLUTION  5:  47 428(sub) 70(all), mP(35, 1)    9.36    8.21   13.09  90.01  94.12  89.42 pr:   1004.17, r:    1004.17
UM TTTSOLUTION  6:  48 445(sub) 70(all), aP(31, 0)    5.62    5.76    9.61  87.13  83.53  69.99 pr:    290.53, r:     290.53
UM TTTSOLUTION  7:  49 426(sub) 70(all), aP(31, 0)   10.50   11.03   14.44  73.41  82.02  70.16 pr:   1505.88, r:    1505.88
Peak table: 500(sub) 74(all)
Best cell:   473 indexed, Niggli mI(41, 2):     6.56     8.22    18.67    89.09    93.94    90.61 prim:    502.64, red:    1005.28
Make subset: 0.00009
Make T-vectors: 0.04067
Make unit cell: 0.12729
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
      -0.002514    0.000326    0.002122   (  0.000025    0.000009    0.000004 )
      -0.002361   -0.002598    0.000341   (  0.000034    0.000012    0.000005 )
       0.001976   -0.002038    0.001627   (  0.000030    0.000011    0.000004 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.53(4)  7.90(6) 10.23(5)       
      69.9(5)  76.1(5)  91.1(5)  
      V = 478(5) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
      -0.002501    0.000375    0.002141   (  0.000007    0.000026    0.000010 )
      -0.002387   -0.002707    0.000296   (  0.000009    0.000033    0.000012 )
       0.001982   -0.002027    0.001629   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.53(4)  7.90(6) 10.23(5)       
      69.9(5)  76.1(5)  91.1(5)  
      V = 478(5) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
      -0.002501    0.000375    0.002141   (  0.000007    0.000026    0.000010 )
      -0.002387   -0.002707    0.000296   (  0.000009    0.000033    0.000012 )
       0.001982   -0.002027    0.001629   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.53(4)  7.90(6) 10.23(5)       
      69.9(5)  76.1(5)  91.1(5)  
      V = 478(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
      -0.002501    0.000375    0.002141   (  0.000007    0.000026    0.000010 )
      -0.002387   -0.002707    0.000296   (  0.000009    0.000033    0.000012 )
       0.001982   -0.002027    0.001629   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.53(4)  7.90(6) 10.23(5)       
      69.9(5)  76.1(5)  91.1(5)  
      V = 478(5) 
   No constraint
   UB - matrix:
       0.001431    0.001446   -0.001070   (  0.000012    0.000031    0.000005 )
       0.002239   -0.002559   -0.000148   (  0.000015    0.000039    0.000006 )
      -0.002797   -0.001212   -0.000815   (  0.000012    0.000032    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001431    0.001446   -0.001070   (  0.000012    0.000031    0.000005 )
       0.002239   -0.002559   -0.000148   (  0.000015    0.000039    0.000006 )
      -0.002797   -0.001212   -0.000815   (  0.000012    0.000032    0.000005 )
   M - matrix:
       0.000016   -0.000004    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000004    0.000019   -0.000001   (  0.000002    0.000005    0.000001 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
    unit cell:
       6.53(4)  7.90(7) 18.62(10)       
      87.7(5)  94.5(5)  88.9(6)   
      V = 957(12) 
    unit cell:
       7.2(3)  7(1) 20.6(9)       
      78(11)  96(5) 80(10)  
      V = 957(180) 
   No constraint
   UB - matrix:
       0.001433    0.001448   -0.001071   (  0.000010    0.000027    0.000004 )
       0.002251   -0.002594   -0.000143   (  0.000014    0.000036    0.000006 )
      -0.002778   -0.001263   -0.000808   (  0.000020    0.000053    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001433    0.001448   -0.001071   (  0.000010    0.000027    0.000004 )
       0.002251   -0.002594   -0.000143   (  0.000014    0.000036    0.000006 )
      -0.002778   -0.001263   -0.000808   (  0.000020    0.000053    0.000008 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000001    0.000013   -0.000001   (  0.000002    0.000006    0.000001 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
    unit cell:
       6.54(6)  7.78(7) 18.68(12)       
      88.0(6)  94.3(6)  89.0(7)   
      V = 946(13) 
    unit cell:
       6.7(2)  7(2) 19.2(7)       
      84(11)  96(4) 85(10)  
      V = 946(200) 
   No constraint
   UB - matrix:
       0.001433    0.001448   -0.001071   (  0.000010    0.000027    0.000004 )
       0.002251   -0.002594   -0.000143   (  0.000014    0.000036    0.000006 )
      -0.002778   -0.001263   -0.000808   (  0.000020    0.000053    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001433    0.001448   -0.001071   (  0.000010    0.000027    0.000004 )
       0.002251   -0.002594   -0.000143   (  0.000014    0.000036    0.000006 )
      -0.002778   -0.001263   -0.000808   (  0.000020    0.000053    0.000008 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000001    0.000013   -0.000001   (  0.000002    0.000006    0.000001 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
    unit cell:
       6.54(6)  7.78(7) 18.68(12)       
      88.0(6)  94.3(6)  89.0(7)   
      V = 946(13) 
    unit cell:
       6.7(2)  7(2) 19.2(7)       
      84(11)  96(4) 85(10)  
      V = 946(200) 
   No constraint
   UB - matrix:
       0.001433    0.001448   -0.001071   (  0.000010    0.000027    0.000004 )
       0.002251   -0.002594   -0.000143   (  0.000014    0.000036    0.000006 )
      -0.002778   -0.001263   -0.000808   (  0.000020    0.000053    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001433    0.001448   -0.001071   (  0.000010    0.000027    0.000004 )
       0.002251   -0.002594   -0.000143   (  0.000014    0.000036    0.000006 )
      -0.002778   -0.001263   -0.000808   (  0.000020    0.000053    0.000008 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000001    0.000013   -0.000001   (  0.000002    0.000006    0.000001 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 49 obs out of 49 (total:49,skipped:0) (100.00%)
    unit cell:
       6.54(6)  7.78(7) 18.68(12)       
      88.0(6)  94.3(6)  89.0(7)   
      V = 946(13) 
    unit cell:
       6.7(2)  7(2) 19.2(7)       
      84(11)  96(4) 85(10)  
      V = 946(200) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:33 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:33 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 252 peaks in the peak location table
252 peak locations are merged to 50 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 50 unindexed peaks to the CrysAlis peak table (50 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:33 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
72 peak differences on 26 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742253!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 404(sub) 68(all), aP(44, 0)    5.21    5.22    9.32  93.76  91.48 102.16 pr:    247.07, r:     247.07
UM TTTSOLUTION  2:   2 430(sub) 68(all), aP(31, 0)    6.55    8.09    9.32  88.37  85.81  89.94 pr:    492.58, r:     492.58
UM TTTSOLUTION  3:   3 383(sub) 68(all), aP(31, 0)    8.01    9.29   10.56  84.80  68.24  87.43 pr:    727.15, r:     727.15
UM TTTSOLUTION  4:   4 374(sub) 68(all), aP(44, 0)   10.21   10.31   10.95 111.87 107.82 100.74 pr:    956.88, r:     956.88
UM TTTSOLUTION  5:   5 334(sub) 68(all), aP(44, 0)   10.53   10.93   12.38 100.67  96.09 118.46 pr:   1199.35, r:    1199.35
UM TTTSOLUTION  6:   6 375(sub) 68(all), aP(44, 0)   10.37   10.95   14.69  99.34 102.94 111.49 pr:   1455.53, r:    1455.53
UM TTTSOLUTION  7:   7 344(sub) 68(all), aP(31, 0)   10.38   10.95   18.64  81.62  81.08  68.63 pr:   1939.51, r:    1939.51
Peak table: 500(sub) 72(all)
Best cell:   404 indexed, Niggli aP(44, 0):     5.21     5.22     9.32    93.76    91.48   102.16 prim:    247.07, red:     247.07
UM TTTSOLUTION  1:   8 467(sub) 72(all), aP(31, 0)   10.31   10.35   10.56  62.27  81.28  78.67 pr:    975.90, r:     975.90
UM TTTSOLUTION  2:   9 446(sub) 68(all), mC(14, 2)    6.55    8.11    9.37  90.74  93.98  89.89 pr:    248.16, r:     496.32
UM TTTSOLUTION  3:  10 430(sub) 68(all), aP(31, 0)    6.55    8.09    9.32  88.37  85.81  89.94 pr:    492.58, r:     492.58
UM TTTSOLUTION  4:  11 383(sub) 68(all), aP(31, 0)    8.01    9.29   10.56  84.80  68.24  87.43 pr:    727.15, r:     727.15
UM TTTSOLUTION  5:  12 334(sub) 68(all), aP(44, 0)   10.53   10.93   12.38 100.67  96.09 118.46 pr:   1199.35, r:    1199.35
UM TTTSOLUTION  6:  13 375(sub) 68(all), aP(44, 0)   10.37   10.95   14.69  99.34 102.94 111.49 pr:   1455.53, r:    1455.53
UM TTTSOLUTION  7:  14 344(sub) 68(all), aP(31, 0)   10.38   10.95   18.64  81.62  81.08  68.63 pr:   1939.51, r:    1939.51
Peak table: 500(sub) 72(all)
Best cell:   467 indexed, Niggli aP(31, 0):    10.31    10.35    10.56    62.27    81.28    78.67 prim:    975.90, red:     975.90
UM TTTSOLUTION  1:  15 468(sub) 72(all), mI(41, 2)    6.55    8.06   18.72  89.01  94.05  89.90 pr:    492.54, r:     985.08
UM TTTSOLUTION  2:  16 467(sub) 72(all), aP(31, 0)   10.31   10.35   10.56  62.27  81.28  78.67 pr:    975.90, r:     975.90
UM TTTSOLUTION  3:  17 446(sub) 68(all), mC(14, 2)    6.55    8.11    9.37  90.74  93.98  89.89 pr:    248.16, r:     496.32
UM TTTSOLUTION  4:  18 383(sub) 68(all), aP(31, 0)    8.01    9.29   10.56  84.80  68.24  87.43 pr:    727.15, r:     727.15
UM TTTSOLUTION  5:  19 409(sub) 68(all), aP(44, 0)    7.99   10.84   14.38  97.18 102.69  93.56 pr:   1200.17, r:    1200.17
UM TTTSOLUTION  6:  20 375(sub) 68(all), aP(44, 0)   10.37   10.95   14.69  99.34 102.94 111.49 pr:   1455.53, r:    1455.53
UM TTTSOLUTION  7:  21 344(sub) 68(all), aP(31, 0)   10.38   10.95   18.64  81.62  81.08  68.63 pr:   1939.51, r:    1939.51
Peak table: 500(sub) 72(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.55     8.06    18.72    89.01    94.05    89.90 prim:    492.54, red:     985.08
UM TTTSOLUTION  1:  22 468(sub) 72(all), mI(41, 2)    6.55    8.06   18.72  89.01  94.05  89.90 pr:    492.54, r:     985.08
UM TTTSOLUTION  2:  23 467(sub) 72(all), aP(31, 0)   10.31   10.35   10.56  62.27  81.28  78.67 pr:    975.90, r:     975.90
UM TTTSOLUTION  3:  24 446(sub) 68(all), mC(14, 2)    6.55    8.11    9.37  90.74  93.98  89.89 pr:    248.16, r:     496.32
UM TTTSOLUTION  4:  25 383(sub) 68(all), aP(31, 0)    8.01    9.29   10.56  84.80  68.24  87.43 pr:    727.15, r:     727.15
UM TTTSOLUTION  5:  26 409(sub) 68(all), aP(44, 0)    7.99   10.84   14.38  97.18 102.69  93.56 pr:   1200.17, r:    1200.17
UM TTTSOLUTION  6:  27 375(sub) 68(all), aP(44, 0)   10.37   10.95   14.69  99.34 102.94 111.49 pr:   1455.53, r:    1455.53
UM TTTSOLUTION  7:  28 344(sub) 68(all), aP(31, 0)   10.38   10.95   18.64  81.62  81.08  68.63 pr:   1939.51, r:    1939.51
Peak table: 500(sub) 72(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.55     8.06    18.72    89.01    94.05    89.90 prim:    492.54, red:     985.08
UM TTTSOLUTION  1:  29 468(sub) 72(all), mI(41, 2)    6.55    8.06   18.72  89.01  94.05  89.90 pr:    492.54, r:     985.08
UM TTTSOLUTION  2:  30 441(sub) 72(all), mC(39, 2)   19.40    8.07   19.66  89.91 105.65  89.07 pr:   1481.65, r:    2963.31
UM TTTSOLUTION  3:  31 467(sub) 72(all), aP(31, 0)   10.31   10.35   10.56  62.27  81.28  78.67 pr:    975.90, r:     975.90
UM TTTSOLUTION  4:  32 438(sub) 70(all), aP(44, 0)   10.35   10.56   18.38  92.98  97.94  98.64 pr:   1962.26, r:    1962.26
UM TTTSOLUTION  5:  33 446(sub) 68(all), mC(14, 2)    6.55    8.11    9.37  90.74  93.98  89.89 pr:    248.16, r:     496.32
UM TTTSOLUTION  6:  34 383(sub) 68(all), aP(31, 0)    8.01    9.29   10.56  84.80  68.24  87.43 pr:    727.15, r:     727.15
UM TTTSOLUTION  7:  35 409(sub) 68(all), aP(44, 0)    7.99   10.84   14.38  97.18 102.69  93.56 pr:   1200.17, r:    1200.17
Peak table: 500(sub) 72(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.55     8.06    18.72    89.01    94.05    89.90 prim:    492.54, red:     985.08
UM TTTSOLUTION  1:  36 468(sub) 72(all), mI(41, 2)    6.55    8.06   18.72  89.01  94.05  89.90 pr:    492.54, r:     985.08
UM TTTSOLUTION  2:  37 441(sub) 72(all), mC(39, 2)   19.40    8.07   19.66  89.91 105.65  89.07 pr:   1481.65, r:    2963.31
UM TTTSOLUTION  3:  38 467(sub) 72(all), aP(31, 0)   10.31   10.35   10.56  62.27  81.28  78.67 pr:    975.90, r:     975.90
UM TTTSOLUTION  4:  39 438(sub) 70(all), aP(44, 0)   10.35   10.56   18.38  92.98  97.94  98.64 pr:   1962.26, r:    1962.26
UM TTTSOLUTION  5:  40 446(sub) 68(all), mC(14, 2)    6.55    8.11    9.37  90.74  93.98  89.89 pr:    248.16, r:     496.32
UM TTTSOLUTION  6:  41 383(sub) 68(all), aP(31, 0)    8.01    9.29   10.56  84.80  68.24  87.43 pr:    727.15, r:     727.15
UM TTTSOLUTION  7:  42 409(sub) 68(all), aP(44, 0)    7.99   10.84   14.38  97.18 102.69  93.56 pr:   1200.17, r:    1200.17
Peak table: 500(sub) 72(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.55     8.06    18.72    89.01    94.05    89.90 prim:    492.54, red:     985.08
Make subset: 0.00008
Make T-vectors: 0.03284
Make unit cell: 0.09893
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
       0.002510   -0.000331    0.002123   (  0.000010    0.000027    0.000004 )
       0.002375    0.002652    0.000318   (  0.000014    0.000036    0.000006 )
      -0.001977    0.002055    0.001619   (  0.000020    0.000053    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.79(5) 10.16(5)       
      109.3(5)  103.7(4)  91.6(5)  
      V = 470(5) 
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
       0.002494   -0.000396    0.002149   (  0.000007    0.000026    0.000009 )
       0.002400    0.002744    0.000281   (  0.000008    0.000030    0.000011 )
      -0.001981    0.002031    0.001628   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.79(5) 10.16(5)       
      109.3(5)  103.7(4)  91.6(5)  
      V = 470(5) 
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
       0.002494   -0.000396    0.002149   (  0.000007    0.000026    0.000009 )
       0.002400    0.002744    0.000281   (  0.000008    0.000030    0.000011 )
      -0.001981    0.002031    0.001628   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.79(5) 10.16(5)       
      109.3(5)  103.7(4)  91.6(5)  
      V = 470(5) 
UM TTT INFO: Smaller volume found! Before: 470.14 after: 47.01
UB fit with 34 obs out of 72 (total:72,skipped:0) (47.22%)
   UB - matrix:
       0.004745   -0.001408    0.004643   (  0.000007    0.000026    0.000009 )
      -0.007044   -0.000905    0.002681   (  0.000008    0.000030    0.000011 )
       0.002801   -0.007267   -0.000353   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.952(5)  3.582(13)  4.732(9)       
      81.2(2)   89.72(15)  72.1(3)   
      V = 47.0(2) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  36 236(sub) 34(all), aP(31, 0)    2.95    3.58    4.73  81.17  89.72  72.13 pr:     47.01, r:      47.01
Primitive unit cell refinement
UB fit with 34 obs out of 72 (total:72,skipped:0) (47.22%)
   UB - matrix:
       0.004745   -0.001408    0.004643   (  0.000007    0.000026    0.000009 )
      -0.007044   -0.000905    0.002681   (  0.000008    0.000030    0.000011 )
       0.002801   -0.007267   -0.000353   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       2.952(5)  3.582(13)  4.732(9)       
      81.2(2)   89.72(15)  72.1(3)   
      V = 47.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 34 obs out of 72 (total:72,skipped:0) (47.22%)
    unit cell:
       2.952(5)  3.582(13)  4.732(9)       
      81.2(2)   89.72(15)  72.1(3)   
      V = 47.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 28 obs out of 50 (total:50,skipped:0) (56.00%)
    unit cell:
       2.952(5)  3.582(13)  4.732(9)       
      81.2(2)   89.72(15)  72.1(3)   
      V = 47.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 28 obs out of 50 (total:50,skipped:0) (56.00%)
    unit cell:
       2.952(5)  3.582(13)  4.732(9)       
      81.2(2)   89.72(15)  72.1(3)   
      V = 47.0(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 28 obs out of 50 (total:50,skipped:0) (56.00%)
    unit cell:
       2.952(5)  3.582(13)  4.732(9)       
      81.2(2)   89.72(15)  72.1(3)   
      V = 47.0(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:33 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:33 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 260 peaks in the peak location table
260 peak locations are merged to 51 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 51 unindexed peaks to the CrysAlis peak table (51 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:33 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
74 peak differences on 26 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742253!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 476(sub) 74(all), aP(44, 0)    6.52    7.80   10.23 109.78 103.69  91.55 pr:    472.31, r:     472.31
UM TTTSOLUTION  2:   2 411(sub) 68(all), mC(14, 2)    6.55    8.13    9.36  89.31  94.05  89.96 pr:    248.29, r:     496.59
UM TTTSOLUTION  3:   3 420(sub) 68(all), mC(28, 2)    6.55   24.49    9.33  90.97  94.12  89.86 pr:    746.62, r:    1493.24
UM TTTSOLUTION  4:   4 380(sub) 68(all), mC(39, 2)   19.10   10.65   20.55  89.65 103.63  89.44 pr:   2030.21, r:    4060.42
UM TTTSOLUTION  5:   5 435(sub) 68(all), aP(44, 0)    4.59    5.48    9.16  91.35  99.95 102.35 pr:    221.15, r:     221.15
UM TTTSOLUTION  6:   6 411(sub) 68(all), aP(31, 0)    5.57   10.34   10.55  62.18  82.09  77.00 pr:    523.29, r:     523.29
UM TTTSOLUTION  7:   7 432(sub) 68(all), aP(31, 0)   10.42   10.55   10.76  86.01  74.40  61.83 pr:   1002.41, r:    1002.41
Peak table: 500(sub) 74(all)
Best cell:   476 indexed, Niggli aP(44, 0):     6.52     7.80    10.23   109.78   103.69    91.55 prim:    472.31, red:     472.31
UM TTTSOLUTION  1:   8 476(sub) 74(all), aP(44, 0)    6.52    7.80   10.23 109.78 103.69  91.55 pr:    472.31, r:     472.31
UM TTTSOLUTION  2:   9 411(sub) 68(all), mC(14, 2)    6.55    8.13    9.36  89.31  94.05  89.96 pr:    248.29, r:     496.59
UM TTTSOLUTION  3:  10 420(sub) 68(all), mC(28, 2)    6.55   24.49    9.33  90.97  94.12  89.86 pr:    746.62, r:    1493.24
UM TTTSOLUTION  4:  11 380(sub) 68(all), mC(39, 2)   19.10   10.65   20.55  89.65 103.63  89.44 pr:   2030.21, r:    4060.42
UM TTTSOLUTION  5:  12 435(sub) 68(all), aP(44, 0)    4.59    5.48    9.16  91.35  99.95 102.35 pr:    221.15, r:     221.15
UM TTTSOLUTION  6:  13 411(sub) 68(all), aP(31, 0)    5.57   10.34   10.55  62.18  82.09  77.00 pr:    523.29, r:     523.29
UM TTTSOLUTION  7:  14 432(sub) 68(all), aP(31, 0)   10.42   10.55   10.76  86.01  74.40  61.83 pr:   1002.41, r:    1002.41
Peak table: 500(sub) 74(all)
Best cell:   476 indexed, Niggli aP(44, 0):     6.52     7.80    10.23   109.78   103.69    91.55 prim:    472.31, red:     472.31
UM TTTSOLUTION  1:  15 476(sub) 74(all), aP(44, 0)    6.52    7.80   10.23 109.78 103.69  91.55 pr:    472.31, r:     472.31
UM TTTSOLUTION  2:  16 411(sub) 68(all), mC(14, 2)    6.55    8.13    9.36  89.31  94.05  89.96 pr:    248.29, r:     496.59
UM TTTSOLUTION  3:  17 420(sub) 68(all), mC(28, 2)    6.55   24.49    9.33  90.97  94.12  89.86 pr:    746.62, r:    1493.24
UM TTTSOLUTION  4:  18 380(sub) 68(all), mC(39, 2)   19.10   10.65   20.55  89.65 103.63  89.44 pr:   2030.21, r:    4060.42
UM TTTSOLUTION  5:  19 435(sub) 68(all), aP(44, 0)    4.59    5.48    9.16  91.35  99.95 102.35 pr:    221.15, r:     221.15
UM TTTSOLUTION  6:  20 411(sub) 68(all), aP(31, 0)    5.57   10.34   10.55  62.18  82.09  77.00 pr:    523.29, r:     523.29
UM TTTSOLUTION  7:  21 432(sub) 68(all), aP(31, 0)   10.42   10.55   10.76  86.01  74.40  61.83 pr:   1002.41, r:    1002.41
Peak table: 500(sub) 74(all)
Best cell:   476 indexed, Niggli aP(44, 0):     6.52     7.80    10.23   109.78   103.69    91.55 prim:    472.31, red:     472.31
UM TTTSOLUTION  1:  22 476(sub) 74(all), aP(44, 0)    6.52    7.80   10.23 109.78 103.69  91.55 pr:    472.31, r:     472.31
UM TTTSOLUTION  2:  23 411(sub) 68(all), mC(14, 2)    6.55    8.13    9.36  89.31  94.05  89.96 pr:    248.29, r:     496.59
UM TTTSOLUTION  3:  24 420(sub) 68(all), mC(28, 2)    6.55   24.49    9.33  90.97  94.12  89.86 pr:    746.62, r:    1493.24
UM TTTSOLUTION  4:  25 380(sub) 68(all), mC(39, 2)   19.10   10.65   20.55  89.65 103.63  89.44 pr:   2030.21, r:    4060.42
UM TTTSOLUTION  5:  26 435(sub) 68(all), aP(44, 0)    4.59    5.48    9.16  91.35  99.95 102.35 pr:    221.15, r:     221.15
UM TTTSOLUTION  6:  27 411(sub) 68(all), aP(31, 0)    5.57   10.34   10.55  62.18  82.09  77.00 pr:    523.29, r:     523.29
UM TTTSOLUTION  7:  28 432(sub) 68(all), aP(31, 0)   10.42   10.55   10.76  86.01  74.40  61.83 pr:   1002.41, r:    1002.41
Peak table: 500(sub) 74(all)
Best cell:   476 indexed, Niggli aP(44, 0):     6.52     7.80    10.23   109.78   103.69    91.55 prim:    472.31, red:     472.31
Make subset: 0.00008
Make T-vectors: 0.02390
Make unit cell: 0.06715
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002501   -0.000366    0.002143   (  0.000007    0.000026    0.000009 )
       0.002399    0.002741    0.000277   (  0.000008    0.000030    0.000011 )
      -0.001976    0.002050    0.001623   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.90(5) 10.14(5)       
      109.6(5)  103.6(4)  91.4(5)  
      V = 475(5) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002495   -0.000392    0.002148   (  0.000007    0.000024    0.000009 )
       0.002390    0.002713    0.000293   (  0.000008    0.000030    0.000011 )
      -0.001991    0.002000    0.001640   (  0.000008    0.000029    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.90(5) 10.14(5)       
      109.6(5)  103.6(4)  91.4(5)  
      V = 475(5) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002495   -0.000392    0.002148   (  0.000007    0.000024    0.000009 )
       0.002390    0.002713    0.000293   (  0.000008    0.000030    0.000011 )
      -0.001991    0.002000    0.001640   (  0.000008    0.000029    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.90(5) 10.14(5)       
      109.6(5)  103.6(4)  91.4(5)  
      V = 475(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002495   -0.000392    0.002148   (  0.000007    0.000024    0.000009 )
       0.002390    0.002713    0.000293   (  0.000008    0.000030    0.000011 )
      -0.001991    0.002000    0.001640   (  0.000008    0.000029    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.90(5) 10.14(5)       
      109.6(5)  103.6(4)  91.4(5)  
      V = 475(5) 
   UB - matrix:
       0.002495   -0.000392    0.002148   (  0.000007    0.000024    0.000009 )
       0.002390    0.002713    0.000293   (  0.000008    0.000030    0.000011 )
      -0.001991    0.002000    0.001640   (  0.000008    0.000029    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
    unit cell:
        6.52(4)   7.90(5) 10.14(5)       
      109.6(5)  103.6(4)  91.4(5)  
      V = 475(5) 
   UB - matrix:
       0.002505   -0.000373    0.002140   (  0.000006    0.000022    0.000008 )
       0.002394    0.002736    0.000285   (  0.000008    0.000029    0.000010 )
      -0.001977    0.002054    0.001622   (  0.000012    0.000044    0.000015 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
        6.52(5)   7.81(5) 10.25(6)       
      109.9(6)  103.9(5)  91.2(6)  
      V = 473(5) 
   UB - matrix:
       0.002505   -0.000373    0.002140   (  0.000006    0.000022    0.000008 )
       0.002394    0.002736    0.000285   (  0.000008    0.000029    0.000010 )
      -0.001977    0.002054    0.001622   (  0.000012    0.000044    0.000015 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
        6.52(5)   7.81(5) 10.25(6)       
      109.9(6)  103.9(5)  91.2(6)  
      V = 473(5) 
   UB - matrix:
       0.002505   -0.000373    0.002140   (  0.000006    0.000022    0.000008 )
       0.002394    0.002736    0.000285   (  0.000008    0.000029    0.000010 )
      -0.001977    0.002054    0.001622   (  0.000012    0.000044    0.000015 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
        6.52(5)   7.81(5) 10.25(6)       
      109.9(6)  103.9(5)  91.2(6)  
      V = 473(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:34 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:34 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 265 peaks in the peak location table
265 peak locations are merged to 52 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 52 unindexed peaks to the CrysAlis peak table (52 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
74 peak differences on 27 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742254!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 419(sub) 74(all), mI(41, 2)    6.52    8.27   18.69  89.09  94.55  89.36 pr:    502.21, r:    1004.41
UM TTTSOLUTION  2:   2 432(sub) 68(all), mC(14, 2)    6.53    8.23    9.37  89.35  94.30  89.63 pr:    251.03, r:     502.07
UM TTTSOLUTION  3:   3 437(sub) 68(all), mI(27, 2)   11.07    8.15   16.63  89.94  92.17  90.43 pr:    749.23, r:    1498.45
UM TTTSOLUTION  4:   4 437(sub) 68(all), aP(44, 0)   10.43   10.64   10.93 118.27  93.53 106.11 pr:    998.97, r:     998.97
UM TTTSOLUTION  5:   5 433(sub) 68(all), aP(31, 0)   10.64   10.93   12.67  74.69  82.24  61.72 pr:   1251.63, r:    1251.63
UM TTTSOLUTION  6:   6 306(sub) 68(all), aP(44, 0)   10.66   11.02   13.84 101.18  98.80 100.08 pr:   1541.06, r:    1541.06
UM TTTSOLUTION  7:   7 311(sub) 68(all), aP(31, 0)   10.56   10.84   15.82  80.76  81.27  78.01 pr:   1735.26, r:    1735.26
Peak table: 500(sub) 74(all)
Best cell:   419 indexed, Niggli mI(41, 2):     6.52     8.27    18.69    89.09    94.55    89.36 prim:    502.21, red:    1004.41
UM TTTSOLUTION  1:   8 419(sub) 74(all), mI(41, 2)    6.52    8.27   18.69  89.09  94.55  89.36 pr:    502.21, r:    1004.41
UM TTTSOLUTION  2:   9 432(sub) 68(all), mC(14, 2)    6.53    8.23    9.37  89.35  94.30  89.63 pr:    251.03, r:     502.07
UM TTTSOLUTION  3:  10 437(sub) 68(all), mI(27, 2)   11.07    8.15   16.63  89.94  92.17  90.43 pr:    749.23, r:    1498.45
UM TTTSOLUTION  4:  11 376(sub) 68(all), mC(39, 2)   19.13   10.65   20.09  89.33 105.30  89.27 pr:   1973.89, r:    3947.77
UM TTTSOLUTION  5:  12 437(sub) 68(all), aP(44, 0)   10.43   10.64   10.93 118.27  93.53 106.11 pr:    998.97, r:     998.97
UM TTTSOLUTION  6:  13 433(sub) 68(all), aP(31, 0)   10.64   10.93   12.67  74.69  82.24  61.72 pr:   1251.63, r:    1251.63
UM TTTSOLUTION  7:  14 413(sub) 68(all), aP(44, 0)   10.84   12.62   13.05 104.14 111.95 104.57 pr:   1484.32, r:    1484.32
Peak table: 500(sub) 74(all)
Best cell:   419 indexed, Niggli mI(41, 2):     6.52     8.27    18.69    89.09    94.55    89.36 prim:    502.21, red:    1004.41
UM TTTSOLUTION  1:  15 468(sub) 74(all), mI(41, 2)    6.53    8.23   18.72  89.14  94.33  89.56 pr:    501.23, r:    1002.45
UM TTTSOLUTION  2:  16 432(sub) 68(all), mC(14, 2)    6.53    8.23    9.37  89.35  94.30  89.63 pr:    251.03, r:     502.07
UM TTTSOLUTION  3:  17 437(sub) 68(all), mI(27, 2)   11.07    8.15   16.63  89.94  92.17  90.43 pr:    749.23, r:    1498.45
UM TTTSOLUTION  4:  18 376(sub) 68(all), mC(39, 2)   19.13   10.65   20.09  89.33 105.30  89.27 pr:   1973.89, r:    3947.77
UM TTTSOLUTION  5:  19 437(sub) 68(all), aP(44, 0)   10.43   10.64   10.93 118.27  93.53 106.11 pr:    998.97, r:     998.97
UM TTTSOLUTION  6:  20 433(sub) 68(all), aP(31, 0)   10.64   10.93   12.67  74.69  82.24  61.72 pr:   1251.63, r:    1251.63
UM TTTSOLUTION  7:  21 413(sub) 68(all), aP(44, 0)   10.84   12.62   13.05 104.14 111.95 104.57 pr:   1484.32, r:    1484.32
Peak table: 500(sub) 74(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.53     8.23    18.72    89.14    94.33    89.56 prim:    501.23, red:    1002.45
UM TTTSOLUTION  1:  22 468(sub) 74(all), mI(41, 2)    6.53    8.23   18.72  89.14  94.33  89.56 pr:    501.23, r:    1002.45
UM TTTSOLUTION  2:  23 432(sub) 68(all), mC(14, 2)    6.53    8.23    9.37  89.35  94.30  89.63 pr:    251.03, r:     502.07
UM TTTSOLUTION  3:  24 437(sub) 68(all), mI(27, 2)   11.07    8.15   16.63  89.94  92.17  90.43 pr:    749.23, r:    1498.45
UM TTTSOLUTION  4:  25 376(sub) 68(all), mC(39, 2)   19.13   10.65   20.09  89.33 105.30  89.27 pr:   1973.89, r:    3947.77
UM TTTSOLUTION  5:  26 437(sub) 68(all), aP(44, 0)   10.43   10.64   10.93 118.27  93.53 106.11 pr:    998.97, r:     998.97
UM TTTSOLUTION  6:  27 433(sub) 68(all), aP(31, 0)   10.64   10.93   12.67  74.69  82.24  61.72 pr:   1251.63, r:    1251.63
UM TTTSOLUTION  7:  28 413(sub) 68(all), aP(44, 0)   10.84   12.62   13.05 104.14 111.95 104.57 pr:   1484.32, r:    1484.32
Peak table: 500(sub) 74(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.53     8.23    18.72    89.14    94.33    89.56 prim:    501.23, red:    1002.45
UM TTTSOLUTION  1:  29 468(sub) 74(all), mI(41, 2)    6.53    8.23   18.72  89.14  94.33  89.56 pr:    501.23, r:    1002.45
UM TTTSOLUTION  2:  30 432(sub) 68(all), mC(14, 2)    6.53    8.23    9.37  89.35  94.30  89.63 pr:    251.03, r:     502.07
UM TTTSOLUTION  3:  31 437(sub) 68(all), mI(27, 2)   11.07    8.15   16.63  89.94  92.17  90.43 pr:    749.23, r:    1498.45
UM TTTSOLUTION  4:  32 376(sub) 68(all), mC(39, 2)   19.13   10.65   20.09  89.33 105.30  89.27 pr:   1973.89, r:    3947.77
UM TTTSOLUTION  5:  33 437(sub) 68(all), aP(44, 0)   10.43   10.64   10.93 118.27  93.53 106.11 pr:    998.97, r:     998.97
UM TTTSOLUTION  6:  34 433(sub) 68(all), aP(31, 0)   10.64   10.93   12.67  74.69  82.24  61.72 pr:   1251.63, r:    1251.63
UM TTTSOLUTION  7:  35 413(sub) 68(all), aP(44, 0)   10.84   12.62   13.05 104.14 111.95 104.57 pr:   1484.32, r:    1484.32
Peak table: 500(sub) 74(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.53     8.23    18.72    89.14    94.33    89.56 prim:    501.23, red:    1002.45
UM TTTSOLUTION  1:  36 468(sub) 74(all), mI(41, 2)    6.53    8.23   18.72  89.14  94.33  89.56 pr:    501.23, r:    1002.45
UM TTTSOLUTION  2:  37 432(sub) 68(all), mC(14, 2)    6.53    8.23    9.37  89.35  94.30  89.63 pr:    251.03, r:     502.07
UM TTTSOLUTION  3:  38 437(sub) 68(all), mI(27, 2)   11.07    8.15   16.63  89.94  92.17  90.43 pr:    749.23, r:    1498.45
UM TTTSOLUTION  4:  39 376(sub) 68(all), mC(39, 2)   19.13   10.65   20.09  89.33 105.30  89.27 pr:   1973.89, r:    3947.77
UM TTTSOLUTION  5:  40 437(sub) 68(all), aP(44, 0)   10.43   10.64   10.93 118.27  93.53 106.11 pr:    998.97, r:     998.97
UM TTTSOLUTION  6:  41 433(sub) 68(all), aP(31, 0)   10.64   10.93   12.67  74.69  82.24  61.72 pr:   1251.63, r:    1251.63
UM TTTSOLUTION  7:  42 413(sub) 68(all), aP(44, 0)   10.84   12.62   13.05 104.14 111.95 104.57 pr:   1484.32, r:    1484.32
Peak table: 500(sub) 74(all)
Best cell:   468 indexed, Niggli mI(41, 2):     6.53     8.23    18.72    89.14    94.33    89.56 prim:    501.23, red:    1002.45
Make subset: 0.00008
Make T-vectors: 0.03548
Make unit cell: 0.10310
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002497   -0.000387    0.002146   (  0.000007    0.000024    0.000009 )
       0.002392    0.002718    0.000291   (  0.000008    0.000029    0.000011 )
      -0.001990    0.002004    0.001638   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(4)   7.89(5) 10.16(5)       
      109.6(5)  103.6(4)  91.5(5)  
      V = 475(5) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002497   -0.000387    0.002146   (  0.000007    0.000024    0.000009 )
       0.002392    0.002718    0.000291   (  0.000008    0.000029    0.000011 )
      -0.001990    0.002004    0.001638   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(4)   7.89(5) 10.16(5)       
      109.6(5)  103.6(4)  91.5(5)  
      V = 475(5) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002497   -0.000387    0.002146   (  0.000007    0.000024    0.000009 )
       0.002392    0.002718    0.000291   (  0.000008    0.000029    0.000011 )
      -0.001990    0.002004    0.001638   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(4)   7.89(5) 10.16(5)       
      109.6(5)  103.6(4)  91.5(5)  
      V = 475(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.002497   -0.000387    0.002146   (  0.000007    0.000024    0.000009 )
       0.002392    0.002718    0.000291   (  0.000008    0.000029    0.000011 )
      -0.001990    0.002004    0.001638   (  0.000008    0.000028    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.51(4)   7.89(5) 10.16(5)       
      109.6(5)  103.6(4)  91.5(5)  
      V = 475(5) 
   No constraint
   UB - matrix:
       0.001424    0.001459   -0.001073   (  0.000011    0.000029    0.000004 )
       0.002246   -0.002572   -0.000146   (  0.000013    0.000035    0.000005 )
      -0.002809   -0.001185   -0.000819   (  0.000013    0.000033    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001424    0.001459   -0.001073   (  0.000011    0.000029    0.000004 )
       0.002246   -0.002572   -0.000146   (  0.000013    0.000035    0.000005 )
      -0.002809   -0.001185   -0.000819   (  0.000013    0.000033    0.000005 )
   M - matrix:
       0.000017   -0.000005    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000005    0.000024   -0.000002   (  0.000002    0.000005    0.000001 )
       0.000001   -0.000002    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
    unit cell:
       6.51(4)  7.89(6) 18.58(10)       
      87.2(5)  94.8(5)  88.5(6)   
      V = 950(11) 
    unit cell:
       7.5(3)  6(1) 21(1)        
      74(12)  97(5) 77(11) 
      V = 950(180) 
   No constraint
   UB - matrix:
       0.001437    0.001439   -0.001069   (  0.000010    0.000026    0.000004 )
       0.002252   -0.002596   -0.000142   (  0.000013    0.000033    0.000005 )
      -0.002786   -0.001246   -0.000810   (  0.000019    0.000050    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001437    0.001439   -0.001069   (  0.000010    0.000026    0.000004 )
       0.002252   -0.002596   -0.000142   (  0.000013    0.000033    0.000005 )
      -0.002786   -0.001246   -0.000810   (  0.000019    0.000050    0.000008 )
   M - matrix:
       0.000016   -0.000002    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000002    0.000013   -0.000001   (  0.000002    0.000005    0.000001 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
    unit cell:
       6.52(5)  7.80(6) 18.67(11)       
      88.0(6)  94.4(6)  88.7(7)   
      V = 947(12) 
    unit cell:
       6.7(2)  7(2) 19.2(7)       
      82(10)  96(4) 84(10)  
      V = 947(200) 
   No constraint
   UB - matrix:
       0.001437    0.001439   -0.001069   (  0.000010    0.000026    0.000004 )
       0.002252   -0.002596   -0.000142   (  0.000013    0.000033    0.000005 )
      -0.002786   -0.001246   -0.000810   (  0.000019    0.000050    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001437    0.001439   -0.001069   (  0.000010    0.000026    0.000004 )
       0.002252   -0.002596   -0.000142   (  0.000013    0.000033    0.000005 )
      -0.002786   -0.001246   -0.000810   (  0.000019    0.000050    0.000008 )
   M - matrix:
       0.000016   -0.000002    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000002    0.000013   -0.000001   (  0.000002    0.000005    0.000001 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
    unit cell:
       6.52(5)  7.80(6) 18.67(11)       
      88.0(6)  94.4(6)  88.7(7)   
      V = 947(12) 
    unit cell:
       6.7(2)  7(2) 19.2(7)       
      82(10)  96(4) 84(10)  
      V = 947(200) 
   No constraint
   UB - matrix:
       0.001437    0.001439   -0.001069   (  0.000010    0.000026    0.000004 )
       0.002252   -0.002596   -0.000142   (  0.000013    0.000033    0.000005 )
      -0.002786   -0.001246   -0.000810   (  0.000019    0.000050    0.000008 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001437    0.001439   -0.001069   (  0.000010    0.000026    0.000004 )
       0.002252   -0.002596   -0.000142   (  0.000013    0.000033    0.000005 )
      -0.002786   -0.001246   -0.000810   (  0.000019    0.000050    0.000008 )
   M - matrix:
       0.000016   -0.000002    0.000001   (  0.000001    0.000002    0.000000 )
      -0.000002    0.000013   -0.000001   (  0.000002    0.000005    0.000001 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000001    0.000000 )
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
    unit cell:
       6.52(5)  7.80(6) 18.67(11)       
      88.0(6)  94.4(6)  88.7(7)   
      V = 947(12) 
    unit cell:
       6.7(2)  7(2) 19.2(7)       
      82(10)  96(4) 84(10)  
      V = 947(200) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:34 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:34 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 274 peaks in the peak location table
274 peak locations are merged to 55 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 55 unindexed peaks to the CrysAlis peak table (55 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
76 peak differences on 29 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742254!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:   2 63(sub) 74(all), mC(10, 2)   16.23   13.42   14.52  89.01 109.86  90.55 pr:   1485.80, r:    2971.61
UM TTTSOLUTION  3:   3 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
UM TTTSOLUTION  1:   4 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:   5 63(sub) 74(all), mC(10, 2)   16.23   13.42   14.52  89.01 109.86  90.55 pr:   1485.80, r:    2971.61
UM TTTSOLUTION  3:   6 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
UM TTTSOLUTION  1:   7 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:   8 63(sub) 74(all), mC(10, 2)   16.23   13.42   14.52  89.01 109.86  90.55 pr:   1485.80, r:    2971.61
UM TTTSOLUTION  3:   9 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
UM TTTSOLUTION  1:  10 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:  11 63(sub) 74(all), mC(10, 2)   16.23   13.42   14.52  89.01 109.86  90.55 pr:   1485.80, r:    2971.61
UM TTTSOLUTION  3:  12 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
UM TTTSOLUTION  4:  13 72(sub) 74(all), aP(44, 0)   10.35   13.07   16.20 104.30  99.17 104.20 pr:   2002.48, r:    2002.48
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
Make subset: 0.00000
Make T-vectors: 0.00154
Make unit cell: 0.03537
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000010    0.000026    0.000004 )
       0.002388    0.002703    0.000296   (  0.000013    0.000033    0.000005 )
      -0.001989    0.002008    0.001637   (  0.000019    0.000050    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
   UB - matrix:
       0.002506   -0.000370    0.002138   (  0.000005    0.000020    0.000007 )
       0.002393    0.002734    0.000286   (  0.000007    0.000026    0.000009 )
      -0.001982    0.002035    0.001629   (  0.000010    0.000039    0.000014 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
    unit cell:
        6.51(4)   7.84(5) 10.23(5)       
      109.9(5)  103.7(5)  91.4(5)  
      V = 474(5) 
   UB - matrix:
       0.002506   -0.000370    0.002138   (  0.000005    0.000020    0.000007 )
       0.002393    0.002734    0.000286   (  0.000007    0.000026    0.000009 )
      -0.001982    0.002035    0.001629   (  0.000010    0.000039    0.000014 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
    unit cell:
        6.51(4)   7.84(5) 10.23(5)       
      109.9(5)  103.7(5)  91.4(5)  
      V = 474(5) 
   UB - matrix:
       0.002506   -0.000370    0.002138   (  0.000005    0.000020    0.000007 )
       0.002393    0.002734    0.000286   (  0.000007    0.000026    0.000009 )
      -0.001982    0.002035    0.001629   (  0.000010    0.000039    0.000014 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 55 obs out of 55 (total:55,skipped:0) (100.00%)
    unit cell:
        6.51(4)   7.84(5) 10.23(5)       
      109.9(5)  103.7(5)  91.4(5)  
      V = 474(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:35 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:35 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 288 peaks in the peak location table
288 peak locations are merged to 57 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 57 unindexed peaks to the CrysAlis peak table (57 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:35 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
76 peak differences on 31 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742255!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:   2 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
UM TTTSOLUTION  1:   3 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:   4 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
UM TTTSOLUTION  1:   5 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:   6 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
UM TTTSOLUTION  3:   7 72(sub) 74(all), aP(44, 0)   10.54   10.57   15.47  91.12  96.03 118.41 pr:   1501.86, r:    1501.86
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
UM TTTSOLUTION  1:   8 74(sub) 76(all), aP(44, 0)    6.52    7.92   10.18 109.84 103.70  91.21 pr:    477.62, r:     477.62
UM TTTSOLUTION  2:   9 72(sub) 74(all), aP(31, 0)   10.54   10.54   10.57  79.77  61.59  76.68 pr:   1001.24, r:    1001.24
UM TTTSOLUTION  3:  10 72(sub) 74(all), aP(44, 0)   10.54   10.57   15.47  91.12  96.03 118.41 pr:   1501.86, r:    1501.86
UM TTTSOLUTION  4:  11 72(sub) 74(all), aP(44, 0)   10.35   13.07   16.20 104.30  99.17 104.20 pr:   2002.48, r:    2002.48
Peak table: 76(sub) 76(all)
Best cell:    74 indexed, Niggli aP(44, 0):     6.52     7.92    10.18   109.84   103.70    91.21 prim:    477.62, red:     477.62
Make subset: 0.00001
Make T-vectors: 0.00167
Make unit cell: 0.03486
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
   UB - matrix:
       0.002498   -0.000385    0.002145   (  0.000006    0.000023    0.000008 )
       0.002388    0.002703    0.000296   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002008    0.001637   (  0.000007    0.000027    0.000010 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
        6.52(4)   7.92(5) 10.18(5)       
      109.8(5)  103.7(4)  91.2(5)  
      V = 478(5) 
   UB - matrix:
       0.002508   -0.000363    0.002136   (  0.000004    0.000016    0.000006 )
       0.002391    0.002727    0.000288   (  0.000005    0.000021    0.000008 )
      -0.001979    0.002045    0.001625   (  0.000008    0.000033    0.000012 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 57 obs out of 57 (total:57,skipped:0) (100.00%)
    unit cell:
        6.52(3)   7.85(4) 10.26(4)       
      110.2(4)  103.8(4)  91.2(4)  
      V = 476(4) 
   UB - matrix:
       0.002508   -0.000363    0.002136   (  0.000004    0.000016    0.000006 )
       0.002391    0.002727    0.000288   (  0.000005    0.000021    0.000008 )
      -0.001979    0.002045    0.001625   (  0.000008    0.000033    0.000012 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 57 obs out of 57 (total:57,skipped:0) (100.00%)
    unit cell:
        6.52(3)   7.85(4) 10.26(4)       
      110.2(4)  103.8(4)  91.2(4)  
      V = 476(4) 
   UB - matrix:
       0.002508   -0.000363    0.002136   (  0.000004    0.000016    0.000006 )
       0.002391    0.002727    0.000288   (  0.000005    0.000021    0.000008 )
      -0.001979    0.002045    0.001625   (  0.000008    0.000033    0.000012 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 57 obs out of 57 (total:57,skipped:0) (100.00%)
    unit cell:
        6.52(3)   7.85(4) 10.26(4)       
      110.2(4)  103.8(4)  91.2(4)  
      V = 476(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:35 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:35 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 292 peaks in the peak location table
292 peak locations are merged to 59 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 59 unindexed peaks to the CrysAlis peak table (59 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
78 peak differences on 32 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742256!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 76(sub) 78(all), aP(44, 0)    6.54    7.89   10.25 110.18 104.11  90.76 pr:    478.71, r:     478.71
UM TTTSOLUTION  2:   2 76(sub) 78(all), aP(44, 0)    7.89   10.25   13.07 104.11  90.76 110.18 pr:    957.43, r:     957.43
UM TTTSOLUTION  3:   3 73(sub) 78(all), aP(31, 0)    8.14   13.64   14.55  88.36  74.65  73.29 pr:   1490.03, r:    1490.03
UM TTTSOLUTION  4:   4 76(sub) 78(all), aP(44, 0)    8.12   14.54   18.66 103.60 102.00 105.16 pr:   1978.72, r:    1978.72
UM TTTSOLUTION  5:   5 73(sub) 76(all), aP(44, 0)   10.42   10.98   21.85  96.53  91.39  94.49 pr:   2475.46, r:    2475.46
UM TTTSOLUTION  6:   6 71(sub) 76(all), aP(31, 0)   11.00   17.84   18.61  83.76  88.16  76.33 pr:   3529.09, r:    3529.09
UM TTTSOLUTION  7:   7 73(sub) 76(all), aP(31, 0)   14.54   16.02   18.66  85.40  76.41  69.72 pr:   3960.74, r:    3960.74
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.54     7.89    10.25   110.18   104.11    90.76 prim:    478.71, red:     478.71
UM TTTSOLUTION  1:   8 76(sub) 78(all), aP(44, 0)    6.54    7.89   10.25 110.18 104.11  90.76 pr:    478.71, r:     478.71
UM TTTSOLUTION  2:   9 76(sub) 78(all), aP(44, 0)    7.89   10.25   13.07 104.11  90.76 110.18 pr:    957.43, r:     957.43
UM TTTSOLUTION  3:  10 73(sub) 78(all), aP(31, 0)    8.14   13.64   14.55  88.36  74.65  73.29 pr:   1490.03, r:    1490.03
UM TTTSOLUTION  4:  11 76(sub) 78(all), aP(44, 0)    8.12   14.54   18.66 103.60 102.00 105.16 pr:   1978.72, r:    1978.72
UM TTTSOLUTION  5:  12 73(sub) 76(all), aP(44, 0)   10.42   10.98   21.85  96.53  91.39  94.49 pr:   2475.46, r:    2475.46
UM TTTSOLUTION  6:  13 71(sub) 76(all), aP(31, 0)   11.00   17.84   18.61  83.76  88.16  76.33 pr:   3529.09, r:    3529.09
UM TTTSOLUTION  7:  14 73(sub) 76(all), aP(31, 0)   14.54   16.02   18.66  85.40  76.41  69.72 pr:   3960.74, r:    3960.74
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.54     7.89    10.25   110.18   104.11    90.76 prim:    478.71, red:     478.71
UM TTTSOLUTION  1:  15 76(sub) 78(all), aP(44, 0)    6.54    7.89   10.25 110.18 104.11  90.76 pr:    478.71, r:     478.71
UM TTTSOLUTION  2:  16 76(sub) 78(all), aP(44, 0)    7.89   10.25   13.07 104.11  90.76 110.18 pr:    957.43, r:     957.43
UM TTTSOLUTION  3:  17 73(sub) 78(all), aP(31, 0)    8.14   13.64   14.55  88.36  74.65  73.29 pr:   1490.03, r:    1490.03
UM TTTSOLUTION  4:  18 76(sub) 78(all), aP(44, 0)    8.12   14.54   18.66 103.60 102.00 105.16 pr:   1978.72, r:    1978.72
UM TTTSOLUTION  5:  19 73(sub) 76(all), aP(44, 0)   10.42   10.98   21.85  96.53  91.39  94.49 pr:   2475.46, r:    2475.46
UM TTTSOLUTION  6:  20 71(sub) 76(all), aP(31, 0)   11.00   17.84   18.61  83.76  88.16  76.33 pr:   3529.09, r:    3529.09
UM TTTSOLUTION  7:  21 73(sub) 76(all), aP(31, 0)   14.54   16.02   18.66  85.40  76.41  69.72 pr:   3960.74, r:    3960.74
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.54     7.89    10.25   110.18   104.11    90.76 prim:    478.71, red:     478.71
UM TTTSOLUTION  1:  22 76(sub) 78(all), aP(44, 0)    6.54    7.89   10.25 110.18 104.11  90.76 pr:    478.71, r:     478.71
UM TTTSOLUTION  2:  23 76(sub) 78(all), aP(44, 0)    7.89   10.25   13.07 104.11  90.76 110.18 pr:    957.43, r:     957.43
UM TTTSOLUTION  3:  24 73(sub) 78(all), aP(31, 0)    8.14   13.64   14.55  88.36  74.65  73.29 pr:   1490.03, r:    1490.03
UM TTTSOLUTION  4:  25 76(sub) 78(all), aP(44, 0)    8.12   14.54   18.66 103.60 102.00 105.16 pr:   1978.72, r:    1978.72
UM TTTSOLUTION  5:  26 73(sub) 76(all), aP(44, 0)   10.42   10.98   21.85  96.53  91.39  94.49 pr:   2475.46, r:    2475.46
UM TTTSOLUTION  6:  27 71(sub) 76(all), aP(31, 0)   11.00   17.84   18.61  83.76  88.16  76.33 pr:   3529.09, r:    3529.09
UM TTTSOLUTION  7:  28 73(sub) 76(all), aP(31, 0)   14.54   16.02   18.66  85.40  76.41  69.72 pr:   3960.74, r:    3960.74
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.54     7.89    10.25   110.18   104.11    90.76 prim:    478.71, red:     478.71
Make subset: 0.00000
Make T-vectors: 0.00154
Make unit cell: 0.05207
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002499   -0.000379    0.002143   (  0.000005    0.000019    0.000007 )
       0.002387    0.002699    0.000297   (  0.000006    0.000023    0.000009 )
      -0.001978    0.002044    0.001624   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.54(3)   7.89(4) 10.25(4)       
      110.2(4)  104.1(4)  90.8(4)  
      V = 479(4) 
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002499   -0.000379    0.002143   (  0.000005    0.000019    0.000007 )
       0.002387    0.002699    0.000297   (  0.000006    0.000023    0.000009 )
      -0.001978    0.002044    0.001624   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.54(3)   7.89(4) 10.25(4)       
      110.2(4)  104.1(4)  90.8(4)  
      V = 479(4) 
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002499   -0.000379    0.002143   (  0.000005    0.000019    0.000007 )
       0.002387    0.002699    0.000297   (  0.000006    0.000023    0.000009 )
      -0.001978    0.002044    0.001624   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.54(3)   7.89(4) 10.25(4)       
      110.2(4)  104.1(4)  90.8(4)  
      V = 479(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002499   -0.000379    0.002143   (  0.000005    0.000019    0.000007 )
       0.002387    0.002699    0.000297   (  0.000006    0.000023    0.000009 )
      -0.001978    0.002044    0.001624   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.54(3)   7.89(4) 10.25(4)       
      110.2(4)  104.1(4)  90.8(4)  
      V = 479(4) 
   UB - matrix:
       0.002499   -0.000379    0.002143   (  0.000005    0.000019    0.000007 )
       0.002387    0.002699    0.000297   (  0.000006    0.000023    0.000009 )
      -0.001978    0.002044    0.001624   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
    unit cell:
        6.54(3)   7.89(4) 10.25(4)       
      110.2(4)  104.1(4)  90.8(4)  
      V = 479(4) 
   UB - matrix:
       0.002509   -0.000361    0.002135   (  0.000004    0.000015    0.000005 )
       0.002392    0.002728    0.000288   (  0.000005    0.000019    0.000007 )
      -0.001974    0.002066    0.001619   (  0.000008    0.000031    0.000011 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
    unit cell:
        6.53(3)   7.83(4) 10.30(4)       
      110.3(4)  104.0(4)  91.0(4)  
      V = 476(4) 
   UB - matrix:
       0.002509   -0.000361    0.002135   (  0.000004    0.000015    0.000005 )
       0.002392    0.002728    0.000288   (  0.000005    0.000019    0.000007 )
      -0.001974    0.002066    0.001619   (  0.000008    0.000031    0.000011 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
    unit cell:
        6.53(3)   7.83(4) 10.30(4)       
      110.3(4)  104.0(4)  91.0(4)  
      V = 476(4) 
   UB - matrix:
       0.002509   -0.000361    0.002135   (  0.000004    0.000015    0.000005 )
       0.002392    0.002728    0.000288   (  0.000005    0.000019    0.000007 )
      -0.001974    0.002066    0.001619   (  0.000008    0.000031    0.000011 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 59 (total:59,skipped:0) (100.00%)
    unit cell:
        6.53(3)   7.83(4) 10.30(4)       
      110.3(4)  104.0(4)  91.0(4)  
      V = 476(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:36 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:36 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 300 peaks in the peak location table
300 peak locations are merged to 61 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 61 unindexed peaks to the CrysAlis peak table (61 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
78 peak differences on 34 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742256!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 76(sub) 78(all), aP(44, 0)    6.53    8.00   10.23 110.35 103.90  90.82 pr:    483.12, r:     483.12
UM TTTSOLUTION  2:   2 73(sub) 78(all), mI(39, 2)   13.09    8.37   19.28  89.12 105.47  89.58 pr:   1017.06, r:    2034.12
UM TTTSOLUTION  3:   3 73(sub) 78(all), aP(31, 0)    8.37   13.64   14.57  88.13  74.32  72.59 pr:   1525.59, r:    1525.59
UM TTTSOLUTION  4:   4 74(sub) 78(all), aP(44, 0)   10.23   13.06   15.95 103.95 101.19 103.90 pr:   1932.49, r:    1932.49
UM TTTSOLUTION  5:   5 73(sub) 76(all), aP(31, 0)   10.57   11.02   22.02  82.61  89.89  84.77 pr:   2531.53, r:    2531.53
UM TTTSOLUTION  6:   6 73(sub) 76(all), aP(31, 0)   11.02   17.88   18.64  84.00  88.42  76.05 pr:   3544.14, r:    3544.14
UM TTTSOLUTION  7:   7 71(sub) 76(all), aP(31, 0)   14.57   16.27   18.68  84.55  76.80  70.82 pr:   4071.25, r:    4071.25
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.53     8.00    10.23   110.35   103.90    90.82 prim:    483.12, red:     483.12
UM TTTSOLUTION  1:   8 76(sub) 78(all), aP(44, 0)    6.53    8.00   10.23 110.35 103.90  90.82 pr:    483.12, r:     483.12
UM TTTSOLUTION  2:   9 73(sub) 78(all), mI(39, 2)   13.09    8.37   19.28  89.12 105.47  89.58 pr:   1017.06, r:    2034.12
UM TTTSOLUTION  3:  10 73(sub) 78(all), aP(31, 0)    8.37   13.64   14.57  88.13  74.32  72.59 pr:   1525.59, r:    1525.59
UM TTTSOLUTION  4:  11 74(sub) 78(all), aP(44, 0)   10.23   13.06   15.95 103.95 101.19 103.90 pr:   1932.49, r:    1932.49
UM TTTSOLUTION  5:  12 73(sub) 76(all), aP(31, 0)   10.57   11.02   22.02  82.61  89.89  84.77 pr:   2531.53, r:    2531.53
UM TTTSOLUTION  6:  13 73(sub) 76(all), aP(31, 0)   11.02   17.88   18.64  84.00  88.42  76.05 pr:   3544.14, r:    3544.14
UM TTTSOLUTION  7:  14 71(sub) 76(all), aP(31, 0)   14.57   16.27   18.68  84.55  76.80  70.82 pr:   4071.25, r:    4071.25
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.53     8.00    10.23   110.35   103.90    90.82 prim:    483.12, red:     483.12
UM TTTSOLUTION  1:  15 76(sub) 78(all), aP(44, 0)    6.53    8.00   10.23 110.35 103.90  90.82 pr:    483.12, r:     483.12
UM TTTSOLUTION  2:  16 73(sub) 78(all), mI(39, 2)   13.09    8.37   19.28  89.12 105.47  89.58 pr:   1017.06, r:    2034.12
UM TTTSOLUTION  3:  17 73(sub) 78(all), aP(31, 0)    8.37   13.64   14.57  88.13  74.32  72.59 pr:   1525.59, r:    1525.59
UM TTTSOLUTION  4:  18 74(sub) 78(all), aP(44, 0)   10.23   13.06   15.95 103.95 101.19 103.90 pr:   1932.49, r:    1932.49
UM TTTSOLUTION  5:  19 73(sub) 76(all), aP(31, 0)   10.57   11.02   22.02  82.61  89.89  84.77 pr:   2531.53, r:    2531.53
UM TTTSOLUTION  6:  20 73(sub) 76(all), aP(31, 0)   11.02   17.88   18.64  84.00  88.42  76.05 pr:   3544.14, r:    3544.14
UM TTTSOLUTION  7:  21 71(sub) 76(all), aP(31, 0)   14.57   16.27   18.68  84.55  76.80  70.82 pr:   4071.25, r:    4071.25
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.53     8.00    10.23   110.35   103.90    90.82 prim:    483.12, red:     483.12
UM TTTSOLUTION  1:  22 76(sub) 78(all), aP(44, 0)    6.53    8.00   10.23 110.35 103.90  90.82 pr:    483.12, r:     483.12
UM TTTSOLUTION  2:  23 73(sub) 78(all), mI(39, 2)   13.09    8.37   19.28  89.12 105.47  89.58 pr:   1017.06, r:    2034.12
UM TTTSOLUTION  3:  24 73(sub) 78(all), aP(31, 0)    8.37   13.64   14.57  88.13  74.32  72.59 pr:   1525.59, r:    1525.59
UM TTTSOLUTION  4:  25 74(sub) 78(all), aP(44, 0)   10.23   13.06   15.95 103.95 101.19 103.90 pr:   1932.49, r:    1932.49
UM TTTSOLUTION  5:  26 73(sub) 76(all), aP(31, 0)   10.57   11.02   22.02  82.61  89.89  84.77 pr:   2531.53, r:    2531.53
UM TTTSOLUTION  6:  27 73(sub) 76(all), aP(31, 0)   11.02   17.88   18.64  84.00  88.42  76.05 pr:   3544.14, r:    3544.14
UM TTTSOLUTION  7:  28 71(sub) 76(all), aP(31, 0)   14.57   16.27   18.68  84.55  76.80  70.82 pr:   4071.25, r:    4071.25
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.53     8.00    10.23   110.35   103.90    90.82 prim:    483.12, red:     483.12
Make subset: 0.00000
Make T-vectors: 0.00145
Make unit cell: 0.06240
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002501   -0.000374    0.002141   (  0.000006    0.000022    0.000008 )
       0.002379    0.002677    0.000306   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002007    0.001637   (  0.000007    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(3)   8.00(5) 10.23(5)       
      110.3(5)  103.9(4)  90.8(5)  
      V = 483(5) 
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002501   -0.000374    0.002141   (  0.000006    0.000022    0.000008 )
       0.002379    0.002677    0.000306   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002007    0.001637   (  0.000007    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(3)   8.00(5) 10.23(5)       
      110.3(5)  103.9(4)  90.8(5)  
      V = 483(5) 
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002501   -0.000374    0.002141   (  0.000006    0.000022    0.000008 )
       0.002379    0.002677    0.000306   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002007    0.001637   (  0.000007    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(3)   8.00(5) 10.23(5)       
      110.3(5)  103.9(4)  90.8(5)  
      V = 483(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.002501   -0.000374    0.002141   (  0.000006    0.000022    0.000008 )
       0.002379    0.002677    0.000306   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002007    0.001637   (  0.000007    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(3)   8.00(5) 10.23(5)       
      110.3(5)  103.9(4)  90.8(5)  
      V = 483(5) 
   UB - matrix:
       0.002501   -0.000374    0.002141   (  0.000006    0.000022    0.000008 )
       0.002379    0.002677    0.000306   (  0.000008    0.000029    0.000011 )
      -0.001989    0.002007    0.001637   (  0.000007    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
    unit cell:
        6.53(3)   8.00(5) 10.23(5)       
      110.3(5)  103.9(4)  90.8(5)  
      V = 483(5) 
   UB - matrix:
       0.002512   -0.000349    0.002131   (  0.000004    0.000016    0.000006 )
       0.002388    0.002718    0.000292   (  0.000005    0.000019    0.000007 )
      -0.001977    0.002051    0.001623   (  0.000007    0.000030    0.000011 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 61 obs out of 61 (total:61,skipped:0) (100.00%)
    unit cell:
        6.52(3)   7.88(4) 10.31(4)       
      110.5(4)  103.9(4)  91.1(4)  
      V = 479(4) 
   UB - matrix:
       0.002512   -0.000349    0.002131   (  0.000004    0.000016    0.000006 )
       0.002388    0.002718    0.000292   (  0.000005    0.000019    0.000007 )
      -0.001977    0.002051    0.001623   (  0.000007    0.000030    0.000011 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 61 obs out of 61 (total:61,skipped:0) (100.00%)
    unit cell:
        6.52(3)   7.88(4) 10.31(4)       
      110.5(4)  103.9(4)  91.1(4)  
      V = 479(4) 
   UB - matrix:
       0.002512   -0.000349    0.002131   (  0.000004    0.000016    0.000006 )
       0.002388    0.002718    0.000292   (  0.000005    0.000019    0.000007 )
      -0.001977    0.002051    0.001623   (  0.000007    0.000030    0.000011 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 61 obs out of 61 (total:61,skipped:0) (100.00%)
    unit cell:
        6.52(3)   7.88(4) 10.31(4)       
      110.5(4)  103.9(4)  91.1(4)  
      V = 479(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:36 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:36 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 304 peaks in the peak location table
304 peak locations are merged to 62 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 62 unindexed peaks to the CrysAlis peak table (62 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
82 peak differences on 34 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742256!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 78(sub) 82(all), mI(41, 2)    6.53    8.27   18.77  89.97  94.05  89.74 pr:    505.39, r:    1010.78
UM TTTSOLUTION  2:   2 77(sub) 82(all), mI(39, 2)   13.06    8.29   19.47  89.81 105.55  89.75 pr:   1015.14, r:    2030.28
UM TTTSOLUTION  3:   3 77(sub) 82(all), mI(27, 2)   19.59    8.29   18.80  90.28  94.00  89.75 pr:   1522.71, r:    3045.42
UM TTTSOLUTION  4:   4 78(sub) 80(all), aP(31, 0)   10.51   10.55   21.12  81.14  76.60  62.69 pr:   2021.55, r:    2021.55
UM TTTSOLUTION  5:   5 78(sub) 80(all), aP(31, 0)   10.56   10.96   22.02  84.12  90.00  85.75 pr:   2526.94, r:    2526.94
UM TTTSOLUTION  6:   6 76(sub) 80(all), aP(31, 0)   10.95   13.79   25.25  76.38  80.75  76.43 pr:   3577.89, r:    3577.89
UM TTTSOLUTION  7:   7 74(sub) 80(all), aP(44, 0)   10.96   18.74   24.43 108.52  97.13 102.20 pr:   4547.30, r:    4547.30
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.53     8.27    18.77    89.97    94.05    89.74 prim:    505.39, red:    1010.78
UM TTTSOLUTION  1:   8 78(sub) 82(all), mI(41, 2)    6.53    8.27   18.77  89.97  94.05  89.74 pr:    505.39, r:    1010.78
UM TTTSOLUTION  2:   9 77(sub) 82(all), mI(39, 2)   13.06    8.29   19.47  89.81 105.55  89.75 pr:   1015.14, r:    2030.28
UM TTTSOLUTION  3:  10 77(sub) 82(all), mI(27, 2)   19.59    8.29   18.80  90.28  94.00  89.75 pr:   1522.71, r:    3045.42
UM TTTSOLUTION  4:  11 78(sub) 80(all), aP(31, 0)   10.51   10.55   21.12  81.14  76.60  62.69 pr:   2021.55, r:    2021.55
UM TTTSOLUTION  5:  12 78(sub) 80(all), aP(31, 0)   10.56   10.96   22.02  84.12  90.00  85.75 pr:   2526.94, r:    2526.94
UM TTTSOLUTION  6:  13 76(sub) 80(all), aP(31, 0)   10.95   13.79   25.25  76.38  80.75  76.43 pr:   3577.89, r:    3577.89
UM TTTSOLUTION  7:  14 74(sub) 80(all), aP(44, 0)   10.96   18.74   24.43 108.52  97.13 102.20 pr:   4547.30, r:    4547.30
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.53     8.27    18.77    89.97    94.05    89.74 prim:    505.39, red:    1010.78
UM TTTSOLUTION  1:  15 78(sub) 82(all), mI(41, 2)    6.53    8.27   18.77  89.97  94.05  89.74 pr:    505.39, r:    1010.78
UM TTTSOLUTION  2:  16 77(sub) 82(all), mI(39, 2)   13.06    8.29   19.47  89.81 105.55  89.75 pr:   1015.14, r:    2030.28
UM TTTSOLUTION  3:  17 77(sub) 82(all), mI(27, 2)   19.59    8.29   18.80  90.28  94.00  89.75 pr:   1522.71, r:    3045.42
UM TTTSOLUTION  4:  18 78(sub) 80(all), aP(31, 0)   10.51   10.55   21.12  81.14  76.60  62.69 pr:   2021.55, r:    2021.55
UM TTTSOLUTION  5:  19 78(sub) 80(all), aP(31, 0)   10.56   10.96   22.02  84.12  90.00  85.75 pr:   2526.94, r:    2526.94
UM TTTSOLUTION  6:  20 76(sub) 80(all), aP(31, 0)   10.95   13.79   25.25  76.38  80.75  76.43 pr:   3577.89, r:    3577.89
UM TTTSOLUTION  7:  21 74(sub) 80(all), aP(44, 0)   10.96   18.74   24.43 108.52  97.13 102.20 pr:   4547.30, r:    4547.30
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.53     8.27    18.77    89.97    94.05    89.74 prim:    505.39, red:    1010.78
UM TTTSOLUTION  1:  22 78(sub) 82(all), mI(41, 2)    6.53    8.27   18.77  89.97  94.05  89.74 pr:    505.39, r:    1010.78
UM TTTSOLUTION  2:  23 77(sub) 82(all), mI(39, 2)   13.06    8.29   19.47  89.81 105.55  89.75 pr:   1015.14, r:    2030.28
UM TTTSOLUTION  3:  24 77(sub) 82(all), mI(27, 2)   19.59    8.29   18.80  90.28  94.00  89.75 pr:   1522.71, r:    3045.42
UM TTTSOLUTION  4:  25 78(sub) 80(all), aP(31, 0)   10.51   10.55   21.12  81.14  76.60  62.69 pr:   2021.55, r:    2021.55
UM TTTSOLUTION  5:  26 78(sub) 80(all), aP(31, 0)   10.56   10.96   22.02  84.12  90.00  85.75 pr:   2526.94, r:    2526.94
UM TTTSOLUTION  6:  27 76(sub) 80(all), aP(31, 0)   10.95   13.79   25.25  76.38  80.75  76.43 pr:   3577.89, r:    3577.89
UM TTTSOLUTION  7:  28 74(sub) 80(all), aP(44, 0)   10.96   18.74   24.43 108.52  97.13 102.20 pr:   4547.30, r:    4547.30
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(41, 2):     6.53     8.27    18.77    89.97    94.05    89.74 prim:    505.39, red:    1010.78
Make subset: 0.00000
Make T-vectors: 0.00174
Make unit cell: 0.05291
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000312    0.002119   (  0.000005    0.000020    0.000007 )
       0.002380    0.002674    0.000306   (  0.000006    0.000022    0.000008 )
      -0.001981    0.002028    0.001629   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(3)   8.06(4) 10.40(4)       
      111.5(4)  103.9(4)  91.0(4)  
      V = 490(4) 
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000312    0.002119   (  0.000005    0.000020    0.000007 )
       0.002380    0.002674    0.000306   (  0.000006    0.000022    0.000008 )
      -0.001981    0.002028    0.001629   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(3)   8.06(4) 10.40(4)       
      111.5(4)  103.9(4)  91.0(4)  
      V = 490(4) 
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000312    0.002119   (  0.000005    0.000020    0.000007 )
       0.002380    0.002674    0.000306   (  0.000006    0.000022    0.000008 )
      -0.001981    0.002028    0.001629   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(3)   8.06(4) 10.40(4)       
      111.5(4)  103.9(4)  91.0(4)  
      V = 490(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000312    0.002119   (  0.000005    0.000020    0.000007 )
       0.002380    0.002674    0.000306   (  0.000006    0.000022    0.000008 )
      -0.001981    0.002028    0.001629   (  0.000006    0.000022    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.52(3)   8.06(4) 10.40(4)       
      111.5(4)  103.9(4)  91.0(4)  
      V = 490(4) 
   No constraint
   UB - matrix:
       0.001460    0.001371   -0.001059   (  0.000009    0.000023    0.000004 )
       0.002227   -0.002521   -0.000153   (  0.000010    0.000026    0.000004 )
      -0.002796   -0.001214   -0.000814   (  0.000010    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001460    0.001371   -0.001059   (  0.000009    0.000023    0.000004 )
       0.002227   -0.002521   -0.000153   (  0.000010    0.000026    0.000004 )
      -0.002796   -0.001214   -0.000814   (  0.000010    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000002    0.000001   (  0.000000    0.000001    0.000000 )
      -0.000002    0.000014   -0.000001   (  0.000001    0.000002    0.000000 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
       6.52(3)  8.06(5) 18.72(8)       
      89.0(4)  94.3(4)  89.0(4)  
      V = 980(9) 
    unit cell:
       6.92(7)  7.3(7) 19.7(3)       
      83(4)    96(2)   85(4)   
      V = 980(90) 
   No constraint
   UB - matrix:
       0.001446    0.001417   -0.001066   (  0.000006    0.000018    0.000003 )
       0.002243   -0.002574   -0.000146   (  0.000008    0.000022    0.000003 )
      -0.002786   -0.001244   -0.000811   (  0.000012    0.000035    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001417   -0.001066   (  0.000006    0.000018    0.000003 )
       0.002243   -0.002574   -0.000146   (  0.000008    0.000022    0.000003 )
      -0.002786   -0.001244   -0.000811   (  0.000012    0.000035    0.000005 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000001    0.000002    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
       6.53(4)  7.87(4) 18.69(8)       
      88.4(4)  94.3(4)  88.9(5)  
      V = 957(8) 
    unit cell:
       6.66(5)  7.7(7) 19.0(3)       
      85(4)    95(1)   87(3)   
      V = 957(80) 
   No constraint
   UB - matrix:
       0.001446    0.001417   -0.001066   (  0.000006    0.000018    0.000003 )
       0.002243   -0.002574   -0.000146   (  0.000008    0.000022    0.000003 )
      -0.002786   -0.001244   -0.000811   (  0.000012    0.000035    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001417   -0.001066   (  0.000006    0.000018    0.000003 )
       0.002243   -0.002574   -0.000146   (  0.000008    0.000022    0.000003 )
      -0.002786   -0.001244   -0.000811   (  0.000012    0.000035    0.000005 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000001    0.000002    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
       6.53(4)  7.87(4) 18.69(8)       
      88.4(4)  94.3(4)  88.9(5)  
      V = 957(8) 
    unit cell:
       6.66(5)  7.7(7) 19.0(3)       
      85(4)    95(1)   87(3)   
      V = 957(80) 
   No constraint
   UB - matrix:
       0.001446    0.001417   -0.001066   (  0.000006    0.000018    0.000003 )
       0.002243   -0.002574   -0.000146   (  0.000008    0.000022    0.000003 )
      -0.002786   -0.001244   -0.000811   (  0.000012    0.000035    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001417   -0.001066   (  0.000006    0.000018    0.000003 )
       0.002243   -0.002574   -0.000146   (  0.000008    0.000022    0.000003 )
      -0.002786   -0.001244   -0.000811   (  0.000012    0.000035    0.000005 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000001    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000001    0.000002    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
       6.53(4)  7.87(4) 18.69(8)       
      88.4(4)  94.3(4)  88.9(5)  
      V = 957(8) 
    unit cell:
       6.66(5)  7.7(7) 19.0(3)       
      85(4)    95(1)   87(3)   
      V = 957(80) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:37 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:37 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 318 peaks in the peak location table
318 peak locations are merged to 66 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 66 unindexed peaks to the CrysAlis peak table (66 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:37 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
90 peak differences on 36 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742257!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mI(41, 2)    6.53    7.96   18.78  89.37  93.98  89.23 pr:    486.83, r:     973.65
UM TTTSOLUTION  2:   2 81(sub) 90(all), mI(39, 2)   13.07    8.05   19.54  89.98 105.71  89.53 pr:    989.73, r:    1979.45
UM TTTSOLUTION  3:   3 88(sub) 90(all), aP(31, 0)   10.21   10.87   13.75  76.28  79.01  87.45 pr:   1455.95, r:    1455.95
UM TTTSOLUTION  4:   4 82(sub) 90(all), aP(44, 0)   10.41   10.58   18.44  93.78  98.56  98.03 pr:   1979.14, r:    1979.14
UM TTTSOLUTION  5:   5 82(sub) 88(all), aP(31, 0)   10.41   10.57   25.26  87.44  89.84  63.09 pr:   2473.93, r:    2473.93
UM TTTSOLUTION  6:   6 82(sub) 88(all), aP(44, 0)   10.57   15.82   19.62 104.57 104.73 100.34 pr:   2963.79, r:    2963.79
UM TTTSOLUTION  7:   7 79(sub) 88(all), aP(31, 0)   10.96   15.49   21.12  82.61  78.94  79.99 pr:   3449.94, r:    3449.94
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.96    18.78    89.37    93.98    89.23 prim:    486.83, red:     973.65
UM TTTSOLUTION  1:   8 87(sub) 90(all), mI(41, 2)    6.53    7.96   18.78  89.37  93.98  89.23 pr:    486.83, r:     973.65
UM TTTSOLUTION  2:   9 81(sub) 90(all), mI(39, 2)   13.07    8.05   19.54  89.98 105.71  89.53 pr:    989.73, r:    1979.45
UM TTTSOLUTION  3:  10 88(sub) 90(all), aP(31, 0)   10.21   10.87   13.75  76.28  79.01  87.45 pr:   1455.95, r:    1455.95
UM TTTSOLUTION  4:  11 82(sub) 90(all), aP(44, 0)   10.41   10.58   18.44  93.78  98.56  98.03 pr:   1979.14, r:    1979.14
UM TTTSOLUTION  5:  12 82(sub) 88(all), aP(31, 0)   10.41   10.57   25.26  87.44  89.84  63.09 pr:   2473.93, r:    2473.93
UM TTTSOLUTION  6:  13 82(sub) 88(all), aP(44, 0)   10.57   15.82   19.62 104.57 104.73 100.34 pr:   2963.79, r:    2963.79
UM TTTSOLUTION  7:  14 79(sub) 88(all), aP(31, 0)   10.96   15.49   21.12  82.61  78.94  79.99 pr:   3449.94, r:    3449.94
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.96    18.78    89.37    93.98    89.23 prim:    486.83, red:     973.65
UM TTTSOLUTION  1:  15 87(sub) 90(all), mI(41, 2)    6.53    7.96   18.78  89.37  93.98  89.23 pr:    486.83, r:     973.65
UM TTTSOLUTION  2:  16 81(sub) 90(all), mI(39, 2)   13.07    8.05   19.54  89.98 105.71  89.53 pr:    989.73, r:    1979.45
UM TTTSOLUTION  3:  17 88(sub) 90(all), aP(31, 0)   10.21   10.87   13.75  76.28  79.01  87.45 pr:   1455.95, r:    1455.95
UM TTTSOLUTION  4:  18 82(sub) 90(all), aP(44, 0)   10.41   10.58   18.44  93.78  98.56  98.03 pr:   1979.14, r:    1979.14
UM TTTSOLUTION  5:  19 82(sub) 88(all), aP(31, 0)   10.41   10.57   25.26  87.44  89.84  63.09 pr:   2473.93, r:    2473.93
UM TTTSOLUTION  6:  20 82(sub) 88(all), aP(44, 0)   10.57   15.82   19.62 104.57 104.73 100.34 pr:   2963.79, r:    2963.79
UM TTTSOLUTION  7:  21 79(sub) 88(all), aP(31, 0)   10.96   15.49   21.12  82.61  78.94  79.99 pr:   3449.94, r:    3449.94
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.96    18.78    89.37    93.98    89.23 prim:    486.83, red:     973.65
UM TTTSOLUTION  1:  22 87(sub) 90(all), mI(41, 2)    6.53    7.96   18.78  89.37  93.98  89.23 pr:    486.83, r:     973.65
UM TTTSOLUTION  2:  23 81(sub) 90(all), mI(39, 2)   13.07    8.05   19.54  89.98 105.71  89.53 pr:    989.73, r:    1979.45
UM TTTSOLUTION  3:  24 88(sub) 90(all), aP(31, 0)   10.21   10.87   13.75  76.28  79.01  87.45 pr:   1455.95, r:    1455.95
UM TTTSOLUTION  4:  25 82(sub) 90(all), aP(44, 0)   10.41   10.58   18.44  93.78  98.56  98.03 pr:   1979.14, r:    1979.14
UM TTTSOLUTION  5:  26 82(sub) 88(all), aP(31, 0)   10.41   10.57   25.26  87.44  89.84  63.09 pr:   2473.93, r:    2473.93
UM TTTSOLUTION  6:  27 82(sub) 88(all), aP(44, 0)   10.57   15.82   19.62 104.57 104.73 100.34 pr:   2963.79, r:    2963.79
UM TTTSOLUTION  7:  28 79(sub) 88(all), aP(31, 0)   10.96   15.49   21.12  82.61  78.94  79.99 pr:   3449.94, r:    3449.94
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.96    18.78    89.37    93.98    89.23 prim:    486.83, red:     973.65
Make subset: 0.00000
Make T-vectors: 0.00303
Make unit cell: 0.06715
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000311    0.002119   (  0.000006    0.000018    0.000003 )
       0.002386    0.002693    0.000299   (  0.000008    0.000022    0.000003 )
      -0.001969    0.002073    0.001613   (  0.000012    0.000035    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.533(14)   7.96(2)  10.45(2)        
      111.5(2)    104.19(18) 90.77(19) 
      V = 487(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000311    0.002119   (  0.000002    0.000009    0.000004 )
       0.002385    0.002693    0.000299   (  0.000002    0.000011    0.000005 )
      -0.001969    0.002073    0.001614   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.533(14)   7.96(2)  10.45(2)        
      111.5(2)    104.19(18) 90.77(19) 
      V = 487(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000311    0.002119   (  0.000002    0.000009    0.000004 )
       0.002385    0.002693    0.000299   (  0.000002    0.000011    0.000005 )
      -0.001969    0.002073    0.001614   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.533(14)   7.96(2)  10.45(2)        
      111.5(2)    104.19(18) 90.77(19) 
      V = 487(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000311    0.002119   (  0.000002    0.000009    0.000004 )
       0.002385    0.002693    0.000299   (  0.000002    0.000011    0.000005 )
      -0.001969    0.002073    0.001614   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.533(14)   7.96(2)  10.45(2)        
      111.5(2)    104.19(18) 90.77(19) 
      V = 487(2) 
   No constraint
   UB - matrix:
       0.001459    0.001371   -0.001059   (  0.000004    0.000011    0.000002 )
       0.002236   -0.002543   -0.000150   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001266   -0.000807   (  0.000004    0.000013    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001371   -0.001059   (  0.000004    0.000011    0.000002 )
       0.002236   -0.002543   -0.000150   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001266   -0.000807   (  0.000004    0.000013    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.533(17)  7.96(2)  18.78(4)       
      89.4(2)    93.98(19) 89.2(2)  
      V = 974(4) 
    unit cell:
       6.471(7)  8.11(9)  18.61(3)       
      90.0      93.72(12) 90.0     
      V = 974(11) 
   No constraint
   UB - matrix:
       0.001452    0.001401   -0.001064   (  0.000004    0.000013    0.000002 )
       0.002238   -0.002558   -0.000148   (  0.000006    0.000017    0.000003 )
      -0.002787   -0.001238   -0.000811   (  0.000009    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001401   -0.001064   (  0.000004    0.000013    0.000002 )
       0.002238   -0.002558   -0.000148   (  0.000006    0.000017    0.000003 )
      -0.002787   -0.001238   -0.000811   (  0.000009    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
       6.53(3)  7.93(3) 18.71(6)       
      88.6(3)  94.2(3)  89.0(3)  
      V = 964(6) 
    unit cell:
       6.66(4)  7.7(4) 19.0(2)       
      85(3)    95(1)   87(2)   
      V = 964(50) 
   No constraint
   UB - matrix:
       0.001452    0.001401   -0.001064   (  0.000004    0.000013    0.000002 )
       0.002238   -0.002558   -0.000148   (  0.000006    0.000017    0.000003 )
      -0.002787   -0.001238   -0.000811   (  0.000009    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001401   -0.001064   (  0.000004    0.000013    0.000002 )
       0.002238   -0.002558   -0.000148   (  0.000006    0.000017    0.000003 )
      -0.002787   -0.001238   -0.000811   (  0.000009    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
       6.53(3)  7.93(3) 18.71(6)       
      88.6(3)  94.2(3)  89.0(3)  
      V = 964(6) 
    unit cell:
       6.66(4)  7.7(4) 19.0(2)       
      85(3)    95(1)   87(2)   
      V = 964(50) 
   No constraint
   UB - matrix:
       0.001452    0.001401   -0.001064   (  0.000004    0.000013    0.000002 )
       0.002238   -0.002558   -0.000148   (  0.000006    0.000017    0.000003 )
      -0.002787   -0.001238   -0.000811   (  0.000009    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001401   -0.001064   (  0.000004    0.000013    0.000002 )
       0.002238   -0.002558   -0.000148   (  0.000006    0.000017    0.000003 )
      -0.002787   -0.001238   -0.000811   (  0.000009    0.000026    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
       6.53(3)  7.93(3) 18.71(6)       
      88.6(3)  94.2(3)  89.0(3)  
      V = 964(6) 
    unit cell:
       6.66(4)  7.7(4) 19.0(2)       
      85(3)    95(1)   87(2)   
      V = 964(50) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:37 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:37 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 329 peaks in the peak location table
329 peak locations are merged to 69 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 69 unindexed peaks to the CrysAlis peak table (69 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:37 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
90 peak differences on 38 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742257!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mI(41, 2)    6.53    7.93   18.75  89.01  94.04  89.22 pr:    484.34, r:     968.68
UM TTTSOLUTION  2:   2 85(sub) 90(all), mC(39, 2)   19.54    8.01   13.08  90.35 105.77  89.82 pr:    985.70, r:    1971.40
UM TTTSOLUTION  3:   3 86(sub) 90(all), mC(27, 2)   20.35    8.01   19.63  90.36 112.45  89.94 pr:   1478.74, r:    2957.48
UM TTTSOLUTION  4:   4 86(sub) 88(all), aP(31, 0)   10.38   10.57   20.62  82.20  78.47  62.95 pr:   1971.65, r:    1971.65
UM TTTSOLUTION  5:   5 83(sub) 88(all), aP(31, 0)   10.53   14.59   17.32  88.89  75.47  72.90 pr:   2455.49, r:    2455.49
UM TTTSOLUTION  6:   6 86(sub) 88(all), aP(44, 0)   10.57   15.75   19.63 104.56 104.69 100.22 pr:   2957.48, r:    2957.48
UM TTTSOLUTION  7:   7 86(sub) 88(all), aP(31, 0)   10.94   15.51   21.15  82.48  78.89  79.91 pr:   3450.39, r:    3450.39
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.93    18.75    89.01    94.04    89.22 prim:    484.34, red:     968.68
UM TTTSOLUTION  1:   8 87(sub) 90(all), mI(41, 2)    6.53    7.93   18.75  89.01  94.04  89.22 pr:    484.34, r:     968.68
UM TTTSOLUTION  2:   9 85(sub) 90(all), mC(39, 2)   19.54    8.01   13.08  90.35 105.77  89.82 pr:    985.70, r:    1971.40
UM TTTSOLUTION  3:  10 86(sub) 90(all), mC(27, 2)   20.35    8.01   19.63  90.36 112.45  89.94 pr:   1478.74, r:    2957.48
UM TTTSOLUTION  4:  11 86(sub) 88(all), aP(31, 0)   10.38   10.57   20.62  82.20  78.47  62.95 pr:   1971.65, r:    1971.65
UM TTTSOLUTION  5:  12 83(sub) 88(all), aP(31, 0)   10.53   14.59   17.32  88.89  75.47  72.90 pr:   2455.49, r:    2455.49
UM TTTSOLUTION  6:  13 86(sub) 88(all), aP(44, 0)   10.57   15.75   19.63 104.56 104.69 100.22 pr:   2957.48, r:    2957.48
UM TTTSOLUTION  7:  14 86(sub) 88(all), aP(31, 0)   10.94   15.51   21.15  82.48  78.89  79.91 pr:   3450.39, r:    3450.39
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.93    18.75    89.01    94.04    89.22 prim:    484.34, red:     968.68
UM TTTSOLUTION  1:  15 87(sub) 90(all), mI(41, 2)    6.53    7.93   18.75  89.01  94.04  89.22 pr:    484.34, r:     968.68
UM TTTSOLUTION  2:  16 85(sub) 90(all), mC(39, 2)   19.54    8.01   13.08  90.35 105.77  89.82 pr:    985.70, r:    1971.40
UM TTTSOLUTION  3:  17 86(sub) 90(all), mC(27, 2)   20.35    8.01   19.63  90.36 112.45  89.94 pr:   1478.74, r:    2957.48
UM TTTSOLUTION  4:  18 86(sub) 88(all), aP(31, 0)   10.38   10.57   20.62  82.20  78.47  62.95 pr:   1971.65, r:    1971.65
UM TTTSOLUTION  5:  19 83(sub) 88(all), aP(31, 0)   10.53   14.59   17.32  88.89  75.47  72.90 pr:   2455.49, r:    2455.49
UM TTTSOLUTION  6:  20 86(sub) 88(all), aP(44, 0)   10.57   15.75   19.63 104.56 104.69 100.22 pr:   2957.48, r:    2957.48
UM TTTSOLUTION  7:  21 86(sub) 88(all), aP(31, 0)   10.94   15.51   21.15  82.48  78.89  79.91 pr:   3450.39, r:    3450.39
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.93    18.75    89.01    94.04    89.22 prim:    484.34, red:     968.68
UM TTTSOLUTION  1:  22 87(sub) 90(all), mI(41, 2)    6.53    7.93   18.75  89.01  94.04  89.22 pr:    484.34, r:     968.68
UM TTTSOLUTION  2:  23 85(sub) 90(all), mC(39, 2)   19.54    8.01   13.08  90.35 105.77  89.82 pr:    985.70, r:    1971.40
UM TTTSOLUTION  3:  24 86(sub) 90(all), mC(27, 2)   20.35    8.01   19.63  90.36 112.45  89.94 pr:   1478.74, r:    2957.48
UM TTTSOLUTION  4:  25 86(sub) 88(all), aP(31, 0)   10.38   10.57   20.62  82.20  78.47  62.95 pr:   1971.65, r:    1971.65
UM TTTSOLUTION  5:  26 83(sub) 88(all), aP(31, 0)   10.53   14.59   17.32  88.89  75.47  72.90 pr:   2455.49, r:    2455.49
UM TTTSOLUTION  6:  27 86(sub) 88(all), aP(44, 0)   10.57   15.75   19.63 104.56 104.69 100.22 pr:   2957.48, r:    2957.48
UM TTTSOLUTION  7:  28 86(sub) 88(all), aP(31, 0)   10.94   15.51   21.15  82.48  78.89  79.91 pr:   3450.39, r:    3450.39
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.53     7.93    18.75    89.01    94.04    89.22 prim:    484.34, red:     968.68
Make subset: 0.00000
Make T-vectors: 0.00543
Make unit cell: 0.08147
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000004    0.000013    0.000002 )
       0.002387    0.002699    0.000297   (  0.000006    0.000017    0.000003 )
      -0.001969    0.002071    0.001614   (  0.000009    0.000026    0.000004 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.535(14)   7.928(19) 10.41(2)        
      111.2(2)    104.19(18)  90.78(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000002    0.000010    0.000005 )
      -0.001970    0.002070    0.001614   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.535(14)   7.928(19) 10.41(2)        
      111.2(2)    104.19(18)  90.78(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000002    0.000010    0.000005 )
      -0.001970    0.002070    0.001614   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.535(14)   7.928(19) 10.41(2)        
      111.2(2)    104.19(18)  90.78(19) 
      V = 484(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000002    0.000010    0.000005 )
      -0.001970    0.002070    0.001614   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.535(14)   7.928(19) 10.41(2)        
      111.2(2)    104.19(18)  90.78(19) 
      V = 484(2) 
   No constraint
   UB - matrix:
       0.001453    0.001389   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000004    0.000013    0.000002 )
      -0.002777   -0.001263   -0.000807   (  0.000005    0.000013    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001453    0.001389   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000004    0.000013    0.000002 )
      -0.002777   -0.001263   -0.000807   (  0.000005    0.000013    0.000002 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.535(17)  7.93(2)  18.75(4)       
      89.0(2)    94.04(19) 89.2(2)  
      V = 969(4) 
    unit cell:
       6.62(3)  7.8(4) 18.91(18)       
      86(3)    95.0(8) 87(2)     
      V = 969(50) 
   No constraint
   UB - matrix:
       0.001450    0.001406   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002563   -0.000147   (  0.000005    0.000015    0.000003 )
      -0.002783   -0.001249   -0.000810   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001450    0.001406   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002563   -0.000147   (  0.000005    0.000015    0.000003 )
      -0.002783   -0.001249   -0.000810   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 69 (total:69,skipped:0) (100.00%)
    unit cell:
       6.53(2)  7.90(3) 18.71(5)       
      88.6(3)  94.2(3)  89.1(3)  
      V = 962(5) 
    unit cell:
       6.68(4)  7.6(4)  19.0(2)       
      85(3)    95.2(10) 87(2)   
      V = 962(50) 
   No constraint
   UB - matrix:
       0.001450    0.001406   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002563   -0.000147   (  0.000005    0.000015    0.000003 )
      -0.002783   -0.001249   -0.000810   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001450    0.001406   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002563   -0.000147   (  0.000005    0.000015    0.000003 )
      -0.002783   -0.001249   -0.000810   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 69 (total:69,skipped:0) (100.00%)
    unit cell:
       6.53(2)  7.90(3) 18.71(5)       
      88.6(3)  94.2(3)  89.1(3)  
      V = 962(5) 
    unit cell:
       6.68(4)  7.6(4)  19.0(2)       
      85(3)    95.2(10) 87(2)   
      V = 962(50) 
   No constraint
   UB - matrix:
       0.001450    0.001406   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002563   -0.000147   (  0.000005    0.000015    0.000003 )
      -0.002783   -0.001249   -0.000810   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001450    0.001406   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002563   -0.000147   (  0.000005    0.000015    0.000003 )
      -0.002783   -0.001249   -0.000810   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 69 (total:69,skipped:0) (100.00%)
    unit cell:
       6.53(2)  7.90(3) 18.71(5)       
      88.6(3)  94.2(3)  89.1(3)  
      V = 962(5) 
    unit cell:
       6.68(4)  7.6(4)  19.0(2)       
      85(3)    95.2(10) 87(2)   
      V = 962(50) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:38 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:38 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 338 peaks in the peak location table
338 peak locations are merged to 71 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 71 unindexed peaks to the CrysAlis peak table (71 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
90 peak differences on 39 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742258!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.28  93.82  89.54 pr:    483.99, r:     967.98
UM TTTSOLUTION  2:   2 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.55  89.89 105.91  90.11 pr:    982.30, r:    1964.61
UM TTTSOLUTION  3:   3 86(sub) 90(all), mC(27, 2)   20.37    7.97   19.67  89.98 112.21  89.77 pr:   1478.62, r:    2957.24
UM TTTSOLUTION  4:   4 86(sub) 90(all), aP(44, 0)   10.92   13.78   15.36 114.92  96.47 104.24 pr:   1968.47, r:    1968.47
UM TTTSOLUTION  5:   5 85(sub) 88(all), aP(44, 0)   10.32   10.92   21.98  94.64  92.03  93.17 pr:   2463.54, r:    2463.54
UM TTTSOLUTION  6:   6 86(sub) 88(all), aP(44, 0)   10.92   15.74   18.83  93.73 102.22 109.13 pr:   2957.24, r:    2957.24
UM TTTSOLUTION  7:   7 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.81  78.23 pr:   3440.59, r:    3440.59
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.28    93.82    89.54 prim:    483.99, red:     967.98
UM TTTSOLUTION  1:   8 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.28  93.82  89.54 pr:    483.99, r:     967.98
UM TTTSOLUTION  2:   9 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.55  89.89 105.91  90.11 pr:    982.30, r:    1964.61
UM TTTSOLUTION  3:  10 86(sub) 90(all), mC(27, 2)   20.37    7.97   19.67  89.98 112.21  89.77 pr:   1478.62, r:    2957.24
UM TTTSOLUTION  4:  11 85(sub) 90(all), mI(27, 2)   20.33    7.98   26.21  90.11 112.39  90.04 pr:   1964.61, r:    3929.22
UM TTTSOLUTION  5:  12 85(sub) 88(all), aP(44, 0)   10.32   10.92   21.98  94.64  92.03  93.17 pr:   2463.54, r:    2463.54
UM TTTSOLUTION  6:  13 86(sub) 88(all), aP(44, 0)   10.92   15.74   18.83  93.73 102.22 109.13 pr:   2957.24, r:    2957.24
UM TTTSOLUTION  7:  14 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.81  78.23 pr:   3440.59, r:    3440.59
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.28    93.82    89.54 prim:    483.99, red:     967.98
UM TTTSOLUTION  1:  15 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.28  93.82  89.54 pr:    483.99, r:     967.98
UM TTTSOLUTION  2:  16 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.55  89.89 105.91  90.11 pr:    982.30, r:    1964.61
UM TTTSOLUTION  3:  17 86(sub) 90(all), mC(27, 2)   20.37    7.97   19.67  89.98 112.21  89.77 pr:   1478.62, r:    2957.24
UM TTTSOLUTION  4:  18 85(sub) 90(all), mI(27, 2)   20.33    7.98   26.21  90.11 112.39  90.04 pr:   1964.61, r:    3929.22
UM TTTSOLUTION  5:  19 84(sub) 90(all), aP(31, 0)   13.66   17.13   19.80  81.66  72.12  89.81 pr:   4356.67, r:    4356.67
UM TTTSOLUTION  6:  20 85(sub) 88(all), aP(44, 0)   10.32   10.92   21.98  94.64  92.03  93.17 pr:   2463.54, r:    2463.54
UM TTTSOLUTION  7:  21 86(sub) 88(all), aP(44, 0)   10.92   15.74   18.83  93.73 102.22 109.13 pr:   2957.24, r:    2957.24
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.28    93.82    89.54 prim:    483.99, red:     967.98
UM TTTSOLUTION  1:  22 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.28  93.82  89.54 pr:    483.99, r:     967.98
UM TTTSOLUTION  2:  23 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.55  89.89 105.91  90.11 pr:    982.30, r:    1964.61
UM TTTSOLUTION  3:  24 86(sub) 90(all), mC(27, 2)   20.37    7.97   19.67  89.98 112.21  89.77 pr:   1478.62, r:    2957.24
UM TTTSOLUTION  4:  25 85(sub) 90(all), mI(27, 2)   20.33    7.98   26.21  90.11 112.39  90.04 pr:   1964.61, r:    3929.22
UM TTTSOLUTION  5:  26 88(sub) 90(all), aP(31, 0)   10.45   17.14   19.80  81.70  82.25  76.15 pr:   3388.36, r:    3388.36
UM TTTSOLUTION  6:  27 84(sub) 90(all), aP(31, 0)   13.66   17.13   19.80  81.66  72.12  89.81 pr:   4356.67, r:    4356.67
UM TTTSOLUTION  7:  28 85(sub) 88(all), aP(44, 0)   10.32   10.92   21.98  94.64  92.03  93.17 pr:   2463.54, r:    2463.54
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.28    93.82    89.54 prim:    483.99, red:     967.98
Make subset: 0.00000
Make T-vectors: 0.00288
Make unit cell: 0.06799
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000004    0.000011    0.000002 )
       0.002387    0.002700    0.000297   (  0.000005    0.000015    0.000003 )
      -0.001963    0.002099    0.001605   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.546(15)   7.89(2)  10.45(2)       
      111.3(2)    104.49(18) 90.5(2)  
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000002    0.000009    0.000004 )
       0.002387    0.002700    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002099    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.546(15)   7.89(2)  10.45(2)       
      111.3(2)    104.49(18) 90.5(2)  
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000002    0.000009    0.000004 )
       0.002387    0.002700    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002099    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.546(15)   7.89(2)  10.45(2)       
      111.3(2)    104.49(18) 90.5(2)  
      V = 484(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002515   -0.000327    0.002124   (  0.000002    0.000009    0.000004 )
       0.002387    0.002700    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002099    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.546(15)   7.89(2)  10.45(2)       
      111.3(2)    104.49(18) 90.5(2)  
      V = 484(2) 
   No constraint
   UB - matrix:
       0.001453    0.001389   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002551   -0.000148   (  0.000005    0.000013    0.000002 )
      -0.002765   -0.001297   -0.000802   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001453    0.001389   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002239   -0.002551   -0.000148   (  0.000005    0.000013    0.000002 )
      -0.002765   -0.001297   -0.000802   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.546(17)  7.89(2)  18.78(4)       
      89.3(2)    93.82(19) 89.5(2)  
      V = 968(4) 
    unit cell:
       6.454(6)  8.10(8)  18.55(2)       
      90.0      93.76(11) 90.0     
      V = 968(10) 
   No constraint
   UB - matrix:
       0.001450    0.001407   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002560   -0.000148   (  0.000005    0.000014    0.000002 )
      -0.002781   -0.001257   -0.000809   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001450    0.001407   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002560   -0.000148   (  0.000005    0.000014    0.000002 )
      -0.002781   -0.001257   -0.000809   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 71 obs out of 71 (total:71,skipped:0) (100.00%)
    unit cell:
       6.53(2)  7.90(3) 18.72(5)       
      88.7(3)  94.1(3)  89.2(3)  
      V = 962(5) 
    unit cell:
       6.67(4)  7.6(4) 19.0(2)       
      86(3)    95.1(9) 87(2)   
      V = 962(40) 
   No constraint
   UB - matrix:
       0.001450    0.001407   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002560   -0.000148   (  0.000005    0.000014    0.000002 )
      -0.002781   -0.001257   -0.000809   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001450    0.001407   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002560   -0.000148   (  0.000005    0.000014    0.000002 )
      -0.002781   -0.001257   -0.000809   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 71 obs out of 71 (total:71,skipped:0) (100.00%)
    unit cell:
       6.53(2)  7.90(3) 18.72(5)       
      88.7(3)  94.1(3)  89.2(3)  
      V = 962(5) 
    unit cell:
       6.67(4)  7.6(4) 19.0(2)       
      86(3)    95.1(9) 87(2)   
      V = 962(40) 
   No constraint
   UB - matrix:
       0.001450    0.001407   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002560   -0.000148   (  0.000005    0.000014    0.000002 )
      -0.002781   -0.001257   -0.000809   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001450    0.001407   -0.001064   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002560   -0.000148   (  0.000005    0.000014    0.000002 )
      -0.002781   -0.001257   -0.000809   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 71 obs out of 71 (total:71,skipped:0) (100.00%)
    unit cell:
       6.53(2)  7.90(3) 18.72(5)       
      88.7(3)  94.1(3)  89.2(3)  
      V = 962(5) 
    unit cell:
       6.67(4)  7.6(4) 19.0(2)       
      86(3)    95.1(9) 87(2)   
      V = 962(40) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:38 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:38 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 344 peaks in the peak location table
344 peak locations are merged to 73 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 73 unindexed peaks to the CrysAlis peak table (73 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
90 peak differences on 41 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742258!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   2 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   3 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:   4 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:   5 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:   6 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:   7 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   8 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   9 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  10 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  11 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  12 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  13 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  14 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  15 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  16 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  17 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  18 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  19 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  20 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  21 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  22 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  23 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  24 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
Make subset: 0.00000
Make T-vectors: 0.00489
Make unit cell: 0.07460
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000329    0.002125   (  0.000004    0.000011    0.000002 )
       0.002387    0.002699    0.000297   (  0.000005    0.000014    0.000002 )
      -0.001963    0.002098    0.001605   (  0.000008    0.000023    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
   No constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.547(17)  7.89(2)  18.78(4)       
      89.2(2)    93.83(19) 89.6(2)  
      V = 968(4) 
    unit cell:
       6.443(6)  8.13(8)  18.52(2)       
      90.0      93.81(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001452    0.001402   -0.001064   (  0.000004    0.000010    0.000002 )
       0.002237   -0.002557   -0.000148   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001272   -0.000807   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001402   -0.001064   (  0.000004    0.000010    0.000002 )
       0.002237   -0.002557   -0.000148   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001272   -0.000807   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.89(3) 18.74(5)       
      88.9(2)  94.0(2)  89.4(3)  
      V = 964(5) 
    unit cell:
       6.70(4)  7.6(4) 19.1(2)       
      85(3)    95.1(9) 87(2)   
      V = 964(40) 
   No constraint
   UB - matrix:
       0.001452    0.001402   -0.001064   (  0.000004    0.000010    0.000002 )
       0.002237   -0.002557   -0.000148   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001272   -0.000807   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001402   -0.001064   (  0.000004    0.000010    0.000002 )
       0.002237   -0.002557   -0.000148   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001272   -0.000807   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.89(3) 18.74(5)       
      88.9(2)  94.0(2)  89.4(3)  
      V = 964(5) 
    unit cell:
       6.70(4)  7.6(4) 19.1(2)       
      85(3)    95.1(9) 87(2)   
      V = 964(40) 
   No constraint
   UB - matrix:
       0.001452    0.001402   -0.001064   (  0.000004    0.000010    0.000002 )
       0.002237   -0.002557   -0.000148   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001272   -0.000807   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001402   -0.001064   (  0.000004    0.000010    0.000002 )
       0.002237   -0.002557   -0.000148   (  0.000004    0.000013    0.000002 )
      -0.002776   -0.001272   -0.000807   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000012   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 73 obs out of 73 (total:73,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.89(3) 18.74(5)       
      88.9(2)  94.0(2)  89.4(3)  
      V = 964(5) 
    unit cell:
       6.70(4)  7.6(4) 19.1(2)       
      85(3)    95.1(9) 87(2)   
      V = 964(40) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:39 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:39 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 352 peaks in the peak location table
352 peak locations are merged to 75 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 75 unindexed peaks to the CrysAlis peak table (75 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
90 peak differences on 43 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742259!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   2 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   3 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:   4 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:   5 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:   6 83(sub) 88(all), aP(31, 0)   10.93   17.27   18.76  82.73  86.88  78.09 pr:   3434.05, r:    3434.05
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:   7 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   8 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   9 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  10 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  11 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  12 83(sub) 88(all), aP(31, 0)   10.93   17.27   18.76  82.73  86.88  78.09 pr:   3434.05, r:    3434.05
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  13 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  14 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  15 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  16 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  17 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  18 83(sub) 88(all), aP(31, 0)   10.93   17.27   18.76  82.73  86.88  78.09 pr:   3434.05, r:    3434.05
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  19 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  20 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  21 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  22 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  23 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  24 83(sub) 88(all), aP(31, 0)   10.93   17.27   18.76  82.73  86.88  78.09 pr:   3434.05, r:    3434.05
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
Make subset: 0.00000
Make T-vectors: 0.00289
Make unit cell: 0.05633
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000329    0.002125   (  0.000004    0.000010    0.000002 )
       0.002387    0.002699    0.000297   (  0.000004    0.000013    0.000002 )
      -0.001963    0.002098    0.001605   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
   No constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.547(17)  7.89(2)  18.78(4)       
      89.2(2)    93.83(19) 89.6(2)  
      V = 968(4) 
    unit cell:
       6.443(6)  8.13(8)  18.52(2)       
      90.0      93.81(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001452    0.001400   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000805   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001400   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000805   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.89(2) 18.75(5)       
      89.0(2)  94.0(2)  89.5(3)  
      V = 966(5) 
    unit cell:
       6.67(4)  7.7(4) 19.05(19)       
      86(2)    94.9(9) 87(2)     
      V = 966(40) 
   No constraint
   UB - matrix:
       0.001452    0.001400   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000805   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001400   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000805   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.89(2) 18.75(5)       
      89.0(2)  94.0(2)  89.5(3)  
      V = 966(5) 
    unit cell:
       6.67(4)  7.7(4) 19.05(19)       
      86(2)    94.9(9) 87(2)     
      V = 966(40) 
   No constraint
   UB - matrix:
       0.001452    0.001400   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000805   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001400   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000805   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.89(2) 18.75(5)       
      89.0(2)  94.0(2)  89.5(3)  
      V = 966(5) 
    unit cell:
       6.67(4)  7.7(4) 19.05(19)       
      86(2)    94.9(9) 87(2)     
      V = 966(40) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:39 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:39 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 360 peaks in the peak location table
360 peak locations are merged to 78 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 78 unindexed peaks to the CrysAlis peak table (78 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
92 peak differences on 45 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742259!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 89(sub) 92(all), mI(41, 2)    6.56    8.00   18.81  89.77  93.64  90.04 pr:    491.94, r:     983.89
UM TTTSOLUTION  2:   2 90(sub) 92(all), aP(31, 0)   10.36   10.37   10.54  63.04  82.42  78.48 pr:    987.33, r:     987.33
UM TTTSOLUTION  3:   3 88(sub) 92(all), aP(31, 0)   10.34   10.53   15.35  88.77  82.02  63.11 pr:   1475.98, r:    1475.98
UM TTTSOLUTION  4:   4 85(sub) 92(all), aP(44, 0)   10.56   13.11   15.74 104.31 100.32 104.81 pr:   1972.76, r:    1972.76
UM TTTSOLUTION  5:   5 82(sub) 90(all), aP(31, 0)   10.53   14.60   17.22  88.99  75.58  73.21 pr:   2451.29, r:    2451.29
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.56     8.00    18.81    89.77    93.64    90.04 prim:    491.94, red:     983.89
UM TTTSOLUTION  1:   6 89(sub) 92(all), mI(41, 2)    6.56    8.00   18.81  89.77  93.64  90.04 pr:    491.94, r:     983.89
UM TTTSOLUTION  2:   7 87(sub) 92(all), mI(39, 2)   13.11    8.00   19.54  89.93 105.95  89.95 pr:    985.62, r:    1971.24
UM TTTSOLUTION  3:   8 88(sub) 92(all), aP(31, 0)   10.34   10.53   15.35  88.77  82.02  63.11 pr:   1475.98, r:    1475.98
UM TTTSOLUTION  4:   9 85(sub) 92(all), aP(44, 0)   10.56   13.11   15.74 104.31 100.32 104.81 pr:   1972.76, r:    1972.76
UM TTTSOLUTION  5:  10 82(sub) 90(all), aP(31, 0)   10.53   14.60   17.22  88.99  75.58  73.21 pr:   2451.29, r:    2451.29
UM TTTSOLUTION  6:  11 85(sub) 90(all), aP(31, 0)   10.90   15.50   18.79  73.52  78.01  79.79 pr:   2953.19, r:    2953.19
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.56     8.00    18.81    89.77    93.64    90.04 prim:    491.94, red:     983.89
UM TTTSOLUTION  1:  12 89(sub) 92(all), mI(41, 2)    6.56    8.00   18.81  89.77  93.64  90.04 pr:    491.94, r:     983.89
UM TTTSOLUTION  2:  13 87(sub) 92(all), mI(39, 2)   13.11    8.00   19.54  89.93 105.95  89.95 pr:    985.62, r:    1971.24
UM TTTSOLUTION  3:  14 87(sub) 92(all), mI(27, 2)   19.67    8.00   18.83  90.09  93.61  89.95 pr:   1478.43, r:    2956.86
UM TTTSOLUTION  4:  15 85(sub) 92(all), aP(44, 0)   10.56   13.11   15.74 104.31 100.32 104.81 pr:   1972.76, r:    1972.76
UM TTTSOLUTION  5:  16 82(sub) 90(all), aP(31, 0)   10.53   14.60   17.22  88.99  75.58  73.21 pr:   2451.29, r:    2451.29
UM TTTSOLUTION  6:  17 85(sub) 90(all), aP(31, 0)   10.90   15.50   18.79  73.52  78.01  79.79 pr:   2953.19, r:    2953.19
UM TTTSOLUTION  7:  18 86(sub) 90(all), aP(44, 0)   14.58   15.75   17.79 109.13  98.69 110.59 pr:   3446.03, r:    3446.03
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.56     8.00    18.81    89.77    93.64    90.04 prim:    491.94, red:     983.89
UM TTTSOLUTION  1:  19 89(sub) 92(all), mI(41, 2)    6.56    8.00   18.81  89.77  93.64  90.04 pr:    491.94, r:     983.89
UM TTTSOLUTION  2:  20 87(sub) 92(all), mI(39, 2)   13.11    8.00   19.54  89.93 105.95  89.95 pr:    985.62, r:    1971.24
UM TTTSOLUTION  3:  21 87(sub) 92(all), mI(27, 2)   19.67    8.00   18.83  90.09  93.61  89.95 pr:   1478.43, r:    2956.86
UM TTTSOLUTION  4:  22 85(sub) 92(all), aP(44, 0)   10.56   13.11   15.74 104.31 100.32 104.81 pr:   1972.76, r:    1972.76
UM TTTSOLUTION  5:  23 82(sub) 90(all), aP(31, 0)   10.53   14.60   17.22  88.99  75.58  73.21 pr:   2451.29, r:    2451.29
UM TTTSOLUTION  6:  24 85(sub) 90(all), aP(31, 0)   10.90   15.50   18.79  73.52  78.01  79.79 pr:   2953.19, r:    2953.19
UM TTTSOLUTION  7:  25 86(sub) 90(all), aP(44, 0)   14.58   15.75   17.79 109.13  98.69 110.59 pr:   3446.03, r:    3446.03
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.56     8.00    18.81    89.77    93.64    90.04 prim:    491.94, red:     983.89
Make subset: 0.00000
Make T-vectors: 0.00312
Make unit cell: 0.07208
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002517    0.000313    0.002116   (  0.000003    0.000010    0.000002 )
      -0.002380   -0.002667    0.000315   (  0.000004    0.000012    0.000002 )
       0.001963   -0.002098    0.001605   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.550(14)  7.92(2)  10.46(2)        
      68.5(2)    75.42(18) 90.28(19) 
      V = 486(2) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002515    0.000326    0.002123   (  0.000002    0.000009    0.000004 )
      -0.002384   -0.002689    0.000302   (  0.000002    0.000011    0.000005 )
       0.001963   -0.002097    0.001606   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.550(14)  7.92(2)  10.46(2)        
      68.5(2)    75.42(18) 90.28(19) 
      V = 486(2) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002515    0.000326    0.002123   (  0.000002    0.000009    0.000004 )
      -0.002384   -0.002689    0.000302   (  0.000002    0.000011    0.000005 )
       0.001963   -0.002097    0.001606   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.550(14)  7.92(2)  10.46(2)        
      68.5(2)    75.42(18) 90.28(19) 
      V = 486(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002515    0.000326    0.002123   (  0.000002    0.000009    0.000004 )
      -0.002384   -0.002689    0.000302   (  0.000002    0.000011    0.000005 )
       0.001963   -0.002097    0.001606   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.550(14)  7.92(2)  10.46(2)        
      68.5(2)    75.42(18) 90.28(19) 
      V = 486(2) 
   No constraint
   UB - matrix:
       0.001453    0.001388   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002233   -0.002538   -0.000151   (  0.000004    0.000013    0.000002 )
      -0.002766   -0.001294   -0.000803   (  0.000004    0.000013    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001453    0.001388   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002233   -0.002538   -0.000151   (  0.000004    0.000013    0.000002 )
      -0.002766   -0.001294   -0.000803   (  0.000004    0.000013    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
    unit cell:
       6.550(17)  7.92(2)  18.78(4)       
      89.3(2)    93.79(18) 89.7(2)  
      V = 972(4) 
    unit cell:
       6.496(5)  8.03(7) 18.68(2)       
      90.0      93.61(9) 90.0     
      V = 972(8) 
   No constraint
   UB - matrix:
       0.001453    0.001397   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002234   -0.002550   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000806   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001453    0.001397   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002234   -0.002550   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000806   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.75(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 967(5) 
    unit cell:
       6.475(5)  8.04(8)  18.61(4)       
      90.0      93.75(12) 90.0     
      V = 967(10) 
   No constraint
   UB - matrix:
       0.001453    0.001397   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002234   -0.002550   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000806   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001453    0.001397   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002234   -0.002550   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000806   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.75(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 967(5) 
    unit cell:
       6.475(5)  8.04(8)  18.61(4)       
      90.0      93.75(12) 90.0     
      V = 967(10) 
   No constraint
   UB - matrix:
       0.001453    0.001397   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002234   -0.002550   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000806   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001453    0.001397   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002234   -0.002550   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001281   -0.000806   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.75(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 967(5) 
    unit cell:
       6.475(5)  8.04(8)  18.61(4)       
      90.0      93.75(12) 90.0     
      V = 967(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:40 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:40 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 368 peaks in the peak location table
368 peak locations are merged to 79 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 79 unindexed peaks to the CrysAlis peak table (79 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
90 peak differences on 47 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742260!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   2 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   3 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:   4 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:   5 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:   6 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:   7 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   8 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   9 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  10 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  11 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  12 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  13 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  14 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  15 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  16 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  17 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  18 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  19 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  20 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  21 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  22 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  23 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  24 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
Make subset: 0.00000
Make T-vectors: 0.00271
Make unit cell: 0.05244
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000329    0.002125   (  0.000003    0.000010    0.000002 )
       0.002387    0.002699    0.000297   (  0.000004    0.000012    0.000002 )
      -0.001963    0.002098    0.001605   (  0.000007    0.000021    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
   No constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.547(17)  7.89(2)  18.78(4)       
      89.2(2)    93.83(19) 89.6(2)  
      V = 968(4) 
    unit cell:
       6.443(6)  8.13(8)  18.52(2)       
      90.0      93.81(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001454    0.001397   -0.001063   (  0.000003    0.000009    0.000002 )
       0.002234   -0.002551   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001454    0.001397   -0.001063   (  0.000003    0.000009    0.000002 )
       0.002234   -0.002551   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.75(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 967(5) 
    unit cell:
       6.475(5)  8.04(8)  18.61(3)       
      90.0      93.75(12) 90.0     
      V = 967(10) 
   No constraint
   UB - matrix:
       0.001454    0.001397   -0.001063   (  0.000003    0.000009    0.000002 )
       0.002234   -0.002551   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001454    0.001397   -0.001063   (  0.000003    0.000009    0.000002 )
       0.002234   -0.002551   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.75(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 967(5) 
    unit cell:
       6.475(5)  8.04(8)  18.61(3)       
      90.0      93.75(12) 90.0     
      V = 967(10) 
   No constraint
   UB - matrix:
       0.001454    0.001397   -0.001063   (  0.000003    0.000009    0.000002 )
       0.002234   -0.002551   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001454    0.001397   -0.001063   (  0.000003    0.000009    0.000002 )
       0.002234   -0.002551   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.75(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 967(5) 
    unit cell:
       6.475(5)  8.04(8)  18.61(3)       
      90.0      93.75(12) 90.0     
      V = 967(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:40 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:40 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 373 peaks in the peak location table
373 peak locations are merged to 79 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 79 unindexed peaks to the CrysAlis peak table (79 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
90 peak differences on 47 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742260!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   2 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   3 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:   4 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:   5 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:   6 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:   7 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:   8 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:   9 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  10 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  11 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  12 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  13 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  14 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  15 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  16 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  17 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  18 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
UM TTTSOLUTION  1:  19 87(sub) 90(all), mI(41, 2)    6.55    7.89   18.78  89.23  93.83  89.55 pr:    484.07, r:     968.15
UM TTTSOLUTION  2:  20 85(sub) 90(all), mI(39, 2)   13.10    7.98   19.54  89.85 105.91  90.10 pr:    982.48, r:    1964.95
UM TTTSOLUTION  3:  21 86(sub) 88(all), aP(31, 0)    6.55   10.56   22.15  86.32  83.16  75.30 pr:   1471.25, r:    1471.25
UM TTTSOLUTION  4:  22 86(sub) 88(all), aP(44, 0)   10.56   13.10   15.66 104.42 100.32 104.70 pr:   1961.67, r:    1961.67
UM TTTSOLUTION  5:  23 83(sub) 88(all), aP(31, 0)   10.56   15.34   15.69  79.32  79.58  88.86 pr:   2457.99, r:    2457.99
UM TTTSOLUTION  6:  24 83(sub) 88(all), aP(31, 0)   10.92   17.26   18.80  82.88  86.84  78.18 pr:   3441.19, r:    3441.19
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mI(41, 2):     6.55     7.89    18.78    89.23    93.83    89.55 prim:    484.07, red:     968.15
Make subset: 0.00000
Make T-vectors: 0.00264
Make unit cell: 0.04838
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000329    0.002125   (  0.000003    0.000009    0.000002 )
       0.002387    0.002699    0.000297   (  0.000004    0.000012    0.000002 )
      -0.001963    0.002098    0.001605   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.002514   -0.000328    0.002125   (  0.000002    0.000009    0.000004 )
       0.002387    0.002698    0.000297   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002098    0.001605   (  0.000003    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.547(15)   7.89(2)  10.45(2)        
      111.3(2)    104.49(18) 90.45(19) 
      V = 484(2) 
   No constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001452    0.001391   -0.001062   (  0.000004    0.000011    0.000002 )
       0.002238   -0.002550   -0.000149   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001295   -0.000803   (  0.000005    0.000014    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.547(17)  7.89(2)  18.78(4)       
      89.2(2)    93.83(19) 89.6(2)  
      V = 968(4) 
    unit cell:
       6.443(6)  8.13(8)  18.52(2)       
      90.0      93.81(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001454    0.001396   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001454    0.001396   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.76(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 966(5) 
    unit cell:
       6.472(5)  8.04(8)  18.60(3)       
      90.0      93.76(12) 90.0     
      V = 966(10) 
   No constraint
   UB - matrix:
       0.001454    0.001396   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001454    0.001396   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.76(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 966(5) 
    unit cell:
       6.472(5)  8.04(8)  18.60(3)       
      90.0      93.76(12) 90.0     
      V = 966(10) 
   No constraint
   UB - matrix:
       0.001454    0.001396   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001454    0.001396   -0.001063   (  0.000003    0.000010    0.000002 )
       0.002236   -0.002553   -0.000149   (  0.000004    0.000012    0.000002 )
      -0.002773   -0.001282   -0.000806   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.90(2) 18.76(5)       
      89.1(2)  93.9(2)  89.5(3)  
      V = 966(5) 
    unit cell:
       6.472(5)  8.04(8)  18.60(3)       
      90.0      93.76(12) 90.0     
      V = 966(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:41 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:41 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 379 peaks in the peak location table
379 peak locations are merged to 82 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 82 unindexed peaks to the CrysAlis peak table (82 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
92 peak differences on 49 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742261!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 89(sub) 92(all), mI(41, 2)    6.55    7.92   18.79  89.38  93.79  89.65 pr:    485.96, r:     971.92
UM TTTSOLUTION  2:   2 81(sub) 92(all), mC(27, 2)   19.52    7.98   26.21  90.06 105.91  89.68 pr:   1962.14, r:    3924.28
UM TTTSOLUTION  3:   3 90(sub) 92(all), aP(31, 0)   10.24   10.32   10.46  82.90  63.70  79.05 pr:    972.46, r:     972.46
UM TTTSOLUTION  4:   4 82(sub) 92(all), aP(44, 0)   10.32   10.52   25.33  92.21  90.32 116.76 pr:   2452.94, r:    2452.94
UM TTTSOLUTION  5:   5 80(sub) 92(all), aP(44, 0)   10.52   15.73   27.40  90.74  97.71 100.62 pr:   4413.34, r:    4413.34
UM TTTSOLUTION  6:   6 78(sub) 90(all), aP(44, 0)   10.50   22.38   27.40  95.43  97.74  90.02 pr:   6353.40, r:    6353.40
UM TTTSOLUTION  7:   7 82(sub) 88(all), mC(39, 2)   26.34    7.98   33.23  89.95 100.06  89.85 pr:   3439.93, r:    6879.86
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.55     7.92    18.79    89.38    93.79    89.65 prim:    485.96, red:     971.92
UM TTTSOLUTION  1:   8 89(sub) 92(all), mI(41, 2)    6.55    7.92   18.79  89.38  93.79  89.65 pr:    485.96, r:     971.92
UM TTTSOLUTION  2:   9 87(sub) 92(all), mI(39, 2)   13.11    8.00   19.55  89.99 105.93  89.99 pr:    986.24, r:    1972.47
UM TTTSOLUTION  3:  10 81(sub) 92(all), mC(27, 2)   19.52    7.98   26.21  90.06 105.91  89.68 pr:   1962.14, r:    3924.28
UM TTTSOLUTION  4:  11 88(sub) 92(all), aP(31, 0)   10.34   10.55   14.60  73.27  76.12  82.48 pr:   1476.77, r:    1476.77
UM TTTSOLUTION  5:  12 82(sub) 92(all), aP(44, 0)   10.32   10.52   25.33  92.21  90.32 116.76 pr:   2452.94, r:    2452.94
UM TTTSOLUTION  6:  13 80(sub) 92(all), aP(44, 0)   10.52   15.73   27.40  90.74  97.71 100.62 pr:   4413.34, r:    4413.34
UM TTTSOLUTION  7:  14 87(sub) 90(all), aP(31, 0)   10.93   13.77   20.69  78.46  86.60  75.92 pr:   2958.71, r:    2958.71
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.55     7.92    18.79    89.38    93.79    89.65 prim:    485.96, red:     971.92
UM TTTSOLUTION  1:  15 89(sub) 92(all), mI(41, 2)    6.55    7.92   18.79  89.38  93.79  89.65 pr:    485.96, r:     971.92
UM TTTSOLUTION  2:  16 87(sub) 92(all), mI(39, 2)   13.11    8.00   19.55  89.99 105.93  89.99 pr:    986.24, r:    1972.47
UM TTTSOLUTION  3:  17 87(sub) 92(all), mI(27, 2)   19.64    7.92   18.80  90.53  93.78  90.36 pr:   1458.95, r:    2917.90
UM TTTSOLUTION  4:  18 90(sub) 92(all), mI(27, 2)   19.48    7.92   26.19  89.64 105.80  90.72 pr:   1944.06, r:    3888.11
UM TTTSOLUTION  5:  19 82(sub) 92(all), aP(44, 0)   10.32   10.52   25.33  92.21  90.32 116.76 pr:   2452.94, r:    2452.94
UM TTTSOLUTION  6:  20 80(sub) 92(all), aP(44, 0)   10.52   15.73   27.40  90.74  97.71 100.62 pr:   4413.34, r:    4413.34
UM TTTSOLUTION  7:  21 87(sub) 90(all), aP(31, 0)   10.93   13.77   20.69  78.46  86.60  75.92 pr:   2958.71, r:    2958.71
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.55     7.92    18.79    89.38    93.79    89.65 prim:    485.96, red:     971.92
UM TTTSOLUTION  1:  22 89(sub) 92(all), mI(41, 2)    6.55    7.92   18.79  89.38  93.79  89.65 pr:    485.96, r:     971.92
UM TTTSOLUTION  2:  23 87(sub) 92(all), mI(39, 2)   13.11    8.00   19.55  89.99 105.93  89.99 pr:    986.24, r:    1972.47
UM TTTSOLUTION  3:  24 87(sub) 92(all), mI(27, 2)   19.64    7.92   18.80  90.53  93.78  90.36 pr:   1458.95, r:    2917.90
UM TTTSOLUTION  4:  25 90(sub) 92(all), mI(27, 2)   19.48    7.92   26.19  89.64 105.80  90.72 pr:   1944.06, r:    3888.11
UM TTTSOLUTION  5:  26 82(sub) 92(all), aP(44, 0)   10.32   10.52   25.33  92.21  90.32 116.76 pr:   2452.94, r:    2452.94
UM TTTSOLUTION  6:  27 80(sub) 92(all), aP(44, 0)   10.52   15.73   27.40  90.74  97.71 100.62 pr:   4413.34, r:    4413.34
UM TTTSOLUTION  7:  28 87(sub) 90(all), aP(31, 0)   10.93   13.77   20.69  78.46  86.60  75.92 pr:   2958.71, r:    2958.71
Peak table: 92(sub) 92(all)
Best cell:    89 indexed, Niggli mI(41, 2):     6.55     7.92    18.79    89.38    93.79    89.65 prim:    485.96, red:     971.92
Make subset: 0.00000
Make T-vectors: 0.00249
Make unit cell: 0.06892
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.002516   -0.000323    0.002122   (  0.000003    0.000010    0.000002 )
       0.002385    0.002692    0.000301   (  0.000004    0.000012    0.000002 )
      -0.001963    0.002097    0.001606   (  0.000007    0.000020    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.548(15)   7.92(2)  10.47(2)        
      111.5(2)    104.53(18) 90.36(19) 
      V = 486(2) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.002516   -0.000323    0.002122   (  0.000002    0.000009    0.000004 )
       0.002385    0.002691    0.000301   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002097    0.001606   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.548(15)   7.92(2)  10.47(2)        
      111.5(2)    104.53(18) 90.36(19) 
      V = 486(2) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.002516   -0.000323    0.002122   (  0.000002    0.000009    0.000004 )
       0.002385    0.002691    0.000301   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002097    0.001606   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.548(15)   7.92(2)  10.47(2)        
      111.5(2)    104.53(18) 90.36(19) 
      V = 486(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.002516   -0.000323    0.002122   (  0.000002    0.000009    0.000004 )
       0.002385    0.002691    0.000301   (  0.000003    0.000011    0.000005 )
      -0.001963    0.002097    0.001606   (  0.000002    0.000011    0.000005 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.548(15)   7.92(2)  10.47(2)        
      111.5(2)    104.53(18) 90.36(19) 
      V = 486(2) 
   No constraint
   UB - matrix:
       0.001455    0.001384   -0.001061   (  0.000004    0.000011    0.000002 )
       0.002234   -0.002541   -0.000150   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001294   -0.000803   (  0.000005    0.000013    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001455    0.001384   -0.001061   (  0.000004    0.000011    0.000002 )
       0.002234   -0.002541   -0.000150   (  0.000005    0.000013    0.000002 )
      -0.002766   -0.001294   -0.000803   (  0.000005    0.000013    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
    unit cell:
       6.548(17)  7.92(2)  18.79(4)       
      89.4(2)    93.80(19) 89.6(2)  
      V = 972(4) 
    unit cell:
       6.462(5)  8.12(7)  18.58(2)       
      90.0      93.76(10) 90.0     
      V = 972(9) 
   No constraint
   UB - matrix:
       0.001455    0.001396   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002548   -0.000150   (  0.000004    0.000012    0.000002 )
      -0.002774   -0.001277   -0.000806   (  0.000006    0.000019    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001455    0.001396   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002548   -0.000150   (  0.000004    0.000012    0.000002 )
      -0.002774   -0.001277   -0.000806   (  0.000006    0.000019    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.91(2) 18.75(4)       
      89.1(2)  94.0(2)  89.5(2)  
      V = 968(4) 
    unit cell:
       6.476(5)  8.05(8)  18.61(3)       
      90.0      93.76(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001455    0.001396   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002548   -0.000150   (  0.000004    0.000012    0.000002 )
      -0.002774   -0.001277   -0.000806   (  0.000006    0.000019    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001455    0.001396   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002548   -0.000150   (  0.000004    0.000012    0.000002 )
      -0.002774   -0.001277   -0.000806   (  0.000006    0.000019    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.91(2) 18.75(4)       
      89.1(2)  94.0(2)  89.5(2)  
      V = 968(4) 
    unit cell:
       6.476(5)  8.05(8)  18.61(3)       
      90.0      93.76(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001455    0.001396   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002548   -0.000150   (  0.000004    0.000012    0.000002 )
      -0.002774   -0.001277   -0.000806   (  0.000006    0.000019    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001455    0.001396   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002548   -0.000150   (  0.000004    0.000012    0.000002 )
      -0.002774   -0.001277   -0.000806   (  0.000006    0.000019    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.91(2) 18.75(4)       
      89.1(2)  94.0(2)  89.5(2)  
      V = 968(4) 
    unit cell:
       6.476(5)  8.05(8)  18.61(3)       
      90.0      93.76(11) 90.0     
      V = 968(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:41 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:41 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 388 peaks in the peak location table
388 peak locations are merged to 85 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 85 unindexed peaks to the CrysAlis peak table (85 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
98 peak differences on 50 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742261!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 94(sub) 98(all), mI(41, 2)    6.55    7.96   18.79  89.49  93.75  89.84 pr:    488.95, r:     977.90
UM TTTSOLUTION  2:   2 94(sub) 98(all), mC(39, 2)   19.49    7.96   13.10  90.16 105.85  89.45 pr:    977.90, r:    1955.79
UM TTTSOLUTION  3:   3 93(sub) 98(all), mI(27, 2)   20.31    8.08   26.26  90.47 112.41  89.77 pr:   1990.95, r:    3981.91
UM TTTSOLUTION  4:   4 94(sub) 96(all), mI(25, 2)    6.56   24.12   18.84  89.85  93.57  89.87 pr:   1487.47, r:    2974.95
UM TTTSOLUTION  5:   5 94(sub) 96(all), mI(25, 2)   13.13   24.25   19.55  90.22 106.03  89.52 pr:   2992.06, r:    5984.13
UM TTTSOLUTION  6:   6 94(sub) 96(all), aP(31, 0)   10.56   14.57   17.47  88.87  74.99  73.39 pr:   2484.64, r:    2484.64
UM TTTSOLUTION  7:   7 91(sub) 96(all), aP(31, 0)   17.41   17.97   20.29  73.62  82.03  64.22 pr:   5483.41, r:    5483.41
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(41, 2):     6.55     7.96    18.79    89.49    93.75    89.84 prim:    488.95, red:     977.90
UM TTTSOLUTION  1:   8 94(sub) 98(all), mI(41, 2)    6.55    7.96   18.79  89.49  93.75  89.84 pr:    488.95, r:     977.90
UM TTTSOLUTION  2:   9 94(sub) 98(all), mC(39, 2)   19.49    7.96   13.10  90.16 105.85  89.45 pr:    977.90, r:    1955.79
UM TTTSOLUTION  3:  10 93(sub) 98(all), mI(27, 2)   20.31    8.08   26.26  90.47 112.41  89.77 pr:   1990.95, r:    3981.91
UM TTTSOLUTION  4:  11 94(sub) 96(all), mI(25, 2)    6.56   24.12   18.84  89.85  93.57  89.87 pr:   1487.47, r:    2974.95
UM TTTSOLUTION  5:  12 94(sub) 96(all), mI(25, 2)   13.13   24.25   19.55  90.22 106.03  89.52 pr:   2992.06, r:    5984.13
UM TTTSOLUTION  6:  13 94(sub) 96(all), aP(31, 0)   10.56   14.57   17.47  88.87  74.99  73.39 pr:   2484.64, r:    2484.64
UM TTTSOLUTION  7:  14 91(sub) 96(all), aP(44, 0)   14.59   15.77   17.89 109.33  98.86 110.44 pr:   3467.42, r:    3467.42
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(41, 2):     6.55     7.96    18.79    89.49    93.75    89.84 prim:    488.95, red:     977.90
UM TTTSOLUTION  1:  15 94(sub) 98(all), mI(41, 2)    6.55    7.96   18.79  89.49  93.75  89.84 pr:    488.95, r:     977.90
UM TTTSOLUTION  2:  16 94(sub) 98(all), mC(39, 2)   19.49    7.96   13.10  90.16 105.85  89.45 pr:    977.90, r:    1955.79
UM TTTSOLUTION  3:  17 93(sub) 98(all), mI(27, 2)   20.31    8.08   26.26  90.47 112.41  89.77 pr:   1990.95, r:    3981.91
UM TTTSOLUTION  4:  18 94(sub) 96(all), mI(25, 2)    6.56   24.12   18.84  89.85  93.57  89.87 pr:   1487.47, r:    2974.95
UM TTTSOLUTION  5:  19 94(sub) 96(all), mI(25, 2)   13.13   24.25   19.55  90.22 106.03  89.52 pr:   2992.06, r:    5984.13
UM TTTSOLUTION  6:  20 91(sub) 96(all), aP(44, 0)   14.59   15.77   17.89 109.33  98.86 110.44 pr:   3467.42, r:    3467.42
UM TTTSOLUTION  7:  21 89(sub) 96(all), aP(44, 0)   10.37   17.89   21.86  91.11  93.53 101.34 pr:   3963.99, r:    3963.99
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(41, 2):     6.55     7.96    18.79    89.49    93.75    89.84 prim:    488.95, red:     977.90
UM TTTSOLUTION  1:  22 94(sub) 98(all), mI(41, 2)    6.55    7.96   18.79  89.49  93.75  89.84 pr:    488.95, r:     977.90
UM TTTSOLUTION  2:  23 94(sub) 98(all), mC(39, 2)   19.49    7.96   13.10  90.16 105.85  89.45 pr:    977.90, r:    1955.79
UM TTTSOLUTION  3:  24 93(sub) 98(all), mI(27, 2)   20.31    8.08   26.26  90.47 112.41  89.77 pr:   1990.95, r:    3981.91
UM TTTSOLUTION  4:  25 94(sub) 96(all), mI(25, 2)    6.56   24.12   18.84  89.85  93.57  89.87 pr:   1487.47, r:    2974.95
UM TTTSOLUTION  5:  26 94(sub) 96(all), mI(25, 2)   13.13   24.25   19.55  90.22 106.03  89.52 pr:   2992.06, r:    5984.13
UM TTTSOLUTION  6:  27 91(sub) 96(all), aP(44, 0)   14.59   15.77   17.89 109.33  98.86 110.44 pr:   3467.42, r:    3467.42
UM TTTSOLUTION  7:  28 89(sub) 96(all), aP(44, 0)   10.37   17.89   21.86  91.11  93.53 101.34 pr:   3963.99, r:    3963.99
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(41, 2):     6.55     7.96    18.79    89.49    93.75    89.84 prim:    488.95, red:     977.90
Make subset: 0.00000
Make T-vectors: 0.00305
Make unit cell: 0.05231
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
       0.002518   -0.000321    0.002120   (  0.000003    0.000009    0.000002 )
       0.002379    0.002679    0.000308   (  0.000004    0.000012    0.000002 )
      -0.001964    0.002091    0.001607   (  0.000006    0.000019    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(14)   7.96(2)  10.489(19)       
      111.7(2)    104.63(17) 90.17(18)  
      V = 489(2) 
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
       0.002518   -0.000321    0.002120   (  0.000002    0.000008    0.000004 )
       0.002379    0.002679    0.000308   (  0.000002    0.000011    0.000005 )
      -0.001964    0.002091    0.001607   (  0.000002    0.000010    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(14)   7.96(2)  10.489(19)       
      111.7(2)    104.63(17) 90.17(18)  
      V = 489(2) 
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
       0.002518   -0.000321    0.002120   (  0.000002    0.000008    0.000004 )
       0.002379    0.002679    0.000308   (  0.000002    0.000011    0.000005 )
      -0.001964    0.002091    0.001607   (  0.000002    0.000010    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(14)   7.96(2)  10.489(19)       
      111.7(2)    104.63(17) 90.17(18)  
      V = 489(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
       0.002518   -0.000321    0.002120   (  0.000002    0.000008    0.000004 )
       0.002379    0.002679    0.000308   (  0.000002    0.000011    0.000005 )
      -0.001964    0.002091    0.001607   (  0.000002    0.000010    0.000004 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(14)   7.96(2)  10.489(19)       
      111.7(2)    104.63(17) 90.17(18)  
      V = 489(2) 
   No constraint
   UB - matrix:
       0.001458    0.001380   -0.001060   (  0.000003    0.000010    0.000002 )
       0.002225   -0.002525   -0.000154   (  0.000004    0.000013    0.000002 )
      -0.002768   -0.001288   -0.000804   (  0.000004    0.000012    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001380   -0.001060   (  0.000003    0.000010    0.000002 )
       0.002225   -0.002525   -0.000154   (  0.000004    0.000013    0.000002 )
      -0.002768   -0.001288   -0.000804   (  0.000004    0.000012    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
    unit cell:
       6.552(16)  7.96(2)  18.79(3)       
      89.48(19)  93.75(17) 89.8(2)  
      V = 978(4) 
    unit cell:
       6.516(3)  8.03(5) 18.734(18)       
      90.0      93.55(6) 90.0       
      V = 978(6) 
   No constraint
   UB - matrix:
       0.001455    0.001395   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002549   -0.000150   (  0.000004    0.000011    0.000002 )
      -0.002773   -0.001279   -0.000806   (  0.000006    0.000019    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001455    0.001395   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002549   -0.000150   (  0.000004    0.000011    0.000002 )
      -0.002773   -0.001279   -0.000806   (  0.000006    0.000019    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.91(2) 18.76(4)       
      89.1(2)  93.9(2)  89.5(2)  
      V = 968(4) 
    unit cell:
       6.485(5)  8.03(8)  18.64(3)       
      90.0      93.73(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001455    0.001395   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002549   -0.000150   (  0.000004    0.000011    0.000002 )
      -0.002773   -0.001279   -0.000806   (  0.000006    0.000019    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001455    0.001395   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002549   -0.000150   (  0.000004    0.000011    0.000002 )
      -0.002773   -0.001279   -0.000806   (  0.000006    0.000019    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.91(2) 18.76(4)       
      89.1(2)  93.9(2)  89.5(2)  
      V = 968(4) 
    unit cell:
       6.485(5)  8.03(8)  18.64(3)       
      90.0      93.73(11) 90.0     
      V = 968(9) 
   No constraint
   UB - matrix:
       0.001455    0.001395   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002549   -0.000150   (  0.000004    0.000011    0.000002 )
      -0.002773   -0.001279   -0.000806   (  0.000006    0.000019    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001455    0.001395   -0.001062   (  0.000003    0.000009    0.000002 )
       0.002233   -0.002549   -0.000150   (  0.000004    0.000011    0.000002 )
      -0.002773   -0.001279   -0.000806   (  0.000006    0.000019    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
       6.54(2)  7.91(2) 18.76(4)       
      89.1(2)  93.9(2)  89.5(2)  
      V = 968(4) 
    unit cell:
       6.485(5)  8.03(8)  18.64(3)       
      90.0      93.73(11) 90.0     
      V = 968(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:42 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:42 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 397 peaks in the peak location table
397 peak locations are merged to 89 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 89 unindexed peaks to the CrysAlis peak table (89 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
122 peak differences on 51 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742262!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 111(sub) 122(all), mI(41, 2)    6.55    8.00   18.83  89.88  93.62  90.11 pr:    492.83, r:     985.65
UM TTTSOLUTION  2:   2 119(sub) 122(all), mI(39, 2)   13.11    7.99   19.55  89.95 105.91  89.81 pr:    984.14, r:    1968.29
UM TTTSOLUTION  3:   3 108(sub) 122(all), mC(39, 2)   19.56    7.98   19.66  89.78 105.90  89.97 pr:   1475.03, r:    2950.06
UM TTTSOLUTION  4:   4 119(sub) 122(all), mI(27, 2)   20.34    7.99   26.21  90.19 112.39  89.83 pr:   1968.29, r:    3936.58
UM TTTSOLUTION  5:   5 112(sub) 122(all), aP(44, 0)   10.35   13.77   18.43 102.62  98.22 101.58 pr:   2461.41, r:    2461.41
Peak table: 122(sub) 122(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.88    93.62    90.11 prim:    492.83, red:     985.65
UM TTTSOLUTION  1:   6 111(sub) 122(all), mI(41, 2)    6.55    8.00   18.83  89.88  93.62  90.11 pr:    492.83, r:     985.65
UM TTTSOLUTION  2:   7 119(sub) 122(all), mI(39, 2)   13.11    7.99   19.55  89.95 105.91  89.81 pr:    984.14, r:    1968.29
UM TTTSOLUTION  3:   8 120(sub) 122(all), mC(27, 2)   20.33    7.98   19.66  90.19 112.40  89.89 pr:   1475.25, r:    2950.51
UM TTTSOLUTION  4:   9 119(sub) 122(all), mI(27, 2)   20.34    7.99   26.21  90.19 112.39  89.83 pr:   1968.29, r:    3936.58
UM TTTSOLUTION  5:  10 112(sub) 122(all), aP(44, 0)   10.35   13.77   18.43 102.62  98.22 101.58 pr:   2461.41, r:    2461.41
Peak table: 122(sub) 122(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.88    93.62    90.11 prim:    492.83, red:     985.65
UM TTTSOLUTION  1:  11 111(sub) 122(all), mI(41, 2)    6.55    8.00   18.83  89.88  93.62  90.11 pr:    492.83, r:     985.65
UM TTTSOLUTION  2:  12 119(sub) 122(all), mI(39, 2)   13.11    7.99   19.55  89.95 105.91  89.81 pr:    984.14, r:    1968.29
UM TTTSOLUTION  3:  13 120(sub) 122(all), mC(27, 2)   20.33    7.98   19.66  90.19 112.40  89.89 pr:   1475.25, r:    2950.51
UM TTTSOLUTION  4:  14 119(sub) 122(all), mI(27, 2)   20.34    7.99   26.21  90.19 112.39  89.83 pr:   1968.29, r:    3936.58
UM TTTSOLUTION  5:  15 112(sub) 122(all), aP(44, 0)   10.35   13.77   18.43 102.62  98.22 101.58 pr:   2461.41, r:    2461.41
Peak table: 122(sub) 122(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.88    93.62    90.11 prim:    492.83, red:     985.65
UM TTTSOLUTION  1:  16 111(sub) 122(all), mI(41, 2)    6.55    8.00   18.83  89.88  93.62  90.11 pr:    492.83, r:     985.65
UM TTTSOLUTION  2:  17 119(sub) 122(all), mI(39, 2)   13.11    7.99   19.55  89.95 105.91  89.81 pr:    984.14, r:    1968.29
UM TTTSOLUTION  3:  18 120(sub) 122(all), mC(27, 2)   20.33    7.98   19.66  90.19 112.40  89.89 pr:   1475.25, r:    2950.51
UM TTTSOLUTION  4:  19 119(sub) 122(all), mI(27, 2)   20.34    7.99   26.21  90.19 112.39  89.83 pr:   1968.29, r:    3936.58
UM TTTSOLUTION  5:  20 112(sub) 122(all), aP(44, 0)   10.35   13.77   18.43 102.62  98.22 101.58 pr:   2461.41, r:    2461.41
Peak table: 122(sub) 122(all)
Best cell:   111 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.88    93.62    90.11 prim:    492.83, red:     985.65
Make subset: 0.00000
Make T-vectors: 0.00374
Make unit cell: 0.04780
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002407   -0.002113   (  0.000003    0.000009    0.000002 )
       0.002379   -0.002359   -0.000312   (  0.000004    0.000011    0.000002 )
      -0.001962   -0.000497   -0.001605   (  0.000006    0.000019    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(13)  7.985(19) 10.557(19)       
      67.77(19)  75.23(16)  89.81(18)  
      V = 492(2) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002409   -0.002113   (  0.000002    0.000011    0.000004 )
       0.002379   -0.002368   -0.000309   (  0.000001    0.000010    0.000004 )
      -0.001962   -0.000498   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(13)  7.985(19) 10.557(19)       
      67.77(19)  75.23(16)  89.81(18)  
      V = 492(2) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002409   -0.002113   (  0.000002    0.000011    0.000004 )
       0.002379   -0.002368   -0.000309   (  0.000001    0.000010    0.000004 )
      -0.001962   -0.000498   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(13)  7.985(19) 10.557(19)       
      67.77(19)  75.23(16)  89.81(18)  
      V = 492(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002409   -0.002113   (  0.000002    0.000011    0.000004 )
       0.002379   -0.002368   -0.000309   (  0.000001    0.000010    0.000004 )
      -0.001962   -0.000498   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.553(13)  7.985(19) 10.557(19)       
      67.77(19)  75.23(16)  89.81(18)  
      V = 492(2) 
   No constraint
   UB - matrix:
       0.001464    0.001352   -0.001057   (  0.000003    0.000009    0.000002 )
       0.002225   -0.002522   -0.000154   (  0.000003    0.000009    0.000002 )
      -0.002764   -0.001300   -0.000802   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001352   -0.001057   (  0.000003    0.000009    0.000002 )
       0.002225   -0.002522   -0.000154   (  0.000003    0.000009    0.000002 )
      -0.002764   -0.001300   -0.000802   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       6.553(11)  7.985(16) 18.83(3)        
      90.05(15)  93.64(14)  89.81(15) 
      V = 984(3) 
    unit cell:
       6.567(2)  7.94(3) 18.886(16)       
      90.0      93.45(4) 90.0       
      V = 984(3) 
   No constraint
   UB - matrix:
       0.001458    0.001383   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001278   -0.000806   (  0.000006    0.000018    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001383   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001278   -0.000806   (  0.000006    0.000018    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 89 obs out of 89 (total:89,skipped:0) (100.00%)
    unit cell:
       6.541(19)  7.93(2) 18.77(4)       
      89.3(2)    93.9(2)  89.5(2)  
      V = 971(4) 
    unit cell:
       6.497(4)  8.02(7)  18.68(3)       
      90.0      93.70(10) 90.0     
      V = 971(8) 
   No constraint
   UB - matrix:
       0.001458    0.001383   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001278   -0.000806   (  0.000006    0.000018    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001383   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001278   -0.000806   (  0.000006    0.000018    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 89 obs out of 89 (total:89,skipped:0) (100.00%)
    unit cell:
       6.541(19)  7.93(2) 18.77(4)       
      89.3(2)    93.9(2)  89.5(2)  
      V = 971(4) 
    unit cell:
       6.497(4)  8.02(7)  18.68(3)       
      90.0      93.70(10) 90.0     
      V = 971(8) 
   No constraint
   UB - matrix:
       0.001458    0.001383   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001278   -0.000806   (  0.000006    0.000018    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001383   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001278   -0.000806   (  0.000006    0.000018    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 89 obs out of 89 (total:89,skipped:0) (100.00%)
    unit cell:
       6.541(19)  7.93(2) 18.77(4)       
      89.3(2)    93.9(2)  89.5(2)  
      V = 971(4) 
    unit cell:
       6.497(4)  8.02(7)  18.68(3)       
      90.0      93.70(10) 90.0     
      V = 971(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:42 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:42 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 405 peaks in the peak location table
405 peak locations are merged to 90 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 90 unindexed peaks to the CrysAlis peak table (90 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
114 peak differences on 52 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742262!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 109(sub) 114(all), mI(41, 2)    6.55    7.99   18.83  90.01  93.68  89.76 pr:    491.70, r:     983.40
UM TTTSOLUTION  2:   2 111(sub) 114(all), mI(39, 2)   13.10    8.00   19.55  89.97 105.88  89.79 pr:    984.89, r:    1969.77
UM TTTSOLUTION  3:   3 108(sub) 114(all), aP(44, 0)   10.92   13.79   15.37 114.73  96.43 104.08 pr:   1978.25, r:    1978.25
UM TTTSOLUTION  4:   4 110(sub) 112(all), aP(31, 0)   10.37   10.56   25.38  87.68  89.95  63.11 pr:   2477.03, r:    2477.03
UM TTTSOLUTION  5:   5 110(sub) 112(all), aP(31, 0)   10.92   15.38   22.00  71.08  85.12  83.58 pr:   3467.85, r:    3467.85
UM TTTSOLUTION  6:   6 108(sub) 110(all), aP(44, 0)   10.56   15.77   25.35 107.00  92.32 100.40 pr:   3951.08, r:    3951.08
UM TTTSOLUTION  7:   7 108(sub) 110(all), aP(31, 0)   15.72   15.77   18.82  75.20  85.96  80.45 pr:   4444.97, r:    4444.97
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.83    90.01    93.68    89.76 prim:    491.70, red:     983.40
UM TTTSOLUTION  1:   8 109(sub) 114(all), mI(41, 2)    6.55    7.99   18.83  90.01  93.68  89.76 pr:    491.70, r:     983.40
UM TTTSOLUTION  2:   9 111(sub) 114(all), mI(39, 2)   13.10    8.00   19.55  89.97 105.88  89.79 pr:    984.89, r:    1969.77
UM TTTSOLUTION  3:  10 110(sub) 114(all), mC(27, 2)   20.34    8.04   19.66  90.05 112.33  89.69 pr:   1486.22, r:    2972.44
UM TTTSOLUTION  4:  11 108(sub) 114(all), aP(44, 0)   10.92   13.79   15.37 114.73  96.43 104.08 pr:   1978.25, r:    1978.25
UM TTTSOLUTION  5:  12 110(sub) 112(all), aP(31, 0)   10.37   10.56   25.38  87.68  89.95  63.11 pr:   2477.03, r:    2477.03
UM TTTSOLUTION  6:  13 110(sub) 112(all), aP(31, 0)   10.92   15.38   22.00  71.08  85.12  83.58 pr:   3467.85, r:    3467.85
UM TTTSOLUTION  7:  14 108(sub) 110(all), aP(44, 0)   10.56   15.77   25.35 107.00  92.32 100.40 pr:   3951.08, r:    3951.08
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.83    90.01    93.68    89.76 prim:    491.70, red:     983.40
UM TTTSOLUTION  1:  15 109(sub) 114(all), mI(41, 2)    6.55    7.99   18.83  90.01  93.68  89.76 pr:    491.70, r:     983.40
UM TTTSOLUTION  2:  16 111(sub) 114(all), mI(39, 2)   13.10    8.00   19.55  89.97 105.88  89.79 pr:    984.89, r:    1969.77
UM TTTSOLUTION  3:  17 110(sub) 114(all), mC(27, 2)   20.34    8.04   19.66  90.05 112.33  89.69 pr:   1486.22, r:    2972.44
UM TTTSOLUTION  4:  18 108(sub) 114(all), aP(44, 0)   10.92   13.79   15.37 114.73  96.43 104.08 pr:   1978.25, r:    1978.25
UM TTTSOLUTION  5:  19 110(sub) 112(all), aP(31, 0)   10.37   10.56   25.38  87.68  89.95  63.11 pr:   2477.03, r:    2477.03
UM TTTSOLUTION  6:  20 110(sub) 112(all), aP(31, 0)   10.92   15.38   22.00  71.08  85.12  83.58 pr:   3467.85, r:    3467.85
UM TTTSOLUTION  7:  21 108(sub) 110(all), aP(44, 0)   10.56   15.77   25.35 107.00  92.32 100.40 pr:   3951.08, r:    3951.08
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.83    90.01    93.68    89.76 prim:    491.70, red:     983.40
UM TTTSOLUTION  1:  22 109(sub) 114(all), mI(41, 2)    6.55    7.99   18.83  90.01  93.68  89.76 pr:    491.70, r:     983.40
UM TTTSOLUTION  2:  23 111(sub) 114(all), mI(39, 2)   13.10    8.00   19.55  89.97 105.88  89.79 pr:    984.89, r:    1969.77
UM TTTSOLUTION  3:  24 110(sub) 114(all), mC(27, 2)   20.34    8.04   19.66  90.05 112.33  89.69 pr:   1486.22, r:    2972.44
UM TTTSOLUTION  4:  25 108(sub) 114(all), aP(44, 0)   10.92   13.79   15.37 114.73  96.43 104.08 pr:   1978.25, r:    1978.25
UM TTTSOLUTION  5:  26 110(sub) 112(all), aP(31, 0)   10.37   10.56   25.38  87.68  89.95  63.11 pr:   2477.03, r:    2477.03
UM TTTSOLUTION  6:  27 110(sub) 112(all), aP(31, 0)   10.92   15.38   22.00  71.08  85.12  83.58 pr:   3467.85, r:    3467.85
UM TTTSOLUTION  7:  28 108(sub) 110(all), aP(44, 0)   10.56   15.77   25.35 107.00  92.32 100.40 pr:   3951.08, r:    3951.08
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.83    90.01    93.68    89.76 prim:    491.70, red:     983.40
Make subset: 0.00000
Make T-vectors: 0.00386
Make unit cell: 0.06378
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000295    0.002113   (  0.000003    0.000009    0.000002 )
       0.002380    0.002676    0.000308   (  0.000003    0.000010    0.000002 )
      -0.001963    0.002099    0.001605   (  0.000006    0.000018    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(10)   7.995(14) 10.553(16)       
      112.23(16)  104.59(13)  90.21(13)  
      V = 492(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000295    0.002113   (  0.000002    0.000008    0.000004 )
       0.002380    0.002674    0.000309   (  0.000002    0.000007    0.000004 )
      -0.001963    0.002099    0.001605   (  0.000001    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(10)   7.995(14) 10.553(16)       
      112.23(16)  104.59(13)  90.21(13)  
      V = 492(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000295    0.002113   (  0.000002    0.000008    0.000004 )
       0.002380    0.002674    0.000309   (  0.000002    0.000007    0.000004 )
      -0.001963    0.002099    0.001605   (  0.000001    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(10)   7.995(14) 10.553(16)       
      112.23(16)  104.59(13)  90.21(13)  
      V = 492(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000295    0.002113   (  0.000002    0.000008    0.000004 )
       0.002380    0.002674    0.000309   (  0.000002    0.000007    0.000004 )
      -0.001963    0.002099    0.001605   (  0.000001    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.551(10)   7.995(14) 10.553(16)       
      112.23(16)  104.59(13)  90.21(13)  
      V = 492(1) 
   No constraint
   UB - matrix:
       0.001464    0.001351   -0.001057   (  0.000003    0.000009    0.000002 )
       0.002225   -0.002520   -0.000154   (  0.000003    0.000009    0.000002 )
      -0.002765   -0.001297   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001351   -0.001057   (  0.000003    0.000009    0.000002 )
       0.002225   -0.002520   -0.000154   (  0.000003    0.000009    0.000002 )
      -0.002765   -0.001297   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
       6.551(12)  7.995(17) 18.83(3)        
      90.04(15)  93.67(14)  89.79(16) 
      V = 984(3) 
    unit cell:
       6.564(2)  7.96(3) 18.880(17)       
      90.0      93.48(5) 90.0       
      V = 984(4) 
   No constraint
   UB - matrix:
       0.001457    0.001385   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001276   -0.000806   (  0.000005    0.000017    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001457    0.001385   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001276   -0.000806   (  0.000005    0.000017    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.541(18)  7.93(2) 18.77(4)       
      89.26(19)  93.9(2)  89.5(2)  
      V = 971(4) 
    unit cell:
       6.497(4)  8.02(6) 18.68(3)       
      90.0      93.70(9) 90.0     
      V = 971(7) 
   No constraint
   UB - matrix:
       0.001457    0.001385   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001276   -0.000806   (  0.000005    0.000017    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001457    0.001385   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001276   -0.000806   (  0.000005    0.000017    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.541(18)  7.93(2) 18.77(4)       
      89.26(19)  93.9(2)  89.5(2)  
      V = 971(4) 
    unit cell:
       6.497(4)  8.02(6) 18.68(3)       
      90.0      93.70(9) 90.0     
      V = 971(7) 
   No constraint
   UB - matrix:
       0.001457    0.001385   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001276   -0.000806   (  0.000005    0.000017    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001457    0.001385   -0.001061   (  0.000003    0.000009    0.000002 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000010    0.000002 )
      -0.002773   -0.001276   -0.000806   (  0.000005    0.000017    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
       6.541(18)  7.93(2) 18.77(4)       
      89.26(19)  93.9(2)  89.5(2)  
      V = 971(4) 
    unit cell:
       6.497(4)  8.02(6) 18.68(3)       
      90.0      93.70(9) 90.0     
      V = 971(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 420 peaks in the peak location table
420 peak locations are merged to 93 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 93 unindexed peaks to the CrysAlis peak table (93 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
118 peak differences on 53 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742263!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 116(sub) 118(all), mI(41, 2)    6.55    7.96   18.83  89.88  93.65  89.84 pr:    490.12, r:     980.24
UM TTTSOLUTION  2:   2 116(sub) 118(all), aP(31, 0)   10.30   10.33   10.54  82.60  63.20  78.90 pr:    980.24, r:     980.24
Peak table: 118(sub) 118(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.88    93.65    89.84 prim:    490.12, red:     980.24
UM TTTSOLUTION  1:   3 116(sub) 118(all), mI(41, 2)    6.55    7.96   18.83  89.88  93.65  89.84 pr:    490.12, r:     980.24
UM TTTSOLUTION  2:   4 113(sub) 118(all), mC(39, 2)   19.57    8.00   13.11  89.99 105.96  89.83 pr:    986.94, r:    1973.89
UM TTTSOLUTION  3:   5 116(sub) 118(all), mC(27, 2)   20.34    8.01   19.66  89.99 112.32  89.82 pr:   1481.18, r:    2962.36
Peak table: 118(sub) 118(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.88    93.65    89.84 prim:    490.12, red:     980.24
UM TTTSOLUTION  1:   6 116(sub) 118(all), mI(41, 2)    6.55    7.96   18.83  89.88  93.65  89.84 pr:    490.12, r:     980.24
UM TTTSOLUTION  2:   7 113(sub) 118(all), mC(39, 2)   19.57    8.00   13.11  89.99 105.96  89.83 pr:    986.94, r:    1973.89
UM TTTSOLUTION  3:   8 116(sub) 118(all), mC(27, 2)   20.34    8.01   19.66  89.99 112.32  89.82 pr:   1481.18, r:    2962.36
UM TTTSOLUTION  4:   9 114(sub) 118(all), aP(31, 0)   10.59   15.36   15.71  79.19  79.69  88.95 pr:   2468.63, r:    2468.63
UM TTTSOLUTION  5:  10 112(sub) 116(all), aP(44, 0)   10.35   10.92   17.87  91.46 101.18  93.29 pr:   1975.31, r:    1975.31
UM TTTSOLUTION  6:  11 106(sub) 116(all), aP(31, 0)   10.92   15.51   18.81  73.43  77.84  79.68 pr:   2961.29, r:    2961.29
Peak table: 118(sub) 118(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.88    93.65    89.84 prim:    490.12, red:     980.24
UM TTTSOLUTION  1:  12 116(sub) 118(all), mI(41, 2)    6.55    7.96   18.83  89.88  93.65  89.84 pr:    490.12, r:     980.24
UM TTTSOLUTION  2:  13 113(sub) 118(all), mC(39, 2)   19.57    8.00   13.11  89.99 105.96  89.83 pr:    986.94, r:    1973.89
UM TTTSOLUTION  3:  14 116(sub) 118(all), mC(27, 2)   20.34    8.01   19.66  89.99 112.32  89.82 pr:   1481.18, r:    2962.36
UM TTTSOLUTION  4:  15 114(sub) 118(all), aP(31, 0)   10.59   15.36   15.71  79.19  79.69  88.95 pr:   2468.63, r:    2468.63
UM TTTSOLUTION  5:  16 112(sub) 116(all), aP(44, 0)   10.35   10.92   17.87  91.46 101.18  93.29 pr:   1975.31, r:    1975.31
UM TTTSOLUTION  6:  17 106(sub) 116(all), aP(31, 0)   10.92   15.51   18.81  73.43  77.84  79.68 pr:   2961.29, r:    2961.29
Peak table: 118(sub) 118(all)
Best cell:   116 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.88    93.65    89.84 prim:    490.12, red:     980.24
Make subset: 0.00000
Make T-vectors: 0.00409
Make unit cell: 0.04390
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002115   (  0.000003    0.000009    0.000002 )
       0.002380    0.002680    0.000307   (  0.000003    0.000010    0.000002 )
      -0.001962    0.002103    0.001603   (  0.000005    0.000017    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.962(12) 10.538(12)       
      112.03(12) 104.65(11)  90.16(11)  
      V = 490(1) 
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002115   (  0.000001    0.000005    0.000003 )
       0.002380    0.002680    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002103    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.962(12) 10.538(12)       
      112.03(12) 104.65(11)  90.16(11)  
      V = 490(1) 
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002115   (  0.000001    0.000005    0.000003 )
       0.002380    0.002680    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002103    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.962(12) 10.538(12)       
      112.03(12) 104.65(11)  90.16(11)  
      V = 490(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002115   (  0.000001    0.000005    0.000003 )
       0.002380    0.002680    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002103    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.962(12) 10.538(12)       
      112.03(12) 104.65(11)  90.16(11)  
      V = 490(1) 
   No constraint
   UB - matrix:
       0.001463    0.001363   -0.001057   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002527   -0.000153   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001363   -0.001057   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002527   -0.000153   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.962(14) 18.83(2)        
      89.88(12)  93.65(11)  89.84(13) 
      V = 980(3) 
    unit cell:
       6.545(2)  7.97(3) 18.821(15)       
      90.0      93.52(4) 90.0       
      V = 980(3) 
   No constraint
   UB - matrix:
       0.001458    0.001386   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001284   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001386   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001284   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
       6.543(17)  7.922(19) 18.77(4)       
      89.30(18)  93.88(18)  89.6(2)  
      V = 971(4) 
    unit cell:
       6.499(4)  8.01(6) 18.68(3)       
      90.0      93.69(9) 90.0     
      V = 971(7) 
   No constraint
   UB - matrix:
       0.001458    0.001386   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001284   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001386   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001284   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
       6.543(17)  7.922(19) 18.77(4)       
      89.30(18)  93.88(18)  89.6(2)  
      V = 971(4) 
    unit cell:
       6.499(4)  8.01(6) 18.68(3)       
      90.0      93.69(9) 90.0     
      V = 971(7) 
   No constraint
   UB - matrix:
       0.001458    0.001386   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001284   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001386   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002544   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001284   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
       6.543(17)  7.922(19) 18.77(4)       
      89.30(18)  93.88(18)  89.6(2)  
      V = 971(4) 
    unit cell:
       6.499(4)  8.01(6) 18.68(3)       
      90.0      93.69(9) 90.0     
      V = 971(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 426 peaks in the peak location table
426 peak locations are merged to 94 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 94 unindexed peaks to the CrysAlis peak table (94 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
114 peak differences on 54 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742263!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 112(sub) 114(all), mI(41, 2)    6.55    7.94   18.82  89.75  93.67  89.86 pr:    488.82, r:     977.64
UM TTTSOLUTION  2:   2 109(sub) 114(all), mI(39, 2)   13.11    7.99   19.57  89.83 105.97  90.05 pr:    986.26, r:    1972.51
UM TTTSOLUTION  3:   3 106(sub) 112(all), aP(31, 0)    6.56   10.59   22.22  86.22  83.07  75.24 pr:   1479.22, r:    1479.22
UM TTTSOLUTION  4:   4 110(sub) 112(all), aP(31, 0)   10.56   15.36   15.73  79.18  79.50  88.79 pr:   2462.91, r:    2462.91
UM TTTSOLUTION  5:   5 94(sub) 112(all), aP(44, 0)   10.56   15.75   19.66 104.15 104.76 100.63 pr:   2959.01, r:    2959.01
UM TTTSOLUTION  6:   6 106(sub) 110(all), aP(44, 0)    6.56   10.56   29.66  92.74  95.25 104.76 pr:   1972.29, r:    1972.29
Peak table: 114(sub) 114(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.94    18.82    89.75    93.67    89.86 prim:    488.82, red:     977.64
UM TTTSOLUTION  1:   7 112(sub) 114(all), mI(41, 2)    6.55    7.94   18.82  89.75  93.67  89.86 pr:    488.82, r:     977.64
UM TTTSOLUTION  2:   8 109(sub) 114(all), mI(39, 2)   13.11    7.99   19.57  89.83 105.97  90.05 pr:    986.26, r:    1972.51
UM TTTSOLUTION  3:   9 101(sub) 112(all), mI(25, 2)    6.55   23.99   18.86  89.80  93.55  89.97 pr:   1479.93, r:    2959.86
UM TTTSOLUTION  4:  10 101(sub) 112(all), mI(25, 2)   13.11   23.99   19.58  89.80 105.97  90.03 pr:   2959.86, r:    5919.72
UM TTTSOLUTION  5:  11 110(sub) 112(all), aP(31, 0)   10.56   15.36   15.73  79.18  79.50  88.79 pr:   2462.91, r:    2462.91
UM TTTSOLUTION  6:  12 109(sub) 112(all), aP(44, 0)   15.36   15.74   17.81 108.91  95.35 100.86 pr:   3945.02, r:    3945.02
UM TTTSOLUTION  7:  13 106(sub) 110(all), aP(44, 0)    6.56   10.56   29.66  92.74  95.25 104.76 pr:   1972.29, r:    1972.29
Peak table: 114(sub) 114(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.94    18.82    89.75    93.67    89.86 prim:    488.82, red:     977.64
UM TTTSOLUTION  1:  14 112(sub) 114(all), mI(41, 2)    6.55    7.94   18.82  89.75  93.67  89.86 pr:    488.82, r:     977.64
UM TTTSOLUTION  2:  15 109(sub) 114(all), mI(39, 2)   13.11    7.99   19.57  89.83 105.97  90.05 pr:    986.26, r:    1972.51
UM TTTSOLUTION  3:  16 101(sub) 112(all), mI(25, 2)    6.55   23.99   18.86  89.80  93.55  89.97 pr:   1479.93, r:    2959.86
UM TTTSOLUTION  4:  17 101(sub) 112(all), mI(25, 2)   13.11   23.99   19.58  89.80 105.97  90.03 pr:   2959.86, r:    5919.72
UM TTTSOLUTION  5:  18 110(sub) 112(all), aP(31, 0)   10.56   15.36   15.73  79.18  79.50  88.79 pr:   2462.91, r:    2462.91
UM TTTSOLUTION  6:  19 109(sub) 112(all), aP(44, 0)   15.36   15.74   17.81 108.91  95.35 100.86 pr:   3945.02, r:    3945.02
UM TTTSOLUTION  7:  20 106(sub) 110(all), aP(44, 0)    6.56   10.56   29.66  92.74  95.25 104.76 pr:   1972.29, r:    1972.29
Peak table: 114(sub) 114(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.94    18.82    89.75    93.67    89.86 prim:    488.82, red:     977.64
UM TTTSOLUTION  1:  21 112(sub) 114(all), mI(41, 2)    6.55    7.94   18.82  89.75  93.67  89.86 pr:    488.82, r:     977.64
UM TTTSOLUTION  2:  22 109(sub) 114(all), mI(39, 2)   13.11    7.99   19.57  89.83 105.97  90.05 pr:    986.26, r:    1972.51
UM TTTSOLUTION  3:  23 101(sub) 112(all), mI(25, 2)    6.55   23.99   18.86  89.80  93.55  89.97 pr:   1479.93, r:    2959.86
UM TTTSOLUTION  4:  24 101(sub) 112(all), mI(25, 2)   13.11   23.99   19.58  89.80 105.97  90.03 pr:   2959.86, r:    5919.72
UM TTTSOLUTION  5:  25 110(sub) 112(all), aP(31, 0)   10.56   15.36   15.73  79.18  79.50  88.79 pr:   2462.91, r:    2462.91
UM TTTSOLUTION  6:  26 109(sub) 112(all), aP(44, 0)   15.36   15.74   17.81 108.91  95.35 100.86 pr:   3945.02, r:    3945.02
UM TTTSOLUTION  7:  27 106(sub) 110(all), aP(44, 0)    6.56   10.56   29.66  92.74  95.25 104.76 pr:   1972.29, r:    1972.29
Peak table: 114(sub) 114(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.94    18.82    89.75    93.67    89.86 prim:    488.82, red:     977.64
Make subset: 0.00000
Make T-vectors: 0.00407
Make unit cell: 0.05800
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002117   (  0.000002    0.000007    0.000001 )
       0.002381    0.002684    0.000306   (  0.000003    0.000009    0.000002 )
      -0.001962    0.002105    0.001603   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.945(12) 10.523(13)       
      111.89(13) 104.67(11)  90.14(12)  
      V = 489(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002117   (  0.000001    0.000006    0.000003 )
       0.002381    0.002684    0.000306   (  0.000001    0.000007    0.000003 )
      -0.001962    0.002105    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.945(12) 10.523(13)       
      111.89(13) 104.67(11)  90.14(12)  
      V = 489(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002117   (  0.000001    0.000006    0.000003 )
       0.002381    0.002684    0.000306   (  0.000001    0.000007    0.000003 )
      -0.001962    0.002105    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.945(12) 10.523(13)       
      111.89(13) 104.67(11)  90.14(12)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002117   (  0.000001    0.000006    0.000003 )
       0.002381    0.002684    0.000306   (  0.000001    0.000007    0.000003 )
      -0.001962    0.002105    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.945(12) 10.523(13)       
      111.89(13) 104.67(11)  90.14(12)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001461    0.001371   -0.001058   (  0.000002    0.000007    0.000001 )
       0.002228   -0.002531   -0.000153   (  0.000003    0.000008    0.000002 )
      -0.002764   -0.001303   -0.000802   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001371   -0.001058   (  0.000002    0.000007    0.000001 )
       0.002228   -0.002531   -0.000153   (  0.000003    0.000008    0.000002 )
      -0.002764   -0.001303   -0.000802   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.945(15) 18.82(2)        
      89.75(13)  93.67(12)  89.86(14) 
      V = 978(3) 
    unit cell:
       6.539(2)  7.97(3) 18.802(16)       
      90.0      93.53(5) 90.0       
      V = 978(4) 
   No constraint
   UB - matrix:
       0.001457    0.001388   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002546   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001285   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001457    0.001388   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002546   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001285   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
       6.543(17)  7.916(19) 18.77(4)       
      89.27(18)  93.88(18)  89.6(2)  
      V = 970(4) 
    unit cell:
       6.497(4)  8.01(6) 18.68(3)       
      90.0      93.69(9) 90.0     
      V = 970(7) 
   No constraint
   UB - matrix:
       0.001457    0.001388   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002546   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001285   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001457    0.001388   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002546   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001285   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
       6.543(17)  7.916(19) 18.77(4)       
      89.27(18)  93.88(18)  89.6(2)  
      V = 970(4) 
    unit cell:
       6.497(4)  8.01(6) 18.68(3)       
      90.0      93.69(9) 90.0     
      V = 970(7) 
   No constraint
   UB - matrix:
       0.001457    0.001388   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002546   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001285   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001457    0.001388   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002546   -0.000150   (  0.000003    0.000009    0.000002 )
      -0.002771   -0.001285   -0.000805   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
       6.543(17)  7.916(19) 18.77(4)       
      89.27(18)  93.88(18)  89.6(2)  
      V = 970(4) 
    unit cell:
       6.497(4)  8.01(6) 18.68(3)       
      90.0      93.69(9) 90.0     
      V = 970(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 437 peaks in the peak location table
437 peak locations are merged to 97 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 97 unindexed peaks to the CrysAlis peak table (97 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
120 peak differences on 56 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742263!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 109(sub) 120(all), mI(41, 2)    6.55    7.99   18.84  89.95  93.59  89.99 pr:    492.24, r:     984.48
UM TTTSOLUTION  2:   2 115(sub) 120(all), mI(39, 2)   13.11    8.00   19.58  89.81 105.98  90.06 pr:    986.48, r:    1972.97
UM TTTSOLUTION  3:   3 105(sub) 120(all), aP(44, 0)   10.34   14.60   17.81 102.39 100.97 103.90 pr:   2463.99, r:    2463.99
UM TTTSOLUTION  4:   4 106(sub) 118(all), mI(25, 2)    6.56   23.99   18.85  89.85  93.55  89.94 pr:   1479.09, r:    2958.17
UM TTTSOLUTION  5:   5 105(sub) 118(all), mI(25, 2)   13.11   23.99   19.58  89.79 105.98  90.03 pr:   2960.37, r:    5920.75
UM TTTSOLUTION  6:   6 109(sub) 118(all), aP(44, 0)    6.56   15.46   20.49 104.15  93.24  99.98 pr:   1972.56, r:    1972.56
UM TTTSOLUTION  7:   7 115(sub) 118(all), aP(44, 0)   15.36   15.75   17.81 108.90  95.36 100.88 pr:   3945.93, r:    3945.93
Peak table: 120(sub) 120(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.95    93.59    89.99 prim:    492.24, red:     984.48
UM TTTSOLUTION  1:   8 109(sub) 120(all), mI(41, 2)    6.55    7.99   18.84  89.95  93.59  89.99 pr:    492.24, r:     984.48
UM TTTSOLUTION  2:   9 115(sub) 120(all), mI(39, 2)   13.11    8.00   19.58  89.81 105.98  90.06 pr:    986.48, r:    1972.97
UM TTTSOLUTION  3:  10 105(sub) 120(all), aP(44, 0)   10.34   14.60   17.81 102.39 100.97 103.90 pr:   2463.99, r:    2463.99
UM TTTSOLUTION  4:  11 106(sub) 118(all), mI(25, 2)    6.56   23.99   18.85  89.85  93.55  89.94 pr:   1479.09, r:    2958.17
UM TTTSOLUTION  5:  12 105(sub) 118(all), mI(25, 2)   13.11   23.99   19.58  89.79 105.98  90.03 pr:   2960.37, r:    5920.75
UM TTTSOLUTION  6:  13 109(sub) 118(all), aP(44, 0)    6.56   15.46   20.49 104.15  93.24  99.98 pr:   1972.56, r:    1972.56
UM TTTSOLUTION  7:  14 115(sub) 118(all), aP(44, 0)   15.36   15.75   17.81 108.90  95.36 100.88 pr:   3945.93, r:    3945.93
Peak table: 120(sub) 120(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.95    93.59    89.99 prim:    492.24, red:     984.48
UM TTTSOLUTION  1:  15 109(sub) 120(all), mI(41, 2)    6.55    7.99   18.84  89.95  93.59  89.99 pr:    492.24, r:     984.48
UM TTTSOLUTION  2:  16 115(sub) 120(all), mI(39, 2)   13.11    8.00   19.58  89.81 105.98  90.06 pr:    986.48, r:    1972.97
UM TTTSOLUTION  3:  17 105(sub) 120(all), aP(44, 0)   10.34   14.60   17.81 102.39 100.97 103.90 pr:   2463.99, r:    2463.99
UM TTTSOLUTION  4:  18 106(sub) 118(all), mI(25, 2)    6.56   23.99   18.85  89.85  93.55  89.94 pr:   1479.09, r:    2958.17
UM TTTSOLUTION  5:  19 105(sub) 118(all), mI(25, 2)   13.11   23.99   19.58  89.79 105.98  90.03 pr:   2960.37, r:    5920.75
UM TTTSOLUTION  6:  20 109(sub) 118(all), aP(44, 0)    6.56   15.46   20.49 104.15  93.24  99.98 pr:   1972.56, r:    1972.56
UM TTTSOLUTION  7:  21 115(sub) 118(all), aP(44, 0)   15.36   15.75   17.81 108.90  95.36 100.88 pr:   3945.93, r:    3945.93
Peak table: 120(sub) 120(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.95    93.59    89.99 prim:    492.24, red:     984.48
UM TTTSOLUTION  1:  22 109(sub) 120(all), mI(41, 2)    6.55    7.99   18.84  89.95  93.59  89.99 pr:    492.24, r:     984.48
UM TTTSOLUTION  2:  23 115(sub) 120(all), mI(39, 2)   13.11    8.00   19.58  89.81 105.98  90.06 pr:    986.48, r:    1972.97
UM TTTSOLUTION  3:  24 105(sub) 120(all), aP(44, 0)   10.34   14.60   17.81 102.39 100.97 103.90 pr:   2463.99, r:    2463.99
UM TTTSOLUTION  4:  25 106(sub) 118(all), mI(25, 2)    6.56   23.99   18.85  89.85  93.55  89.94 pr:   1479.09, r:    2958.17
UM TTTSOLUTION  5:  26 105(sub) 118(all), mI(25, 2)   13.11   23.99   19.58  89.79 105.98  90.03 pr:   2960.37, r:    5920.75
UM TTTSOLUTION  6:  27 109(sub) 118(all), aP(44, 0)    6.56   15.46   20.49 104.15  93.24  99.98 pr:   1972.56, r:    1972.56
UM TTTSOLUTION  7:  28 115(sub) 118(all), aP(44, 0)   15.36   15.75   17.81 108.90  95.36 100.88 pr:   3945.93, r:    3945.93
Peak table: 120(sub) 120(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.95    93.59    89.99 prim:    492.24, red:     984.48
Make subset: 0.00000
Make T-vectors: 0.00421
Make unit cell: 0.04605
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 120 obs out of 120 (total:120,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002416   -0.002112   (  0.000002    0.000007    0.000001 )
      -0.002380    0.002357   -0.000314   (  0.000003    0.000009    0.000002 )
       0.001962    0.000501   -0.001604   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.949(17) 10.560(17)       
      112.35(18)  104.74(15)  89.88(17)  
      V = 489(2) 
UB fit with 120 obs out of 120 (total:120,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002427   -0.002117   (  0.000001    0.000008    0.000003 )
      -0.002381    0.002376   -0.000306   (  0.000001    0.000010    0.000003 )
       0.001961    0.000504   -0.001603   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.949(17) 10.560(17)       
      112.35(18)  104.74(15)  89.88(17)  
      V = 489(2) 
UB fit with 120 obs out of 120 (total:120,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002427   -0.002117   (  0.000001    0.000008    0.000003 )
      -0.002381    0.002376   -0.000306   (  0.000001    0.000010    0.000003 )
       0.001961    0.000504   -0.001603   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.949(17) 10.560(17)       
      112.35(18)  104.74(15)  89.88(17)  
      V = 489(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 120 obs out of 120 (total:120,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002427   -0.002117   (  0.000001    0.000008    0.000003 )
      -0.002381    0.002376   -0.000306   (  0.000001    0.000010    0.000003 )
       0.001961    0.000504   -0.001603   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.949(17) 10.560(17)       
      112.35(18)  104.74(15)  89.88(17)  
      V = 489(2) 
   No constraint
   UB - matrix:
       0.001461    0.001369   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002529   -0.000153   (  0.000003    0.000009    0.000002 )
      -0.002763   -0.001305   -0.000801   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001369   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002529   -0.000153   (  0.000003    0.000009    0.000002 )
      -0.002763   -0.001305   -0.000801   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 120 obs out of 120 (total:120,skipped:0) (100.00%)
    unit cell:
       6.553(10)  7.949(15) 18.82(2)        
      89.79(12)  93.65(11)  89.88(14) 
      V = 978(3) 
    unit cell:
       6.536(2)  7.98(3) 18.794(16)       
      90.0      93.54(5) 90.0       
      V = 978(4) 
   No constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002542   -0.000151   (  0.000003    0.000009    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002542   -0.000151   (  0.000003    0.000009    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.547(16)  7.913(18) 18.79(4)       
      89.41(17)  93.78(18)  89.7(2)  
      V = 971(4) 
    unit cell:
       6.512(4)  7.98(5) 18.73(3)       
      90.0      93.63(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002542   -0.000151   (  0.000003    0.000009    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002542   -0.000151   (  0.000003    0.000009    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.547(16)  7.913(18) 18.79(4)       
      89.41(17)  93.78(18)  89.7(2)  
      V = 971(4) 
    unit cell:
       6.512(4)  7.98(5) 18.73(3)       
      90.0      93.63(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002542   -0.000151   (  0.000003    0.000009    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002542   -0.000151   (  0.000003    0.000009    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.547(16)  7.913(18) 18.79(4)       
      89.41(17)  93.78(18)  89.7(2)  
      V = 971(4) 
    unit cell:
       6.512(4)  7.98(5) 18.73(3)       
      90.0      93.63(8) 90.0     
      V = 971(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:44 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:44 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 445 peaks in the peak location table
445 peak locations are merged to 97 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 97 unindexed peaks to the CrysAlis peak table (97 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
114 peak differences on 57 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742264!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 109(sub) 114(all), mI(41, 2)    6.55    7.95   18.82  89.78  93.67  89.83 pr:    488.97, r:     977.93
UM TTTSOLUTION  2:   2 109(sub) 114(all), mI(39, 2)   13.11    8.00   19.58  89.78 105.98  90.04 pr:    987.17, r:    1974.33
UM TTTSOLUTION  3:   3 110(sub) 112(all), mI(25, 2)    6.56   23.99   18.86  89.80  93.50  89.90 pr:   1480.39, r:    2960.77
UM TTTSOLUTION  4:   4 110(sub) 112(all), aP(44, 0)   10.56   13.11   15.74 104.18 100.49 104.76 pr:   1972.15, r:    1972.15
UM TTTSOLUTION  5:   5 110(sub) 112(all), aP(31, 0)   13.11   15.45   15.75  74.38  75.91  80.01 pr:   2960.77, r:    2960.77
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.78    93.67    89.83 prim:    488.97, red:     977.93
UM TTTSOLUTION  1:   6 109(sub) 114(all), mI(41, 2)    6.55    7.95   18.82  89.78  93.67  89.83 pr:    488.97, r:     977.93
UM TTTSOLUTION  2:   7 109(sub) 114(all), mI(39, 2)   13.11    8.00   19.58  89.78 105.98  90.04 pr:    987.17, r:    1974.33
UM TTTSOLUTION  3:   8 99(sub) 114(all), aP(44, 0)   10.34   14.60   17.81 102.42 101.00 103.85 pr:   2465.66, r:    2465.66
UM TTTSOLUTION  4:   9 110(sub) 112(all), mI(25, 2)    6.56   23.99   18.86  89.80  93.50  89.90 pr:   1480.39, r:    2960.77
UM TTTSOLUTION  5:  10 109(sub) 112(all), mI(25, 2)   13.11   24.00   19.58  89.78 105.98  90.04 pr:   2961.50, r:    5923.00
UM TTTSOLUTION  6:  11 110(sub) 112(all), aP(44, 0)   10.56   13.11   15.74 104.18 100.49 104.76 pr:   1972.15, r:    1972.15
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.78    93.67    89.83 prim:    488.97, red:     977.93
UM TTTSOLUTION  1:  12 109(sub) 114(all), mI(41, 2)    6.55    7.95   18.82  89.78  93.67  89.83 pr:    488.97, r:     977.93
UM TTTSOLUTION  2:  13 109(sub) 114(all), mI(39, 2)   13.11    8.00   19.58  89.78 105.98  90.04 pr:    987.17, r:    1974.33
UM TTTSOLUTION  3:  14 99(sub) 114(all), aP(44, 0)   10.34   14.60   17.81 102.42 101.00 103.85 pr:   2465.66, r:    2465.66
UM TTTSOLUTION  4:  15 110(sub) 112(all), mI(25, 2)    6.56   23.99   18.86  89.80  93.50  89.90 pr:   1480.39, r:    2960.77
UM TTTSOLUTION  5:  16 109(sub) 112(all), mI(25, 2)   13.11   24.00   19.58  89.78 105.98  90.04 pr:   2961.50, r:    5923.00
UM TTTSOLUTION  6:  17 110(sub) 112(all), aP(44, 0)   10.56   13.11   15.74 104.18 100.49 104.76 pr:   1972.15, r:    1972.15
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.78    93.67    89.83 prim:    488.97, red:     977.93
UM TTTSOLUTION  1:  18 109(sub) 114(all), mI(41, 2)    6.55    7.95   18.82  89.78  93.67  89.83 pr:    488.97, r:     977.93
UM TTTSOLUTION  2:  19 109(sub) 114(all), mI(39, 2)   13.11    8.00   19.58  89.78 105.98  90.04 pr:    987.17, r:    1974.33
UM TTTSOLUTION  3:  20 99(sub) 114(all), aP(44, 0)   10.34   14.60   17.81 102.42 101.00 103.85 pr:   2465.66, r:    2465.66
UM TTTSOLUTION  4:  21 110(sub) 112(all), mI(25, 2)    6.56   23.99   18.86  89.80  93.50  89.90 pr:   1480.39, r:    2960.77
UM TTTSOLUTION  5:  22 109(sub) 112(all), mI(25, 2)   13.11   24.00   19.58  89.78 105.98  90.04 pr:   2961.50, r:    5923.00
UM TTTSOLUTION  6:  23 110(sub) 112(all), aP(44, 0)   10.56   13.11   15.74 104.18 100.49 104.76 pr:   1972.15, r:    1972.15
Peak table: 114(sub) 114(all)
Best cell:   109 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.78    93.67    89.83 prim:    488.97, red:     977.93
Make subset: 0.00000
Make T-vectors: 0.00359
Make unit cell: 0.05152
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000310    0.002117   (  0.000002    0.000007    0.000001 )
       0.002381    0.002684    0.000306   (  0.000003    0.000009    0.000002 )
      -0.001962    0.002104    0.001603   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.953(12) 10.529(13)       
      111.96(13) 104.67(11)  90.14(12)  
      V = 489(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000003 )
       0.002380    0.002682    0.000307   (  0.000001    0.000007    0.000003 )
      -0.001962    0.002104    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.953(12) 10.529(13)       
      111.96(13) 104.67(11)  90.14(12)  
      V = 489(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000003 )
       0.002380    0.002682    0.000307   (  0.000001    0.000007    0.000003 )
      -0.001962    0.002104    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.953(12) 10.529(13)       
      111.96(13) 104.67(11)  90.14(12)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000003 )
       0.002380    0.002682    0.000307   (  0.000001    0.000007    0.000003 )
      -0.001962    0.002104    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(9)   7.953(12) 10.529(13)       
      111.96(13) 104.67(11)  90.14(12)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001462    0.001367   -0.001058   (  0.000002    0.000007    0.000001 )
       0.002227   -0.002529   -0.000153   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001303   -0.000802   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001367   -0.001058   (  0.000002    0.000007    0.000001 )
       0.002227   -0.002529   -0.000153   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001303   -0.000802   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.953(14) 18.82(2)        
      89.81(12)  93.66(12)  89.86(14) 
      V = 979(3) 
    unit cell:
       6.542(2)  7.97(3) 18.811(16)       
      90.0      93.53(5) 90.0       
      V = 979(4) 
   No constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002545   -0.000150   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001296   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002545   -0.000150   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001296   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.546(16)  7.909(18) 18.79(4)       
      89.41(17)  93.79(18)  89.7(2)  
      V = 971(3) 
    unit cell:
       6.515(4)  7.96(5) 18.74(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002545   -0.000150   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001296   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002545   -0.000150   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001296   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.546(16)  7.909(18) 18.79(4)       
      89.41(17)  93.79(18)  89.7(2)  
      V = 971(3) 
    unit cell:
       6.515(4)  7.96(5) 18.74(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002545   -0.000150   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001296   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001385   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002232   -0.002545   -0.000150   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001296   -0.000803   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.546(16)  7.909(18) 18.79(4)       
      89.41(17)  93.79(18)  89.7(2)  
      V = 971(3) 
    unit cell:
       6.515(4)  7.96(5) 18.74(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:44 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:44 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 453 peaks in the peak location table
453 peak locations are merged to 98 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 98 unindexed peaks to the CrysAlis peak table (98 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
116 peak differences on 57 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742264!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 106(sub) 116(all), mI(41, 2)    6.55    8.00   18.83  89.92  93.59  89.95 pr:    492.94, r:     985.88
UM TTTSOLUTION  2:   2 102(sub) 116(all), mC(39, 2)   19.60    8.01   13.11  90.08 105.98  89.63 pr:    989.62, r:    1979.24
UM TTTSOLUTION  3:   3 111(sub) 116(all), mI(27, 2)   19.67    7.99   18.86  90.19  93.54  90.04 pr:   1479.60, r:    2959.19
UM TTTSOLUTION  4:   4 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:   5 100(sub) 114(all), mC(39, 2)   28.08    8.00   22.30  90.25  99.73  89.84 pr:   2469.85, r:    4939.70
UM TTTSOLUTION  6:   6 109(sub) 114(all), aP(44, 0)    6.56   20.54   22.24  91.54  96.90  93.21 pr:   2966.48, r:    2966.48
UM TTTSOLUTION  7:   7 109(sub) 114(all), aP(44, 0)   10.34   14.59   23.74  93.41  93.11 104.01 pr:   3460.90, r:    3460.90
Peak table: 116(sub) 116(all)
Best cell:   106 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.92    93.59    89.95 prim:    492.94, red:     985.88
UM TTTSOLUTION  1:   8 106(sub) 116(all), mI(41, 2)    6.55    8.00   18.83  89.92  93.59  89.95 pr:    492.94, r:     985.88
UM TTTSOLUTION  2:   9 113(sub) 116(all), mI(39, 2)   13.11    7.96   19.54  89.82 105.90  90.13 pr:    979.78, r:    1959.57
UM TTTSOLUTION  3:  10 111(sub) 116(all), mI(27, 2)   19.67    7.99   18.86  90.19  93.54  90.04 pr:   1479.60, r:    2959.19
UM TTTSOLUTION  4:  11 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:  12 100(sub) 114(all), mC(39, 2)   28.08    8.00   22.30  90.25  99.73  89.84 pr:   2469.85, r:    4939.70
UM TTTSOLUTION  6:  13 109(sub) 114(all), aP(44, 0)    6.56   20.54   22.24  91.54  96.90  93.21 pr:   2966.48, r:    2966.48
UM TTTSOLUTION  7:  14 109(sub) 114(all), aP(44, 0)   10.34   14.59   23.74  93.41  93.11 104.01 pr:   3460.90, r:    3460.90
Peak table: 116(sub) 116(all)
Best cell:   106 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.92    93.59    89.95 prim:    492.94, red:     985.88
UM TTTSOLUTION  1:  15 106(sub) 116(all), mI(41, 2)    6.55    8.00   18.83  89.92  93.59  89.95 pr:    492.94, r:     985.88
UM TTTSOLUTION  2:  16 113(sub) 116(all), mI(39, 2)   13.11    7.96   19.54  89.82 105.90  90.13 pr:    979.78, r:    1959.57
UM TTTSOLUTION  3:  17 111(sub) 116(all), mI(27, 2)   19.67    7.99   18.86  90.19  93.54  90.04 pr:   1479.60, r:    2959.19
UM TTTSOLUTION  4:  18 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:  19 100(sub) 114(all), mC(39, 2)   28.08    8.00   22.30  90.25  99.73  89.84 pr:   2469.85, r:    4939.70
UM TTTSOLUTION  6:  20 109(sub) 114(all), aP(44, 0)    6.56   20.54   22.24  91.54  96.90  93.21 pr:   2966.48, r:    2966.48
UM TTTSOLUTION  7:  21 109(sub) 114(all), aP(44, 0)   10.34   14.59   23.74  93.41  93.11 104.01 pr:   3460.90, r:    3460.90
Peak table: 116(sub) 116(all)
Best cell:   106 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.92    93.59    89.95 prim:    492.94, red:     985.88
UM TTTSOLUTION  1:  22 106(sub) 116(all), mI(41, 2)    6.55    8.00   18.83  89.92  93.59  89.95 pr:    492.94, r:     985.88
UM TTTSOLUTION  2:  23 113(sub) 116(all), mI(39, 2)   13.11    7.96   19.54  89.82 105.90  90.13 pr:    979.78, r:    1959.57
UM TTTSOLUTION  3:  24 111(sub) 116(all), mI(27, 2)   19.67    7.99   18.86  90.19  93.54  90.04 pr:   1479.60, r:    2959.19
UM TTTSOLUTION  4:  25 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:  26 100(sub) 114(all), mC(39, 2)   28.08    8.00   22.30  90.25  99.73  89.84 pr:   2469.85, r:    4939.70
UM TTTSOLUTION  6:  27 109(sub) 114(all), aP(44, 0)    6.56   20.54   22.24  91.54  96.90  93.21 pr:   2966.48, r:    2966.48
UM TTTSOLUTION  7:  28 109(sub) 114(all), aP(44, 0)   10.34   14.59   23.74  93.41  93.11 104.01 pr:   3460.90, r:    3460.90
Peak table: 116(sub) 116(all)
Best cell:   106 indexed, Niggli mI(41, 2):     6.55     8.00    18.83    89.92    93.59    89.95 prim:    492.94, red:     985.88
Make subset: 0.00000
Make T-vectors: 0.00404
Make unit cell: 0.06345
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002414   -0.002112   (  0.000002    0.000007    0.000001 )
      -0.002379    0.002352   -0.000316   (  0.000003    0.000008    0.000002 )
       0.001962    0.000498   -0.001605   (  0.000005    0.000016    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002426   -0.002116   (  0.000001    0.000008    0.000003 )
      -0.002380    0.002373   -0.000307   (  0.000001    0.000009    0.000003 )
       0.001962    0.000500   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002426   -0.002116   (  0.000001    0.000008    0.000003 )
      -0.002380    0.002373   -0.000307   (  0.000001    0.000009    0.000003 )
       0.001962    0.000500   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002426   -0.002116   (  0.000001    0.000008    0.000003 )
      -0.002380    0.002373   -0.000307   (  0.000001    0.000009    0.000003 )
       0.001962    0.000500   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
   No constraint
   UB - matrix:
       0.001462    0.001368   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002226   -0.002527   -0.000154   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001368   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002226   -0.002527   -0.000154   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
       6.553(10)  7.957(14) 18.82(2)        
      89.80(12)  93.66(11)  89.88(13) 
      V = 979(3) 
    unit cell:
       6.541(2)  7.98(3) 18.806(16)       
      90.0      93.54(5) 90.0       
      V = 979(4) 
   No constraint
   UB - matrix:
       0.001458    0.001384   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002544   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001384   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002544   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
    unit cell:
       6.545(16)  7.914(18) 18.79(4)       
      89.41(17)  93.81(18)  89.7(2)  
      V = 971(3) 
    unit cell:
       6.516(4)  7.96(5) 18.75(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001458    0.001384   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002544   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001384   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002544   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
    unit cell:
       6.545(16)  7.914(18) 18.79(4)       
      89.41(17)  93.81(18)  89.7(2)  
      V = 971(3) 
    unit cell:
       6.516(4)  7.96(5) 18.75(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001458    0.001384   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002544   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001458    0.001384   -0.001061   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002544   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
    unit cell:
       6.545(16)  7.914(18) 18.79(4)       
      89.41(17)  93.81(18)  89.7(2)  
      V = 971(3) 
    unit cell:
       6.516(4)  7.96(5) 18.75(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:45 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:45 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 460 peaks in the peak location table
460 peak locations are merged to 100 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 100 unindexed peaks to the CrysAlis peak table (100 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
116 peak differences on 59 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742265!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 114(sub) 116(all), mI(41, 2)    6.56    8.00   18.84  89.89  93.57  89.95 pr:    493.15, r:     986.30
UM TTTSOLUTION  2:   2 102(sub) 116(all), mC(39, 2)   19.60    8.01   13.11  90.08 105.98  89.63 pr:    989.62, r:    1979.24
UM TTTSOLUTION  3:   3 104(sub) 116(all), mC(27, 2)   20.34    8.01   19.67  89.93 112.31  89.84 pr:   1481.71, r:    2963.42
UM TTTSOLUTION  4:   4 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:   5 104(sub) 114(all), mC(39, 2)   28.08    8.01   22.30  90.30  99.72  89.85 pr:   2473.07, r:    4946.15
UM TTTSOLUTION  6:   6 104(sub) 114(all), aP(44, 0)   10.33   10.92   27.10  98.79 100.34  93.19 pr:   2961.85, r:    2961.85
UM TTTSOLUTION  7:   7 109(sub) 114(all), aP(44, 0)   10.34   14.59   23.74  93.41  93.11 104.01 pr:   3460.90, r:    3460.90
Peak table: 116(sub) 116(all)
Best cell:   114 indexed, Niggli mI(41, 2):     6.56     8.00    18.84    89.89    93.57    89.95 prim:    493.15, red:     986.30
UM TTTSOLUTION  1:   8 114(sub) 116(all), mI(41, 2)    6.56    8.00   18.84  89.89  93.57  89.95 pr:    493.15, r:     986.30
UM TTTSOLUTION  2:   9 113(sub) 116(all), mI(39, 2)   13.11    8.00   19.57  89.80 105.98  90.06 pr:    987.37, r:    1974.73
UM TTTSOLUTION  3:  10 104(sub) 116(all), mC(27, 2)   20.34    8.01   19.67  89.93 112.31  89.84 pr:   1481.71, r:    2963.42
UM TTTSOLUTION  4:  11 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:  12 104(sub) 114(all), mC(39, 2)   28.08    8.01   22.30  90.30  99.72  89.85 pr:   2473.07, r:    4946.15
UM TTTSOLUTION  6:  13 112(sub) 114(all), mP(34, 1)   13.78   17.31   14.61  90.81  96.75  90.62 pr:   3460.00, r:    3460.00
UM TTTSOLUTION  7:  14 104(sub) 114(all), aP(44, 0)   10.33   10.92   27.10  98.79 100.34  93.19 pr:   2961.85, r:    2961.85
Peak table: 116(sub) 116(all)
Best cell:   114 indexed, Niggli mI(41, 2):     6.56     8.00    18.84    89.89    93.57    89.95 prim:    493.15, red:     986.30
UM TTTSOLUTION  1:  15 114(sub) 116(all), mI(41, 2)    6.56    8.00   18.84  89.89  93.57  89.95 pr:    493.15, r:     986.30
UM TTTSOLUTION  2:  16 113(sub) 116(all), mI(39, 2)   13.11    8.00   19.57  89.80 105.98  90.06 pr:    987.37, r:    1974.73
UM TTTSOLUTION  3:  17 104(sub) 116(all), mC(27, 2)   20.34    8.01   19.67  89.93 112.31  89.84 pr:   1481.71, r:    2963.42
UM TTTSOLUTION  4:  18 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:  19 104(sub) 114(all), mC(39, 2)   28.08    8.01   22.30  90.30  99.72  89.85 pr:   2473.07, r:    4946.15
UM TTTSOLUTION  6:  20 112(sub) 114(all), mP(34, 1)   13.78   17.31   14.61  90.81  96.75  90.62 pr:   3460.00, r:    3460.00
UM TTTSOLUTION  7:  21 104(sub) 114(all), aP(44, 0)   10.33   10.92   27.10  98.79 100.34  93.19 pr:   2961.85, r:    2961.85
Peak table: 116(sub) 116(all)
Best cell:   114 indexed, Niggli mI(41, 2):     6.56     8.00    18.84    89.89    93.57    89.95 prim:    493.15, red:     986.30
UM TTTSOLUTION  1:  22 114(sub) 116(all), mI(41, 2)    6.56    8.00   18.84  89.89  93.57  89.95 pr:    493.15, r:     986.30
UM TTTSOLUTION  2:  23 113(sub) 116(all), mI(39, 2)   13.11    8.00   19.57  89.80 105.98  90.06 pr:    987.37, r:    1974.73
UM TTTSOLUTION  3:  24 104(sub) 116(all), mC(27, 2)   20.34    8.01   19.67  89.93 112.31  89.84 pr:   1481.71, r:    2963.42
UM TTTSOLUTION  4:  25 112(sub) 114(all), mC(14, 2)   13.11   16.00   19.56  90.12 105.98  89.95 pr:   1972.60, r:    3945.20
UM TTTSOLUTION  5:  26 104(sub) 114(all), mC(39, 2)   28.08    8.01   22.30  90.30  99.72  89.85 pr:   2473.07, r:    4946.15
UM TTTSOLUTION  6:  27 112(sub) 114(all), mP(34, 1)   13.78   17.31   14.61  90.81  96.75  90.62 pr:   3460.00, r:    3460.00
UM TTTSOLUTION  7:  28 104(sub) 114(all), aP(44, 0)   10.33   10.92   27.10  98.79 100.34  93.19 pr:   2961.85, r:    2961.85
Peak table: 116(sub) 116(all)
Best cell:   114 indexed, Niggli mI(41, 2):     6.56     8.00    18.84    89.89    93.57    89.95 prim:    493.15, red:     986.30
Make subset: 0.00000
Make T-vectors: 0.00400
Make unit cell: 0.06528
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002413   -0.002111   (  0.000002    0.000007    0.000001 )
      -0.002379    0.002352   -0.000316   (  0.000003    0.000008    0.000002 )
       0.001962    0.000501   -0.001603   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002426   -0.002116   (  0.000001    0.000008    0.000003 )
      -0.002380    0.002373   -0.000307   (  0.000001    0.000009    0.000003 )
       0.001962    0.000500   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002426   -0.002116   (  0.000001    0.000008    0.000003 )
      -0.002380    0.002373   -0.000307   (  0.000001    0.000009    0.000003 )
       0.001962    0.000500   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002426   -0.002116   (  0.000001    0.000008    0.000003 )
      -0.002380    0.002373   -0.000307   (  0.000001    0.000009    0.000003 )
       0.001962    0.000500   -0.001604   (  0.000001    0.000009    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(12)   7.957(16) 10.559(17)       
      112.37(17)  104.73(15)  89.88(16)  
      V = 490(2) 
   No constraint
   UB - matrix:
       0.001462    0.001368   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002226   -0.002527   -0.000154   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001368   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002226   -0.002527   -0.000154   (  0.000002    0.000008    0.000002 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
       6.553(10)  7.957(14) 18.82(2)        
      89.80(12)  93.66(11)  89.88(13) 
      V = 979(3) 
    unit cell:
       6.541(2)  7.98(3) 18.806(16)       
      90.0      93.54(5) 90.0       
      V = 979(4) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002543   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002543   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
    unit cell:
       6.546(16)  7.915(17) 18.79(3)        
      89.42(17)  93.81(17)  89.70(19) 
      V = 971(3) 
    unit cell:
       6.516(4)  7.96(5) 18.75(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002543   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002543   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
    unit cell:
       6.546(16)  7.915(17) 18.79(3)        
      89.42(17)  93.81(17)  89.70(19) 
      V = 971(3) 
    unit cell:
       6.516(4)  7.96(5) 18.75(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002543   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002231   -0.002543   -0.000151   (  0.000003    0.000008    0.000002 )
      -0.002769   -0.001294   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
    unit cell:
       6.546(16)  7.915(17) 18.79(3)        
      89.42(17)  93.81(17)  89.70(19) 
      V = 971(3) 
    unit cell:
       6.516(4)  7.96(5) 18.75(3)       
      90.0      93.62(8) 90.0     
      V = 971(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:45 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:45 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 464 peaks in the peak location table
464 peak locations are merged to 102 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 102 unindexed peaks to the CrysAlis peak table (102 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
122 peak differences on 59 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742265!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 120(sub) 122(all), mI(41, 2)    6.56    7.96   18.83  89.85  93.61  89.93 pr:    490.30, r:     980.59
UM TTTSOLUTION  2:   2 118(sub) 122(all), mC(27, 2)   20.33    8.00   19.68  89.89 112.29  89.89 pr:   1481.47, r:    2962.93
UM TTTSOLUTION  3:   3 118(sub) 120(all), aP(31, 0)   10.34   10.36   10.59  62.84  82.38  78.66 pr:    987.64, r:     987.64
UM TTTSOLUTION  4:   4 114(sub) 120(all), aP(44, 0)   10.34   10.92   22.01  94.91  91.85  93.33 pr:   2469.34, r:    2469.34
UM TTTSOLUTION  5:   5 118(sub) 120(all), aP(44, 0)   10.92   15.75   18.82  93.86 102.14 108.82 pr:   2962.93, r:    2962.93
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.56     7.96    18.83    89.85    93.61    89.93 prim:    490.30, red:     980.59
UM TTTSOLUTION  1:   6 120(sub) 122(all), mI(41, 2)    6.56    7.96   18.83  89.85  93.61  89.93 pr:    490.30, r:     980.59
UM TTTSOLUTION  2:   7 118(sub) 122(all), mC(27, 2)   20.33    8.00   19.68  89.89 112.29  89.89 pr:   1481.47, r:    2962.93
UM TTTSOLUTION  3:   8 118(sub) 120(all), aP(31, 0)   10.34   10.36   10.59  62.84  82.38  78.66 pr:    987.64, r:     987.64
UM TTTSOLUTION  4:   9 114(sub) 120(all), aP(44, 0)   10.34   10.92   22.01  94.91  91.85  93.33 pr:   2469.34, r:    2469.34
UM TTTSOLUTION  5:  10 118(sub) 120(all), aP(44, 0)   10.92   15.75   18.82  93.86 102.14 108.82 pr:   2962.93, r:    2962.93
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.56     7.96    18.83    89.85    93.61    89.93 prim:    490.30, red:     980.59
UM TTTSOLUTION  1:  11 120(sub) 122(all), mI(41, 2)    6.56    7.96   18.83  89.85  93.61  89.93 pr:    490.30, r:     980.59
UM TTTSOLUTION  2:  12 118(sub) 122(all), mC(27, 2)   20.33    8.00   19.68  89.89 112.29  89.89 pr:   1481.47, r:    2962.93
UM TTTSOLUTION  3:  13 118(sub) 120(all), aP(31, 0)   10.34   10.36   10.59  62.84  82.38  78.66 pr:    987.64, r:     987.64
UM TTTSOLUTION  4:  14 114(sub) 120(all), aP(44, 0)   10.34   10.92   22.01  94.91  91.85  93.33 pr:   2469.34, r:    2469.34
UM TTTSOLUTION  5:  15 118(sub) 120(all), aP(44, 0)   10.92   15.75   18.82  93.86 102.14 108.82 pr:   2962.93, r:    2962.93
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.56     7.96    18.83    89.85    93.61    89.93 prim:    490.30, red:     980.59
UM TTTSOLUTION  1:  16 120(sub) 122(all), mI(41, 2)    6.56    7.96   18.83  89.85  93.61  89.93 pr:    490.30, r:     980.59
UM TTTSOLUTION  2:  17 120(sub) 122(all), mI(39, 2)   13.11    7.96   19.54  89.83 105.95  90.07 pr:    980.59, r:    1961.19
UM TTTSOLUTION  3:  18 118(sub) 122(all), mC(27, 2)   20.33    8.00   19.68  89.89 112.29  89.89 pr:   1481.47, r:    2962.93
UM TTTSOLUTION  4:  19 114(sub) 120(all), aP(44, 0)   10.34   10.92   22.01  94.91  91.85  93.33 pr:   2469.34, r:    2469.34
UM TTTSOLUTION  5:  20 118(sub) 120(all), aP(44, 0)   10.92   15.75   18.82  93.86 102.14 108.82 pr:   2962.93, r:    2962.93
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.56     7.96    18.83    89.85    93.61    89.93 prim:    490.30, red:     980.59
Make subset: 0.00000
Make T-vectors: 0.00387
Make unit cell: 0.04277
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000002    0.000007    0.000001 )
       0.002379    0.002679    0.000309   (  0.000003    0.000008    0.000002 )
      -0.001961    0.002105    0.001602   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(9)   7.961(12) 10.540(12)       
      112.02(12) 104.74(11)  90.07(11)  
      V = 490(1) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000003 )
       0.002379    0.002679    0.000309   (  0.000001    0.000006    0.000003 )
      -0.001961    0.002105    0.001602   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(9)   7.961(12) 10.540(12)       
      112.02(12) 104.74(11)  90.07(11)  
      V = 490(1) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000003 )
       0.002379    0.002679    0.000309   (  0.000001    0.000006    0.000003 )
      -0.001961    0.002105    0.001602   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(9)   7.961(12) 10.540(12)       
      112.02(12) 104.74(11)  90.07(11)  
      V = 490(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000003 )
       0.002379    0.002679    0.000309   (  0.000001    0.000006    0.000003 )
      -0.001961    0.002105    0.001602   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(9)   7.961(12) 10.540(12)       
      112.02(12) 104.74(11)  90.07(11)  
      V = 490(1) 
   No constraint
   UB - matrix:
       0.001462    0.001367   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002225   -0.002524   -0.000154   (  0.000002    0.000008    0.000002 )
      -0.002762   -0.001304   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001367   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002225   -0.002524   -0.000154   (  0.000002    0.000008    0.000002 )
      -0.002762   -0.001304   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       6.556(10)  7.961(14) 18.83(2)        
      89.85(12)  93.61(11)  89.93(13) 
      V = 981(3) 
    unit cell:
       6.546(2)  7.97(3) 18.822(17)       
      90.0      93.51(5) 90.0       
      V = 981(4) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002229   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002229   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
    unit cell:
       6.550(16)  7.921(18) 18.79(3)        
      89.47(17)  93.75(17)  89.79(19) 
      V = 973(3) 
    unit cell:
       6.526(4)  7.96(5) 18.77(3)       
      90.0      93.56(8) 90.0     
      V = 973(6) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002229   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002229   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
    unit cell:
       6.550(16)  7.921(18) 18.79(3)        
      89.47(17)  93.75(17)  89.79(19) 
      V = 973(3) 
    unit cell:
       6.526(4)  7.96(5) 18.77(3)       
      90.0      93.56(8) 90.0     
      V = 973(6) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002229   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000007    0.000001 )
       0.002229   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002767   -0.001297   -0.000803   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
    unit cell:
       6.550(16)  7.921(18) 18.79(3)        
      89.47(17)  93.75(17)  89.79(19) 
      V = 973(3) 
    unit cell:
       6.526(4)  7.96(5) 18.77(3)       
      90.0      93.56(8) 90.0     
      V = 973(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:46 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:46 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 479 peaks in the peak location table
479 peak locations are merged to 105 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 105 unindexed peaks to the CrysAlis peak table (105 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
122 peak differences on 62 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742266!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 112(sub) 122(all), mI(41, 2)    6.55    7.98   18.82  89.96  93.64  89.97 pr:    491.32, r:     982.64
UM TTTSOLUTION  2:   2 118(sub) 122(all), mC(27, 2)   20.33    8.01   19.67  89.94 112.35  89.89 pr:   1480.34, r:    2960.68
UM TTTSOLUTION  3:   3 118(sub) 120(all), aP(31, 0)   10.34   10.35   10.58  62.86  82.33  78.63 pr:    986.89, r:     986.89
UM TTTSOLUTION  4:   4 114(sub) 120(all), aP(44, 0)   10.34   10.92   21.99  94.96  91.82  93.32 pr:   2467.39, r:    2467.39
UM TTTSOLUTION  5:   5 118(sub) 104(all), oF(26, 5)    8.01   20.33   48.51  89.55  90.12  90.11 pr:   1973.79, r:    7895.15
Peak table: 122(sub) 122(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.82    89.96    93.64    89.97 prim:    491.32, red:     982.64
UM TTTSOLUTION  1:   6 112(sub) 122(all), mI(41, 2)    6.55    7.98   18.82  89.96  93.64  89.97 pr:    491.32, r:     982.64
UM TTTSOLUTION  2:   7 118(sub) 122(all), mC(27, 2)   20.33    8.01   19.67  89.94 112.35  89.89 pr:   1480.34, r:    2960.68
UM TTTSOLUTION  3:   8 116(sub) 122(all), mP(33, 1)    6.56    8.01   18.86  90.32  93.54  90.08 pr:    989.20, r:     989.20
UM TTTSOLUTION  4:   9 116(sub) 120(all), mI(39, 2)   18.86    8.01   32.78  89.92  93.54  89.68 pr:   2472.99, r:    4945.98
UM TTTSOLUTION  5:  10 112(sub) 120(all), aP(31, 0)   10.35   14.59   21.20  73.33  82.22  76.00 pr:   2967.73, r:    2967.73
UM TTTSOLUTION  6:  11 116(sub) 120(all), aP(44, 0)   10.36   17.81   21.90  91.30  93.65 101.01 pr:   3956.78, r:    3956.78
UM TTTSOLUTION  7:  12 110(sub) 120(all), aP(31, 0)   10.92   22.34   24.61  65.16  87.04  89.71 pr:   5438.32, r:    5438.32
Peak table: 122(sub) 122(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.82    89.96    93.64    89.97 prim:    491.32, red:     982.64
UM TTTSOLUTION  1:  13 112(sub) 122(all), mI(41, 2)    6.55    7.98   18.82  89.96  93.64  89.97 pr:    491.32, r:     982.64
UM TTTSOLUTION  2:  14 116(sub) 122(all), mC(39, 2)   19.55    8.00   13.11  90.06 105.98  89.86 pr:    986.40, r:    1972.80
UM TTTSOLUTION  3:  15 118(sub) 122(all), mC(27, 2)   20.33    8.01   19.67  89.94 112.35  89.89 pr:   1480.34, r:    2960.68
UM TTTSOLUTION  4:  16 116(sub) 120(all), mI(39, 2)   18.86    8.01   32.78  89.92  93.54  89.68 pr:   2472.99, r:    4945.98
UM TTTSOLUTION  5:  17 112(sub) 120(all), aP(31, 0)   10.35   14.59   21.20  73.33  82.22  76.00 pr:   2967.73, r:    2967.73
UM TTTSOLUTION  6:  18 116(sub) 120(all), aP(44, 0)   10.36   17.81   21.90  91.30  93.65 101.01 pr:   3956.78, r:    3956.78
UM TTTSOLUTION  7:  19 110(sub) 120(all), aP(31, 0)   10.92   22.34   24.61  65.16  87.04  89.71 pr:   5438.32, r:    5438.32
Peak table: 122(sub) 122(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.82    89.96    93.64    89.97 prim:    491.32, red:     982.64
UM TTTSOLUTION  1:  20 112(sub) 122(all), mI(41, 2)    6.55    7.98   18.82  89.96  93.64  89.97 pr:    491.32, r:     982.64
UM TTTSOLUTION  2:  21 116(sub) 122(all), mC(39, 2)   19.55    8.00   13.11  90.06 105.98  89.86 pr:    986.40, r:    1972.80
UM TTTSOLUTION  3:  22 118(sub) 122(all), mC(27, 2)   20.33    8.01   19.67  89.94 112.35  89.89 pr:   1480.34, r:    2960.68
UM TTTSOLUTION  4:  23 116(sub) 120(all), mI(39, 2)   18.86    8.01   32.78  89.92  93.54  89.68 pr:   2472.99, r:    4945.98
UM TTTSOLUTION  5:  24 112(sub) 120(all), aP(31, 0)   10.35   14.59   21.20  73.33  82.22  76.00 pr:   2967.73, r:    2967.73
UM TTTSOLUTION  6:  25 116(sub) 120(all), aP(44, 0)   10.36   17.81   21.90  91.30  93.65 101.01 pr:   3956.78, r:    3956.78
UM TTTSOLUTION  7:  26 110(sub) 120(all), aP(31, 0)   10.92   22.34   24.61  65.16  87.04  89.71 pr:   5438.32, r:    5438.32
Peak table: 122(sub) 122(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.82    89.96    93.64    89.97 prim:    491.32, red:     982.64
Make subset: 0.00000
Make T-vectors: 0.00409
Make unit cell: 0.05880
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000306    0.002114   (  0.000002    0.000007    0.000001 )
       0.002378    0.002675    0.000314   (  0.000003    0.000008    0.000002 )
      -0.001963    0.002102    0.001606   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(9)   7.961(12) 10.531(12)       
      112.02(12) 104.68(11)  90.11(12)  
      V = 490(1) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000002 )
       0.002379    0.002681    0.000309   (  0.000001    0.000007    0.000003 )
      -0.001963    0.002102    0.001605   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(9)   7.961(12) 10.531(12)       
      112.02(12) 104.68(11)  90.11(12)  
      V = 490(1) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000002 )
       0.002379    0.002681    0.000309   (  0.000001    0.000007    0.000003 )
      -0.001963    0.002102    0.001605   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(9)   7.961(12) 10.531(12)       
      112.02(12) 104.68(11)  90.11(12)  
      V = 490(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002116   (  0.000001    0.000005    0.000002 )
       0.002379    0.002681    0.000309   (  0.000001    0.000007    0.000003 )
      -0.001963    0.002102    0.001605   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(9)   7.961(12) 10.531(12)       
      112.02(12) 104.68(11)  90.11(12)  
      V = 490(1) 
   No constraint
   UB - matrix:
       0.001462    0.001367   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000003    0.000008    0.000002 )
      -0.002765   -0.001300   -0.000802   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001367   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000003    0.000008    0.000002 )
      -0.002765   -0.001300   -0.000802   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       6.554(10)  7.961(14) 18.82(2)        
      89.84(12)  93.66(11)  89.89(14) 
      V = 980(3) 
    unit cell:
       6.542(2)  7.98(3) 18.809(16)       
      90.0      93.56(4) 90.0       
      V = 980(4) 
   No constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002768   -0.001293   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002768   -0.001293   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 105 obs out of 105 (total:105,skipped:0) (100.00%)
    unit cell:
       6.548(16)  7.926(17) 18.79(3)        
      89.47(16)  93.78(17)  89.75(19) 
      V = 973(3) 
    unit cell:
       6.521(4)  7.97(5) 18.76(3)       
      90.0      93.59(8) 90.0     
      V = 973(6) 
   No constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002768   -0.001293   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002768   -0.001293   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 105 obs out of 105 (total:105,skipped:0) (100.00%)
    unit cell:
       6.548(16)  7.926(17) 18.79(3)        
      89.47(16)  93.78(17)  89.75(19) 
      V = 973(3) 
    unit cell:
       6.521(4)  7.97(5) 18.76(3)       
      90.0      93.59(8) 90.0     
      V = 973(6) 
   No constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002768   -0.001293   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000003    0.000008    0.000002 )
      -0.002768   -0.001293   -0.000804   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 105 obs out of 105 (total:105,skipped:0) (100.00%)
    unit cell:
       6.548(16)  7.926(17) 18.79(3)        
      89.47(16)  93.78(17)  89.75(19) 
      V = 973(3) 
    unit cell:
       6.521(4)  7.97(5) 18.76(3)       
      90.0      93.59(8) 90.0     
      V = 973(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:46 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 489 peaks in the peak location table
489 peak locations are merged to 106 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 106 unindexed peaks to the CrysAlis peak table (106 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
122 peak differences on 63 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742267!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 120(sub) 122(all), mI(41, 2)    6.55    7.95   18.80  89.66  93.70  89.84 pr:    488.91, r:     977.82
UM TTTSOLUTION  2:   2 118(sub) 122(all), mC(27, 2)   20.32    8.00   19.66  90.00 112.40  89.95 pr:   1476.62, r:    2953.25
UM TTTSOLUTION  3:   3 120(sub) 122(all), aP(31, 0)   10.29   10.32   10.51  82.74  63.34  78.96 pr:    977.82, r:     977.82
UM TTTSOLUTION  4:   4 112(sub) 120(all), aP(44, 0)   10.34   10.92   21.96  94.98  91.91  93.36 pr:   2463.10, r:    2463.10
UM TTTSOLUTION  5:   5 118(sub) 120(all), aP(44, 0)   10.92   15.71   18.81  94.06 102.13 108.77 pr:   2953.25, r:    2953.25
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.55     7.95    18.80    89.66    93.70    89.84 prim:    488.91, red:     977.82
UM TTTSOLUTION  1:   6 120(sub) 122(all), mI(41, 2)    6.55    7.95   18.80  89.66  93.70  89.84 pr:    488.91, r:     977.82
UM TTTSOLUTION  2:   7 118(sub) 122(all), mC(27, 2)   20.32    8.00   19.66  90.00 112.40  89.95 pr:   1476.62, r:    2953.25
UM TTTSOLUTION  3:   8 120(sub) 122(all), aP(31, 0)   10.29   10.32   10.51  82.74  63.34  78.96 pr:    977.82, r:     977.82
UM TTTSOLUTION  4:   9 112(sub) 120(all), aP(44, 0)   10.34   10.92   21.96  94.98  91.91  93.36 pr:   2463.10, r:    2463.10
UM TTTSOLUTION  5:  10 118(sub) 120(all), aP(44, 0)   10.92   15.71   18.81  94.06 102.13 108.77 pr:   2953.25, r:    2953.25
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.55     7.95    18.80    89.66    93.70    89.84 prim:    488.91, red:     977.82
UM TTTSOLUTION  1:  11 120(sub) 122(all), mI(41, 2)    6.55    7.95   18.80  89.66  93.70  89.84 pr:    488.91, r:     977.82
UM TTTSOLUTION  2:  12 118(sub) 122(all), mC(27, 2)   20.32    8.00   19.66  90.00 112.40  89.95 pr:   1476.62, r:    2953.25
UM TTTSOLUTION  3:  13 120(sub) 122(all), aP(31, 0)   10.29   10.32   10.51  82.74  63.34  78.96 pr:    977.82, r:     977.82
UM TTTSOLUTION  4:  14 112(sub) 120(all), aP(44, 0)   10.34   10.92   21.96  94.98  91.91  93.36 pr:   2463.10, r:    2463.10
UM TTTSOLUTION  5:  15 118(sub) 120(all), aP(44, 0)   10.92   15.71   18.81  94.06 102.13 108.77 pr:   2953.25, r:    2953.25
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.55     7.95    18.80    89.66    93.70    89.84 prim:    488.91, red:     977.82
UM TTTSOLUTION  1:  16 120(sub) 122(all), mI(41, 2)    6.55    7.95   18.80  89.66  93.70  89.84 pr:    488.91, r:     977.82
UM TTTSOLUTION  2:  17 120(sub) 122(all), mI(39, 2)   13.10    7.95   19.51  89.62 105.88  90.16 pr:    977.82, r:    1955.65
UM TTTSOLUTION  3:  18 118(sub) 122(all), mC(27, 2)   20.32    8.00   19.66  90.00 112.40  89.95 pr:   1476.62, r:    2953.25
UM TTTSOLUTION  4:  19 112(sub) 120(all), aP(44, 0)   10.34   10.92   21.96  94.98  91.91  93.36 pr:   2463.10, r:    2463.10
UM TTTSOLUTION  5:  20 118(sub) 120(all), aP(44, 0)   10.92   15.71   18.81  94.06 102.13 108.77 pr:   2953.25, r:    2953.25
Peak table: 122(sub) 122(all)
Best cell:   120 indexed, Niggli mI(41, 2):     6.55     7.95    18.80    89.66    93.70    89.84 prim:    488.91, red:     977.82
Make subset: 0.00001
Make T-vectors: 0.00793
Make unit cell: 0.05290
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000002    0.000006    0.000001 )
       0.002380    0.002682    0.000307   (  0.000003    0.000008    0.000002 )
      -0.001963    0.002099    0.001606   (  0.000005    0.000015    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.510(12)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002682    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001963    0.002099    0.001606   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.510(12)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002682    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001963    0.002099    0.001606   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.510(12)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002682    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001963    0.002099    0.001606   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.510(12)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001460    0.001374   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002528   -0.000154   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001460    0.001374   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002528   -0.000154   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       6.552(9)  7.954(13) 18.80(2)        
      89.66(11) 93.70(10)  89.84(12) 
      V = 978(2) 
    unit cell:
       6.531(2)  7.99(3) 18.772(15)       
      90.0      93.57(4) 90.0       
      V = 978(3) 
   No constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002229   -0.002541   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002768   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002229   -0.002541   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002768   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.547(15)  7.923(16) 18.79(3)        
      89.44(16)  93.79(16)  89.70(18) 
      V = 972(3) 
    unit cell:
       6.521(3)  7.96(4) 18.76(3)       
      90.0      93.58(8) 90.0     
      V = 972(6) 
   No constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002229   -0.002541   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002768   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002229   -0.002541   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002768   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.547(15)  7.923(16) 18.79(3)        
      89.44(16)  93.79(16)  89.70(18) 
      V = 972(3) 
    unit cell:
       6.521(3)  7.96(4) 18.76(3)       
      90.0      93.58(8) 90.0     
      V = 972(6) 
   No constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002229   -0.002541   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002768   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001383   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002229   -0.002541   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002768   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.547(15)  7.923(16) 18.79(3)        
      89.44(16)  93.79(16)  89.70(18) 
      V = 972(3) 
    unit cell:
       6.521(3)  7.96(4) 18.76(3)       
      90.0      93.58(8) 90.0     
      V = 972(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 501 peaks in the peak location table
501 peak locations are merged to 110 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 110 unindexed peaks to the CrysAlis peak table (110 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
124 peak differences on 66 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742267!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 112(sub) 124(all), mI(41, 2)    6.55    7.98   18.81  89.82  93.67  89.93 pr:    490.49, r:     980.99
UM TTTSOLUTION  2:   2 110(sub) 124(all), mC(39, 2)   19.55    8.00   13.11  90.01 105.94  89.96 pr:    985.63, r:    1971.25
UM TTTSOLUTION  3:   3 116(sub) 124(all), aP(31, 0)   10.34   10.56   14.59  73.31  76.08  82.42 pr:   1478.41, r:    1478.41
UM TTTSOLUTION  4:   4 116(sub) 124(all), aP(31, 0)   10.55   15.36   15.73  79.19  79.62  88.85 pr:   2462.72, r:    2462.72
Peak table: 124(sub) 124(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.81    89.82    93.67    89.93 prim:    490.49, red:     980.99
UM TTTSOLUTION  1:   5 112(sub) 124(all), mI(41, 2)    6.55    7.98   18.81  89.82  93.67  89.93 pr:    490.49, r:     980.99
UM TTTSOLUTION  2:   6 110(sub) 124(all), mC(39, 2)   19.55    8.00   13.11  90.01 105.94  89.96 pr:    985.63, r:    1971.25
UM TTTSOLUTION  3:   7 110(sub) 124(all), mC(39, 2)   19.51    7.95   19.65  90.18 105.87  89.62 pr:   1465.86, r:    2931.72
UM TTTSOLUTION  4:   8 116(sub) 124(all), aP(31, 0)   10.55   15.36   15.73  79.19  79.62  88.85 pr:   2462.72, r:    2462.72
Peak table: 124(sub) 124(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.81    89.82    93.67    89.93 prim:    490.49, red:     980.99
UM TTTSOLUTION  1:   9 112(sub) 124(all), mI(41, 2)    6.55    7.98   18.81  89.82  93.67  89.93 pr:    490.49, r:     980.99
UM TTTSOLUTION  2:  10 122(sub) 124(all), mI(39, 2)   13.10    7.95   19.51  89.62 105.88  90.16 pr:    977.81, r:    1955.63
UM TTTSOLUTION  3:  11 110(sub) 124(all), mC(39, 2)   19.51    7.95   19.65  90.18 105.87  89.62 pr:   1465.86, r:    2931.72
UM TTTSOLUTION  4:  12 116(sub) 124(all), aP(31, 0)   10.55   15.36   15.73  79.19  79.62  88.85 pr:   2462.72, r:    2462.72
Peak table: 124(sub) 124(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.81    89.82    93.67    89.93 prim:    490.49, red:     980.99
UM TTTSOLUTION  1:  13 112(sub) 124(all), mI(41, 2)    6.55    7.98   18.81  89.82  93.67  89.93 pr:    490.49, r:     980.99
UM TTTSOLUTION  2:  14 122(sub) 124(all), mI(39, 2)   13.10    7.95   19.51  89.62 105.88  90.16 pr:    977.81, r:    1955.63
UM TTTSOLUTION  3:  15 110(sub) 124(all), mC(39, 2)   19.51    7.95   19.65  90.18 105.87  89.62 pr:   1465.86, r:    2931.72
UM TTTSOLUTION  4:  16 116(sub) 124(all), aP(31, 0)   10.55   15.36   15.73  79.19  79.62  88.85 pr:   2462.72, r:    2462.72
Peak table: 124(sub) 124(all)
Best cell:   112 indexed, Niggli mI(41, 2):     6.55     7.98    18.81    89.82    93.67    89.93 prim:    490.49, red:     980.99
Make subset: 0.00000
Make T-vectors: 0.00425
Make unit cell: 0.04810
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000310    0.002116   (  0.000002    0.000006    0.000001 )
       0.002380    0.002675    0.000311   (  0.000002    0.000008    0.000002 )
      -0.001963    0.002100    0.001606   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.509(11)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002682    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001963    0.002099    0.001606   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.509(11)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002682    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001963    0.002099    0.001606   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.509(11)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002682    0.000307   (  0.000001    0.000006    0.000003 )
      -0.001963    0.002099    0.001606   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.954(11) 10.509(11)       
      111.85(11) 104.65(10)  90.16(10)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001460    0.001374   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002528   -0.000154   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001460    0.001374   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002528   -0.000154   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
       6.552(9)  7.954(13) 18.80(2)        
      89.66(11) 93.70(10)  89.84(12) 
      V = 978(2) 
    unit cell:
       6.531(2)  7.99(2) 18.772(15)       
      90.0      93.57(4) 90.0       
      V = 978(3) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002769   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002769   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
       6.548(15)  7.927(16) 18.78(3)        
      89.43(15)  93.79(16)  89.74(18) 
      V = 973(3) 
    unit cell:
       6.523(3)  7.96(4) 18.76(3)       
      90.0      93.58(7) 90.0     
      V = 973(6) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002769   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002769   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
       6.548(15)  7.927(16) 18.78(3)        
      89.43(15)  93.79(16)  89.74(18) 
      V = 973(3) 
    unit cell:
       6.523(3)  7.96(4) 18.76(3)       
      90.0      93.58(7) 90.0     
      V = 973(6) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002769   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000008    0.000002 )
      -0.002769   -0.001291   -0.000804   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
       6.548(15)  7.927(16) 18.78(3)        
      89.43(15)  93.79(16)  89.74(18) 
      V = 973(3) 
    unit cell:
       6.523(3)  7.96(4) 18.76(3)       
      90.0      93.58(7) 90.0     
      V = 973(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 505 peaks in the peak location table
505 peak locations are merged to 111 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 111 unindexed peaks to the CrysAlis peak table (111 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
128 peak differences on 66 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742267!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 126(sub) 128(all), mI(41, 2)    6.55    7.95   18.81  89.70  93.68  89.88 pr:    488.71, r:     977.43
UM TTTSOLUTION  2:   2 123(sub) 128(all), mI(39, 2)   13.11    7.99   19.56  89.93 105.96  90.04 pr:    984.74, r:    1969.47
UM TTTSOLUTION  3:   3 107(sub) 128(all), mC(39, 2)   19.55    7.98   19.67  89.92 105.99  89.97 pr:   1474.80, r:    2949.59
UM TTTSOLUTION  4:   4 123(sub) 128(all), mI(27, 2)   20.33    7.98   26.22  89.97 112.36  90.05 pr:   1965.65, r:    3931.30
UM TTTSOLUTION  5:   5 121(sub) 126(all), aP(44, 0)   10.92   17.27   17.84 115.23  91.40 101.75 pr:   2955.77, r:    2955.77
UM TTTSOLUTION  6:   6 119(sub) 126(all), aP(31, 0)   10.32   18.45   19.54  70.42  79.86  81.79 pr:   3436.74, r:    3436.74
UM TTTSOLUTION  7:   7 119(sub) 126(all), aP(31, 0)   17.24   17.79   18.45  62.55  67.30  64.93 pr:   4418.66, r:    4418.66
Peak table: 128(sub) 128(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.70    93.68    89.88 prim:    488.71, red:     977.43
UM TTTSOLUTION  1:   8 126(sub) 128(all), mI(41, 2)    6.55    7.95   18.81  89.70  93.68  89.88 pr:    488.71, r:     977.43
UM TTTSOLUTION  2:   9 123(sub) 128(all), mI(39, 2)   13.11    7.99   19.56  89.93 105.96  90.04 pr:    984.74, r:    1969.47
UM TTTSOLUTION  3:  10 123(sub) 128(all), mI(27, 2)   20.33    7.98   26.22  89.97 112.36  90.05 pr:   1965.65, r:    3931.30
UM TTTSOLUTION  4:  11 124(sub) 126(all), mI(25, 2)    6.55   23.96   18.83  89.98  93.59  90.04 pr:   1475.76, r:    2951.52
UM TTTSOLUTION  5:  12 121(sub) 126(all), aP(44, 0)   10.92   17.27   17.84 115.23  91.40 101.75 pr:   2955.77, r:    2955.77
UM TTTSOLUTION  6:  13 119(sub) 126(all), aP(31, 0)   10.32   18.45   19.54  70.42  79.86  81.79 pr:   3436.74, r:    3436.74
UM TTTSOLUTION  7:  14 119(sub) 126(all), aP(31, 0)   17.24   17.79   18.45  62.55  67.30  64.93 pr:   4418.66, r:    4418.66
Peak table: 128(sub) 128(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.70    93.68    89.88 prim:    488.71, red:     977.43
UM TTTSOLUTION  1:  15 126(sub) 128(all), mI(41, 2)    6.55    7.95   18.81  89.70  93.68  89.88 pr:    488.71, r:     977.43
UM TTTSOLUTION  2:  16 123(sub) 128(all), mI(39, 2)   13.11    7.99   19.56  89.93 105.96  90.04 pr:    984.74, r:    1969.47
UM TTTSOLUTION  3:  17 123(sub) 128(all), mI(27, 2)   20.33    7.98   26.22  89.97 112.36  90.05 pr:   1965.65, r:    3931.30
UM TTTSOLUTION  4:  18 124(sub) 126(all), mI(25, 2)    6.55   23.96   18.83  89.98  93.59  90.04 pr:   1475.76, r:    2951.52
UM TTTSOLUTION  5:  19 124(sub) 126(all), aP(31, 0)   10.56   15.36   15.71  79.23  79.55  88.83 pr:   2459.60, r:    2459.60
UM TTTSOLUTION  6:  20 121(sub) 126(all), aP(44, 0)   10.92   17.27   17.84 115.23  91.40 101.75 pr:   2955.77, r:    2955.77
UM TTTSOLUTION  7:  21 119(sub) 126(all), aP(31, 0)   10.32   18.45   19.54  70.42  79.86  81.79 pr:   3436.74, r:    3436.74
Peak table: 128(sub) 128(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.70    93.68    89.88 prim:    488.71, red:     977.43
UM TTTSOLUTION  1:  22 126(sub) 128(all), mI(41, 2)    6.55    7.95   18.81  89.70  93.68  89.88 pr:    488.71, r:     977.43
UM TTTSOLUTION  2:  23 123(sub) 128(all), mI(39, 2)   13.11    7.99   19.56  89.93 105.96  90.04 pr:    984.74, r:    1969.47
UM TTTSOLUTION  3:  24 123(sub) 128(all), mI(27, 2)   20.33    7.98   26.22  89.97 112.36  90.05 pr:   1965.65, r:    3931.30
UM TTTSOLUTION  4:  25 124(sub) 126(all), mI(25, 2)    6.55   23.96   18.83  89.98  93.59  90.04 pr:   1475.76, r:    2951.52
UM TTTSOLUTION  5:  26 124(sub) 126(all), aP(31, 0)   10.56   15.36   15.71  79.23  79.55  88.83 pr:   2459.60, r:    2459.60
UM TTTSOLUTION  6:  27 121(sub) 126(all), aP(44, 0)   10.92   17.27   17.84 115.23  91.40 101.75 pr:   2955.77, r:    2955.77
UM TTTSOLUTION  7:  28 119(sub) 126(all), aP(31, 0)   10.32   18.45   19.54  70.42  79.86  81.79 pr:   3436.74, r:    3436.74
Peak table: 128(sub) 128(all)
Best cell:   126 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.70    93.68    89.88 prim:    488.71, red:     977.43
Make subset: 0.00000
Make T-vectors: 0.00450
Make unit cell: 0.08218
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000002    0.000006    0.000001 )
       0.002380    0.002683    0.000307   (  0.000002    0.000008    0.000002 )
      -0.001962    0.002104    0.001604   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.947(10) 10.516(11)       
      111.88(11) 104.68(10)  90.12(10)  
      V = 488.7(10) 
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002683    0.000307   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002104    0.001604   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.947(10) 10.516(11)       
      111.88(11) 104.68(10)  90.12(10)  
      V = 488.7(10) 
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002683    0.000307   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002104    0.001604   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.947(10) 10.516(11)       
      111.88(11) 104.68(10)  90.12(10)  
      V = 488.7(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000005    0.000002 )
       0.002380    0.002683    0.000307   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002104    0.001604   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.552(8)   7.947(10) 10.516(11)       
      111.88(11) 104.68(10)  90.12(10)  
      V = 488.7(10) 
   No constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002529   -0.000153   (  0.000002    0.000007    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002529   -0.000153   (  0.000002    0.000007    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
    unit cell:
       6.552(9)  7.947(12) 18.81(2)        
      89.70(11) 93.68(10)  89.88(12) 
      V = 977(2) 
    unit cell:
       6.532(2)  7.98(2) 18.777(15)       
      90.0      93.57(4) 90.0       
      V = 977(3) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002538   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001295   -0.000803   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002538   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001295   -0.000803   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
    unit cell:
       6.549(14)  7.923(16) 18.79(3)        
      89.45(15)  93.77(16)  89.79(17) 
      V = 973(3) 
    unit cell:
       6.523(3)  7.96(4) 18.77(3)       
      90.0      93.58(7) 90.0     
      V = 973(5) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002538   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001295   -0.000803   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002538   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001295   -0.000803   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
    unit cell:
       6.549(14)  7.923(16) 18.79(3)        
      89.45(15)  93.77(16)  89.79(17) 
      V = 973(3) 
    unit cell:
       6.523(3)  7.96(4) 18.77(3)       
      90.0      93.58(7) 90.0     
      V = 973(5) 
   No constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002538   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001295   -0.000803   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001459    0.001384   -0.001060   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002538   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001295   -0.000803   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 111 obs out of 111 (total:111,skipped:0) (100.00%)
    unit cell:
       6.549(14)  7.923(16) 18.79(3)        
      89.45(15)  93.77(16)  89.79(17) 
      V = 973(3) 
    unit cell:
       6.523(3)  7.96(4) 18.77(3)       
      90.0      93.58(7) 90.0     
      V = 973(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:48 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:48 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 515 peaks in the peak location table
515 peak locations are merged to 115 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 115 unindexed peaks to the CrysAlis peak table (115 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
134 peak differences on 68 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742268!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 132(sub) 134(all), mI(41, 2)    6.55    7.95   18.82  89.76  93.61  89.95 pr:    489.21, r:     978.43
UM TTTSOLUTION  2:   2 127(sub) 134(all), mI(39, 2)   13.11    7.97   19.56  89.97 105.99  89.94 pr:    982.39, r:    1964.78
UM TTTSOLUTION  3:   3 127(sub) 134(all), mI(27, 2)   18.84    7.97   19.67  90.06  93.56  89.94 pr:   1473.59, r:    2947.17
UM TTTSOLUTION  4:   4 126(sub) 132(all), aP(31, 0)   13.77   14.59   15.95  74.05  73.15  87.75 pr:   2947.36, r:    2947.36
UM TTTSOLUTION  5:   5 123(sub) 128(all), aP(44, 0)   10.31   10.92   17.81  91.40 100.84  93.33 pr:   1965.24, r:    1965.24
UM TTTSOLUTION  6:   6 123(sub) 128(all), aP(44, 0)   10.31   14.59   17.81 102.46 100.84 103.98 pr:   2456.55, r:    2456.55
Peak table: 134(sub) 134(all)
Best cell:   132 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.76    93.61    89.95 prim:    489.21, red:     978.43
UM TTTSOLUTION  1:   7 132(sub) 134(all), mI(41, 2)    6.55    7.95   18.82  89.76  93.61  89.95 pr:    489.21, r:     978.43
UM TTTSOLUTION  2:   8 127(sub) 134(all), mI(39, 2)   13.11    7.97   19.56  89.97 105.99  89.94 pr:    982.39, r:    1964.78
UM TTTSOLUTION  3:   9 127(sub) 134(all), mI(27, 2)   18.84    7.97   19.67  90.06  93.56  89.94 pr:   1473.59, r:    2947.17
UM TTTSOLUTION  4:  10 126(sub) 132(all), aP(31, 0)   13.77   14.59   15.95  74.05  73.15  87.75 pr:   2947.36, r:    2947.36
UM TTTSOLUTION  5:  11 123(sub) 128(all), aP(44, 0)   10.31   10.92   17.81  91.40 100.84  93.33 pr:   1965.24, r:    1965.24
UM TTTSOLUTION  6:  12 123(sub) 128(all), aP(44, 0)   10.31   14.59   17.81 102.46 100.84 103.98 pr:   2456.55, r:    2456.55
Peak table: 134(sub) 134(all)
Best cell:   132 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.76    93.61    89.95 prim:    489.21, red:     978.43
UM TTTSOLUTION  1:  13 132(sub) 134(all), mI(41, 2)    6.55    7.95   18.82  89.76  93.61  89.95 pr:    489.21, r:     978.43
UM TTTSOLUTION  2:  14 127(sub) 134(all), mI(39, 2)   13.11    7.97   19.56  89.97 105.99  89.94 pr:    982.39, r:    1964.78
UM TTTSOLUTION  3:  15 127(sub) 134(all), mI(27, 2)   18.84    7.97   19.67  90.06  93.56  89.94 pr:   1473.59, r:    2947.17
UM TTTSOLUTION  4:  16 126(sub) 132(all), aP(31, 0)   13.77   14.59   15.95  74.05  73.15  87.75 pr:   2947.36, r:    2947.36
UM TTTSOLUTION  5:  17 123(sub) 128(all), aP(44, 0)   10.31   10.92   17.81  91.40 100.84  93.33 pr:   1965.24, r:    1965.24
UM TTTSOLUTION  6:  18 123(sub) 128(all), aP(44, 0)   10.31   14.59   17.81 102.46 100.84 103.98 pr:   2456.55, r:    2456.55
Peak table: 134(sub) 134(all)
Best cell:   132 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.76    93.61    89.95 prim:    489.21, red:     978.43
UM TTTSOLUTION  1:  19 132(sub) 134(all), mI(41, 2)    6.55    7.95   18.82  89.76  93.61  89.95 pr:    489.21, r:     978.43
UM TTTSOLUTION  2:  20 127(sub) 134(all), mI(39, 2)   13.11    7.97   19.56  89.97 105.99  89.94 pr:    982.39, r:    1964.78
UM TTTSOLUTION  3:  21 127(sub) 134(all), mI(27, 2)   18.84    7.97   19.67  90.06  93.56  89.94 pr:   1473.59, r:    2947.17
UM TTTSOLUTION  4:  22 126(sub) 132(all), aP(31, 0)   13.77   14.59   15.95  74.05  73.15  87.75 pr:   2947.36, r:    2947.36
UM TTTSOLUTION  5:  23 123(sub) 128(all), aP(44, 0)   10.31   10.92   17.81  91.40 100.84  93.33 pr:   1965.24, r:    1965.24
UM TTTSOLUTION  6:  24 123(sub) 128(all), aP(44, 0)   10.31   14.59   17.81 102.46 100.84 103.98 pr:   2456.55, r:    2456.55
Peak table: 134(sub) 134(all)
Best cell:   132 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.76    93.61    89.95 prim:    489.21, red:     978.43
Make subset: 0.00000
Make T-vectors: 0.00422
Make unit cell: 0.06501
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000316    0.002116   (  0.000002    0.000006    0.000001 )
       0.002379    0.002683    0.000309   (  0.000002    0.000007    0.000002 )
      -0.001962    0.002105    0.001603   (  0.000004    0.000014    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.946(11) 10.530(13)       
      111.92(12) 104.75(11)  90.05(11)  
      V = 489(1) 
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000316    0.002116   (  0.000001    0.000006    0.000003 )
       0.002379    0.002683    0.000309   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002105    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.946(11) 10.530(13)       
      111.92(12) 104.75(11)  90.05(11)  
      V = 489(1) 
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000316    0.002116   (  0.000001    0.000006    0.000003 )
       0.002379    0.002683    0.000309   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002105    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.946(11) 10.530(13)       
      111.92(12) 104.75(11)  90.05(11)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000316    0.002116   (  0.000001    0.000006    0.000003 )
       0.002379    0.002683    0.000309   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002105    0.001603   (  0.000001    0.000006    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.946(11) 10.530(13)       
      111.92(12) 104.75(11)  90.05(11)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001463    0.001373   -0.001058   (  0.000002    0.000007    0.000001 )
       0.002224   -0.002528   -0.000154   (  0.000002    0.000007    0.000002 )
      -0.002763   -0.001303   -0.000801   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001373   -0.001058   (  0.000002    0.000007    0.000001 )
       0.002224   -0.002528   -0.000154   (  0.000002    0.000007    0.000002 )
      -0.002763   -0.001303   -0.000801   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
       6.555(10)  7.946(13) 18.82(2)        
      89.76(12)  93.61(11)  89.95(13) 
      V = 978(3) 
    unit cell:
       6.5366(19)  7.98(2) 18.791(14)       
      90.0        93.54(4) 90.0       
      V = 978(3) 
   No constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001293   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001293   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
    unit cell:
       6.548(14)  7.936(15) 18.80(3)        
      89.61(15)  93.76(15)  89.70(17) 
      V = 975(3) 
    unit cell:
       6.529(3)  7.96(4) 18.80(3)       
      90.0      93.51(7) 90.0     
      V = 975(5) 
   No constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001293   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001293   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
    unit cell:
       6.548(14)  7.936(15) 18.80(3)        
      89.61(15)  93.76(15)  89.70(17) 
      V = 975(3) 
    unit cell:
       6.529(3)  7.96(4) 18.80(3)       
      90.0      93.51(7) 90.0     
      V = 975(5) 
   No constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001293   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000007    0.000002 )
      -0.002768   -0.001293   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 115 obs out of 115 (total:115,skipped:0) (100.00%)
    unit cell:
       6.548(14)  7.936(15) 18.80(3)        
      89.61(15)  93.76(15)  89.70(17) 
      V = 975(3) 
    unit cell:
       6.529(3)  7.96(4) 18.80(3)       
      90.0      93.51(7) 90.0     
      V = 975(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:48 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:48 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 525 peaks in the peak location table
525 peak locations are merged to 117 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 117 unindexed peaks to the CrysAlis peak table (117 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
132 peak differences on 70 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742268!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 125(sub) 132(all), mI(41, 2)    6.55    7.95   18.81  89.75  93.65  89.92 pr:    489.30, r:     978.60
UM TTTSOLUTION  2:   2 129(sub) 132(all), mI(39, 2)   13.11    7.96   19.54  89.85 105.93  90.04 pr:    980.65, r:    1961.29
UM TTTSOLUTION  3:   3 128(sub) 132(all), aP(31, 0)   10.33   10.56   14.59  73.31  76.04  82.50 pr:   1476.51, r:    1476.51
UM TTTSOLUTION  4:   4 126(sub) 130(all), aP(44, 0)   10.92   13.11   15.47 100.08 100.25 110.75 pr:   1968.40, r:    1968.40
Peak table: 132(sub) 132(all)
Best cell:   125 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.75    93.65    89.92 prim:    489.30, red:     978.60
UM TTTSOLUTION  1:   5 125(sub) 132(all), mI(41, 2)    6.55    7.95   18.81  89.75  93.65  89.92 pr:    489.30, r:     978.60
UM TTTSOLUTION  2:   6 129(sub) 132(all), mI(39, 2)   13.11    7.96   19.54  89.85 105.93  90.04 pr:    980.65, r:    1961.29
UM TTTSOLUTION  3:   7 128(sub) 132(all), aP(31, 0)   10.33   10.56   14.59  73.31  76.04  82.50 pr:   1476.51, r:    1476.51
UM TTTSOLUTION  4:   8 126(sub) 130(all), aP(44, 0)   10.92   13.11   15.47 100.08 100.25 110.75 pr:   1968.40, r:    1968.40
UM TTTSOLUTION  5:   9 128(sub) 130(all), aP(31, 0)   13.77   14.59   15.71  69.40  88.70  87.75 pr:   2953.02, r:    2953.02
Peak table: 132(sub) 132(all)
Best cell:   125 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.75    93.65    89.92 prim:    489.30, red:     978.60
UM TTTSOLUTION  1:  10 125(sub) 132(all), mI(41, 2)    6.55    7.95   18.81  89.75  93.65  89.92 pr:    489.30, r:     978.60
UM TTTSOLUTION  2:  11 129(sub) 132(all), mI(39, 2)   13.11    7.96   19.54  89.85 105.93  90.04 pr:    980.65, r:    1961.29
UM TTTSOLUTION  3:  12 128(sub) 132(all), aP(31, 0)   10.33   10.56   14.59  73.31  76.04  82.50 pr:   1476.51, r:    1476.51
UM TTTSOLUTION  4:  13 126(sub) 130(all), aP(44, 0)   10.92   13.11   15.47 100.08 100.25 110.75 pr:   1968.40, r:    1968.40
UM TTTSOLUTION  5:  14 128(sub) 130(all), aP(31, 0)   13.77   14.59   15.71  69.40  88.70  87.75 pr:   2953.02, r:    2953.02
Peak table: 132(sub) 132(all)
Best cell:   125 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.75    93.65    89.92 prim:    489.30, red:     978.60
UM TTTSOLUTION  1:  15 125(sub) 132(all), mI(41, 2)    6.55    7.95   18.81  89.75  93.65  89.92 pr:    489.30, r:     978.60
UM TTTSOLUTION  2:  16 129(sub) 132(all), mI(39, 2)   13.11    7.96   19.54  89.85 105.93  90.04 pr:    980.65, r:    1961.29
UM TTTSOLUTION  3:  17 128(sub) 132(all), mC(27, 2)   20.33    8.00   19.67  89.89 112.33  89.96 pr:   1479.61, r:    2959.22
UM TTTSOLUTION  4:  18 126(sub) 130(all), aP(44, 0)   10.92   13.11   15.47 100.08 100.25 110.75 pr:   1968.40, r:    1968.40
UM TTTSOLUTION  5:  19 127(sub) 130(all), aP(31, 0)   10.56   15.38   15.73  79.09  79.55  88.81 pr:   2466.24, r:    2466.24
UM TTTSOLUTION  6:  20 128(sub) 130(all), aP(31, 0)   13.77   14.59   15.71  69.40  88.70  87.75 pr:   2953.02, r:    2953.02
Peak table: 132(sub) 132(all)
Best cell:   125 indexed, Niggli mI(41, 2):     6.55     7.95    18.81    89.75    93.65    89.92 prim:    489.30, red:     978.60
Make subset: 0.00000
Make T-vectors: 0.00428
Make unit cell: 0.05116
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000313    0.002117   (  0.000002    0.000006    0.000001 )
       0.002380    0.002681    0.000308   (  0.000002    0.000007    0.000002 )
      -0.001962    0.002104    0.001604   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.962(11) 10.533(11)       
      112.01(11) 104.73(10)  90.04(10)  
      V = 490(1) 
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000005    0.000002 )
       0.002379    0.002678    0.000310   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002104    0.001604   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.962(11) 10.533(11)       
      112.01(11) 104.73(10)  90.04(10)  
      V = 490(1) 
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000005    0.000002 )
       0.002379    0.002678    0.000310   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002104    0.001604   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.962(11) 10.533(11)       
      112.01(11) 104.73(10)  90.04(10)  
      V = 490(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000005    0.000002 )
       0.002379    0.002678    0.000310   (  0.000001    0.000006    0.000003 )
      -0.001962    0.002104    0.001604   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(8)   7.962(11) 10.533(11)       
      112.01(11) 104.73(10)  90.04(10)  
      V = 490(1) 
   No constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002224   -0.002523   -0.000155   (  0.000002    0.000007    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000002    0.000006    0.000001 )
       0.002224   -0.002523   -0.000155   (  0.000002    0.000007    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 132 obs out of 132 (total:132,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.962(12) 18.82(2)        
      89.81(11) 93.63(10)  89.96(12) 
      V = 980(2) 
    unit cell:
       6.5403(19)  7.99(2) 18.800(15)       
      90.0        93.55(4) 90.0       
      V = 980(3) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002538   -0.000152   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001295   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002538   -0.000152   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001295   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 117 obs out of 117 (total:117,skipped:0) (100.00%)
    unit cell:
       6.550(13)  7.931(15) 18.80(3)        
      89.58(14)  93.73(15)  89.75(16) 
      V = 975(3) 
    unit cell:
       6.531(3)  7.95(4) 18.80(3)       
      90.0      93.50(7) 90.0     
      V = 975(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002538   -0.000152   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001295   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002538   -0.000152   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001295   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 117 obs out of 117 (total:117,skipped:0) (100.00%)
    unit cell:
       6.550(13)  7.931(15) 18.80(3)        
      89.58(14)  93.73(15)  89.75(16) 
      V = 975(3) 
    unit cell:
       6.531(3)  7.95(4) 18.80(3)       
      90.0      93.50(7) 90.0     
      V = 975(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002538   -0.000152   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001295   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000006    0.000001 )
       0.002227   -0.002538   -0.000152   (  0.000002    0.000007    0.000001 )
      -0.002766   -0.001295   -0.000803   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 117 obs out of 117 (total:117,skipped:0) (100.00%)
    unit cell:
       6.550(13)  7.931(15) 18.80(3)        
      89.58(14)  93.73(15)  89.75(16) 
      V = 975(3) 
    unit cell:
       6.531(3)  7.95(4) 18.80(3)       
      90.0      93.50(7) 90.0     
      V = 975(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:49 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:49 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 536 peaks in the peak location table
536 peak locations are merged to 121 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 121 unindexed peaks to the CrysAlis peak table (121 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
144 peak differences on 71 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742269!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 142(sub) 144(all), mI(41, 2)    6.55    7.99   18.84  89.94  93.61  90.05 pr:    492.33, r:     984.66
UM TTTSOLUTION  2:   2 141(sub) 144(all), mI(39, 2)   13.11    7.99   19.56  89.92 105.93  89.95 pr:    985.20, r:    1970.40
UM TTTSOLUTION  3:   3 141(sub) 144(all), mI(27, 2)   19.66    7.99   18.85  90.10  93.61  89.95 pr:   1477.80, r:    2955.59
UM TTTSOLUTION  4:   4 142(sub) 144(all), mI(27, 2)   19.55    7.99   26.22  90.05 105.93  90.04 pr:   1969.31, r:    3938.62
UM TTTSOLUTION  5:   5 129(sub) 142(all), aP(44, 0)   10.36   14.60   17.81 102.46 101.04 103.76 pr:   2470.12, r:    2470.12
UM TTTSOLUTION  6:   6 140(sub) 142(all), aP(44, 0)   10.92   15.76   18.81  93.92 102.13 108.82 pr:   2963.21, r:    2963.21
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.94    93.61    90.05 prim:    492.33, red:     984.66
UM TTTSOLUTION  1:   7 142(sub) 144(all), mI(41, 2)    6.55    7.99   18.84  89.94  93.61  90.05 pr:    492.33, r:     984.66
UM TTTSOLUTION  2:   8 141(sub) 144(all), mI(39, 2)   13.11    7.99   19.56  89.92 105.93  89.95 pr:    985.20, r:    1970.40
UM TTTSOLUTION  3:   9 141(sub) 144(all), mI(27, 2)   19.66    7.99   18.85  90.10  93.61  89.95 pr:   1477.80, r:    2955.59
UM TTTSOLUTION  4:  10 142(sub) 144(all), mI(27, 2)   19.55    7.99   26.22  90.05 105.93  90.04 pr:   1969.31, r:    3938.62
UM TTTSOLUTION  5:  11 142(sub) 144(all), mI(39, 2)   18.84    7.99   32.77  89.95  93.61  90.06 pr:   2461.64, r:    4923.28
UM TTTSOLUTION  6:  12 140(sub) 142(all), aP(44, 0)   10.92   15.76   18.81  93.92 102.13 108.82 pr:   2963.21, r:    2963.21
UM TTTSOLUTION  7:  13 127(sub) 142(all), aP(31, 0)   15.37   15.47   15.77  74.23  79.04  75.18 pr:   3458.85, r:    3458.85
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.94    93.61    90.05 prim:    492.33, red:     984.66
UM TTTSOLUTION  1:  14 142(sub) 144(all), mI(41, 2)    6.55    7.99   18.84  89.94  93.61  90.05 pr:    492.33, r:     984.66
UM TTTSOLUTION  2:  15 141(sub) 144(all), mI(39, 2)   13.11    7.99   19.56  89.92 105.93  89.95 pr:    985.20, r:    1970.40
UM TTTSOLUTION  3:  16 141(sub) 144(all), mI(27, 2)   19.66    7.99   18.85  90.10  93.61  89.95 pr:   1477.80, r:    2955.59
UM TTTSOLUTION  4:  17 142(sub) 144(all), mI(27, 2)   19.55    7.99   26.22  90.05 105.93  90.04 pr:   1969.31, r:    3938.62
UM TTTSOLUTION  5:  18 142(sub) 144(all), mI(39, 2)   18.84    7.99   32.77  89.95  93.61  90.06 pr:   2461.64, r:    4923.28
UM TTTSOLUTION  6:  19 140(sub) 142(all), aP(44, 0)   10.92   15.76   18.81  93.92 102.13 108.82 pr:   2963.21, r:    2963.21
UM TTTSOLUTION  7:  20 127(sub) 142(all), aP(31, 0)   15.37   15.47   15.77  74.23  79.04  75.18 pr:   3458.85, r:    3458.85
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.94    93.61    90.05 prim:    492.33, red:     984.66
UM TTTSOLUTION  1:  21 142(sub) 144(all), mI(41, 2)    6.55    7.99   18.84  89.94  93.61  90.05 pr:    492.33, r:     984.66
UM TTTSOLUTION  2:  22 141(sub) 144(all), mI(39, 2)   13.11    7.99   19.56  89.92 105.93  89.95 pr:    985.20, r:    1970.40
UM TTTSOLUTION  3:  23 141(sub) 144(all), mI(27, 2)   19.66    7.99   18.85  90.10  93.61  89.95 pr:   1477.80, r:    2955.59
UM TTTSOLUTION  4:  24 142(sub) 144(all), mI(27, 2)   19.55    7.99   26.22  90.05 105.93  90.04 pr:   1969.31, r:    3938.62
UM TTTSOLUTION  5:  25 142(sub) 144(all), mI(39, 2)   18.84    7.99   32.77  89.95  93.61  90.06 pr:   2461.64, r:    4923.28
UM TTTSOLUTION  6:  26 140(sub) 142(all), aP(44, 0)   10.92   15.76   18.81  93.92 102.13 108.82 pr:   2963.21, r:    2963.21
UM TTTSOLUTION  7:  27 127(sub) 142(all), aP(31, 0)   15.37   15.47   15.77  74.23  79.04  75.18 pr:   3458.85, r:    3458.85
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.55     7.99    18.84    89.94    93.61    90.05 prim:    492.33, red:     984.66
Make subset: 0.00000
Make T-vectors: 0.00531
Make unit cell: 0.05583
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002412   -0.002112   (  0.000002    0.000006    0.000001 )
       0.002378   -0.002361   -0.000312   (  0.000002    0.000007    0.000001 )
      -0.001962   -0.000499   -0.001604   (  0.000004    0.000013    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.554(10)  7.991(13) 10.558(14)       
      67.80(14)  75.26(12)  89.95(13)  
      V = 492(1) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002412   -0.002112   (  0.000001    0.000007    0.000002 )
       0.002378   -0.002361   -0.000312   (  0.000001    0.000007    0.000003 )
      -0.001962   -0.000499   -0.001604   (  0.000001    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.554(10)  7.991(13) 10.558(14)       
      67.80(14)  75.26(12)  89.95(13)  
      V = 492(1) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002412   -0.002112   (  0.000001    0.000007    0.000002 )
       0.002378   -0.002361   -0.000312   (  0.000001    0.000007    0.000003 )
      -0.001962   -0.000499   -0.001604   (  0.000001    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.554(10)  7.991(13) 10.558(14)       
      67.80(14)  75.26(12)  89.95(13)  
      V = 492(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002412   -0.002112   (  0.000001    0.000007    0.000002 )
       0.002378   -0.002361   -0.000312   (  0.000001    0.000007    0.000003 )
      -0.001962   -0.000499   -0.001604   (  0.000001    0.000007    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.554(10)  7.991(13) 10.558(14)       
      67.80(14)  75.26(12)  89.95(13)  
      V = 492(1) 
   No constraint
   UB - matrix:
      -0.001465    0.001356    0.001056   (  0.000002    0.000005    0.000001 )
      -0.002222   -0.002517    0.000156   (  0.000002    0.000006    0.000001 )
       0.002764   -0.001301    0.000802   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001465    0.001356    0.001056   (  0.000002    0.000005    0.000001 )
      -0.002222   -0.002517    0.000156   (  0.000002    0.000006    0.000001 )
       0.002764   -0.001301    0.000802   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
    unit cell:
       6.554(8)  7.991(11) 18.84(2)        
      89.94(10) 93.61(9)   90.05(11) 
      V = 985(2) 
    unit cell:
       6.5567(17)  7.982(17) 18.849(13)       
      90.0        93.54(4)   90.0       
      V = 985(2) 
   No constraint
   UB - matrix:
      -0.001463    0.001372    0.001058   (  0.000002    0.000005    0.000001 )
      -0.002226   -0.002534    0.000153   (  0.000002    0.000007    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001463    0.001372    0.001058   (  0.000002    0.000005    0.000001 )
      -0.002226   -0.002534    0.000153   (  0.000002    0.000007    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 121 obs out of 121 (total:121,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.942(15) 18.82(3)        
      90.29(14)  93.68(14)  90.19(16) 
      V = 977(3) 
    unit cell:
       6.538(3)  7.95(4) 18.82(2)       
      90.0      93.49(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
      -0.001463    0.001372    0.001058   (  0.000002    0.000005    0.000001 )
      -0.002226   -0.002534    0.000153   (  0.000002    0.000007    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001463    0.001372    0.001058   (  0.000002    0.000005    0.000001 )
      -0.002226   -0.002534    0.000153   (  0.000002    0.000007    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 121 obs out of 121 (total:121,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.942(15) 18.82(3)        
      90.29(14)  93.68(14)  90.19(16) 
      V = 977(3) 
    unit cell:
       6.538(3)  7.95(4) 18.82(2)       
      90.0      93.49(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
      -0.001463    0.001372    0.001058   (  0.000002    0.000005    0.000001 )
      -0.002226   -0.002534    0.000153   (  0.000002    0.000007    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001463    0.001372    0.001058   (  0.000002    0.000005    0.000001 )
      -0.002226   -0.002534    0.000153   (  0.000002    0.000007    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 121 obs out of 121 (total:121,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.942(15) 18.82(3)        
      90.29(14)  93.68(14)  90.19(16) 
      V = 977(3) 
    unit cell:
       6.538(3)  7.95(4) 18.82(2)       
      90.0      93.49(7) 90.0     
      V = 977(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:49 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:49 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 548 peaks in the peak location table
548 peak locations are merged to 122 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 122 unindexed peaks to the CrysAlis peak table (122 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
138 peak differences on 73 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742269!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 134(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.76  93.62  89.85 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:   2 131(sub) 138(all), mC(39, 2)   19.57    7.95   13.11  90.00 106.00  89.97 pr:    980.65, r:    1961.30
UM TTTSOLUTION  3:   3 134(sub) 138(all), mC(27, 2)   20.34    7.96   19.67  90.02 112.31  89.99 pr:   1472.51, r:    2945.01
UM TTTSOLUTION  4:   4 123(sub) 138(all), aP(31, 0)   10.31   13.78   14.59  83.23  75.94  78.22 pr:   1963.95, r:    1963.95
Peak table: 138(sub) 138(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.76    93.62    89.85 prim:    488.14, red:     976.28
UM TTTSOLUTION  1:   5 134(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.76  93.62  89.85 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:   6 131(sub) 138(all), mC(39, 2)   19.57    7.95   13.11  90.00 106.00  89.97 pr:    980.65, r:    1961.30
UM TTTSOLUTION  3:   7 134(sub) 138(all), mC(27, 2)   20.34    7.96   19.67  90.02 112.31  89.99 pr:   1472.51, r:    2945.01
UM TTTSOLUTION  4:   8 136(sub) 138(all), aP(44, 0)   10.30   10.53   18.41  94.02  97.97  97.20 pr:   1953.35, r:    1953.35
UM TTTSOLUTION  5:   9 129(sub) 136(all), aP(31, 0)   10.31   17.82   18.43  62.68  81.91  79.16 pr:   2948.69, r:    2948.69
UM TTTSOLUTION  6:  10 134(sub) 136(all), aP(44, 0)   13.78   15.62   18.41  92.53  99.05  91.27 pr:   3906.70, r:    3906.70
UM TTTSOLUTION  7:  11 133(sub) 136(all), aP(44, 0)   13.78   15.93   23.62  90.06  97.94 106.72 pr:   4913.60, r:    4913.60
Peak table: 138(sub) 138(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.76    93.62    89.85 prim:    488.14, red:     976.28
UM TTTSOLUTION  1:  12 134(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.76  93.62  89.85 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:  13 131(sub) 138(all), mC(39, 2)   19.57    7.95   13.11  90.00 106.00  89.97 pr:    980.65, r:    1961.30
UM TTTSOLUTION  3:  14 134(sub) 138(all), mC(27, 2)   20.34    7.96   19.67  90.02 112.31  89.99 pr:   1472.51, r:    2945.01
UM TTTSOLUTION  4:  15 125(sub) 138(all), mC(27, 2)   19.55    7.92   26.22  90.14 105.93  89.75 pr:   1951.99, r:    3903.98
UM TTTSOLUTION  5:  16 129(sub) 136(all), aP(31, 0)   10.31   17.82   18.43  62.68  81.91  79.16 pr:   2948.69, r:    2948.69
UM TTTSOLUTION  6:  17 134(sub) 136(all), aP(31, 0)   10.56   15.62   21.19  86.97  84.58  79.41 pr:   3418.36, r:    3418.36
UM TTTSOLUTION  7:  18 134(sub) 136(all), aP(44, 0)   13.78   15.62   18.41  92.53  99.05  91.27 pr:   3906.70, r:    3906.70
Peak table: 138(sub) 138(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.76    93.62    89.85 prim:    488.14, red:     976.28
UM TTTSOLUTION  1:  19 134(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.76  93.62  89.85 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:  20 131(sub) 138(all), mC(39, 2)   19.57    7.95   13.11  90.00 106.00  89.97 pr:    980.65, r:    1961.30
UM TTTSOLUTION  3:  21 134(sub) 138(all), mC(27, 2)   20.34    7.96   19.67  90.02 112.31  89.99 pr:   1472.51, r:    2945.01
UM TTTSOLUTION  4:  22 125(sub) 138(all), mC(27, 2)   19.55    7.92   26.22  90.14 105.93  89.75 pr:   1951.99, r:    3903.98
UM TTTSOLUTION  5:  23 129(sub) 136(all), aP(31, 0)   10.31   17.82   18.43  62.68  81.91  79.16 pr:   2948.69, r:    2948.69
UM TTTSOLUTION  6:  24 134(sub) 136(all), aP(31, 0)   10.56   15.62   21.19  86.97  84.58  79.41 pr:   3418.36, r:    3418.36
UM TTTSOLUTION  7:  25 134(sub) 136(all), aP(44, 0)   13.78   15.62   18.41  92.53  99.05  91.27 pr:   3906.70, r:    3906.70
Peak table: 138(sub) 138(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.76    93.62    89.85 prim:    488.14, red:     976.28
Make subset: 0.00000
Make T-vectors: 0.00525
Make unit cell: 0.04984
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000313    0.002117   (  0.000002    0.000005    0.000001 )
       0.002382    0.002688    0.000304   (  0.000002    0.000007    0.000001 )
      -0.001961    0.002110    0.001600   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.930(9) 10.529(10)       
      111.87(10) 104.71(8)  90.13(9)   
      V = 488.3(9) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002687    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002109    0.001601   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.930(9) 10.529(10)       
      111.87(10) 104.71(8)  90.13(9)   
      V = 488.3(9) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002687    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002109    0.001601   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.930(9) 10.529(10)       
      111.87(10) 104.71(8)  90.13(9)   
      V = 488.3(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002687    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002109    0.001601   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.930(9) 10.529(10)       
      111.87(10) 104.71(8)  90.13(9)   
      V = 488.3(9) 
   No constraint
   UB - matrix:
       0.001461    0.001371   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002535   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002761   -0.001309   -0.000800   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001371   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002535   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002761   -0.001309   -0.000800   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       6.554(8)  7.930(10) 18.829(19)       
      89.79(9)  93.62(9)   89.87(10)  
      V = 977(2) 
    unit cell:
       6.5455(18)  7.939(18) 18.830(13)       
      90.0        93.49(4)   90.0       
      V = 977(2) 
   No constraint
   UB - matrix:
       0.001461    0.001376   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001376   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.926(14) 18.81(3)        
      89.62(13)  93.70(14)  89.77(15) 
      V = 975(3) 
    unit cell:
       6.534(3)  7.94(4) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 975(5) 
   No constraint
   UB - matrix:
       0.001461    0.001376   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001376   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.926(14) 18.81(3)        
      89.62(13)  93.70(14)  89.77(15) 
      V = 975(3) 
    unit cell:
       6.534(3)  7.94(4) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 975(5) 
   No constraint
   UB - matrix:
       0.001461    0.001376   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001376   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002539   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.926(14) 18.81(3)        
      89.62(13)  93.70(14)  89.77(15) 
      V = 975(3) 
    unit cell:
       6.534(3)  7.94(4) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 975(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:50 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:50 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 557 peaks in the peak location table
557 peak locations are merged to 123 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 123 unindexed peaks to the CrysAlis peak table (123 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
136 peak differences on 75 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742270!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:   2 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:   3 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:   4 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:   5 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  6:   6 131(sub) 134(all), aP(31, 0)   13.78   14.59   15.43  86.72  72.00  87.74 pr:   2943.85, r:    2943.85
UM TTTSOLUTION  7:   7 121(sub) 134(all), aP(44, 0)   14.59   17.22   17.79 114.99 102.37  91.09 pr:   3924.78, r:    3924.78
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:   8 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:   9 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:  10 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:  11 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:  12 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  6:  13 131(sub) 134(all), aP(31, 0)   13.78   14.59   15.43  86.72  72.00  87.74 pr:   2943.85, r:    2943.85
UM TTTSOLUTION  7:  14 126(sub) 134(all), aP(44, 0)   13.78   14.59   17.23  91.10  90.70  96.80 pr:   3438.00, r:    3438.00
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:  15 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:  16 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:  17 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:  18 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:  19 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  6:  20 131(sub) 134(all), aP(31, 0)   13.78   14.59   15.43  86.72  72.00  87.74 pr:   2943.85, r:    2943.85
UM TTTSOLUTION  7:  21 126(sub) 134(all), aP(44, 0)   13.78   14.59   17.23  91.10  90.70  96.80 pr:   3438.00, r:    3438.00
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:  22 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:  23 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:  24 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:  25 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:  26 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  6:  27 131(sub) 134(all), aP(31, 0)   13.78   14.59   15.43  86.72  72.00  87.74 pr:   2943.85, r:    2943.85
UM TTTSOLUTION  7:  28 126(sub) 134(all), aP(44, 0)   13.78   14.59   17.23  91.10  90.70  96.80 pr:   3438.00, r:    3438.00
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
Make subset: 0.00000
Make T-vectors: 0.00492
Make unit cell: 0.05781
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000002    0.000005    0.000001 )
       0.002381    0.002688    0.000305   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002108    0.001602   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
   No constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002536   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002536   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
       6.553(8)  7.929(11) 18.822(19)       
      89.74(9)  93.65(9)   89.85(10)  
      V = 976(2) 
    unit cell:
       6.5441(18)  7.937(18) 18.826(13)       
      90.0        93.49(4)   90.0       
      V = 976(2) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.923(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.923(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.923(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:50 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:50 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 562 peaks in the peak location table
562 peak locations are merged to 124 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 124 unindexed peaks to the CrysAlis peak table (124 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
136 peak differences on 76 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742270!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:   2 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:   3 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:   4 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  5:   5 121(sub) 134(all), aP(44, 0)   14.59   17.22   17.79 114.99 102.37  91.09 pr:   3924.78, r:    3924.78
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:   6 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:   7 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:   8 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:   9 126(sub) 136(all), aP(44, 0)   10.92   13.11   15.44 100.04 100.38 110.72 pr:   1964.57, r:    1964.57
UM TTTSOLUTION  5:  10 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  6:  11 121(sub) 134(all), aP(44, 0)   14.59   17.22   17.79 114.99 102.37  91.09 pr:   3924.78, r:    3924.78
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:  12 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:  13 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:  14 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:  15 126(sub) 136(all), aP(44, 0)   10.92   13.11   15.44 100.04 100.38 110.72 pr:   1964.57, r:    1964.57
UM TTTSOLUTION  5:  16 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  6:  17 121(sub) 134(all), aP(44, 0)   14.59   17.22   17.79 114.99 102.37  91.09 pr:   3924.78, r:    3924.78
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:  18 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:  19 131(sub) 136(all), mI(39, 2)   13.11    7.95   19.56  89.96 105.97  90.03 pr:    980.55, r:    1961.10
UM TTTSOLUTION  3:  20 131(sub) 136(all), mI(27, 2)   19.67    7.95   18.84  90.04  93.57  90.03 pr:   1470.82, r:    2941.64
UM TTTSOLUTION  4:  21 126(sub) 136(all), aP(44, 0)   10.92   13.11   15.44 100.04 100.38 110.72 pr:   1964.57, r:    1964.57
UM TTTSOLUTION  5:  22 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
UM TTTSOLUTION  6:  23 121(sub) 134(all), aP(44, 0)   14.59   17.22   17.79 114.99 102.37  91.09 pr:   3924.78, r:    3924.78
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
Make subset: 0.00000
Make T-vectors: 0.00548
Make unit cell: 0.06787
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000002    0.000005    0.000001 )
       0.002381    0.002688    0.000305   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002108    0.001602   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
   No constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002536   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002536   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
       6.553(8)  7.929(11) 18.822(19)       
      89.74(9)  93.65(9)   89.85(10)  
      V = 976(2) 
    unit cell:
       6.5441(18)  7.937(18) 18.826(13)       
      90.0        93.49(4)   90.0       
      V = 976(2) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.922(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.922(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.922(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:51 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:51 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 566 peaks in the peak location table
566 peak locations are merged to 124 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 124 unindexed peaks to the CrysAlis peak table (124 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
136 peak differences on 76 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742271!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:   2 133(sub) 136(all), mI(39, 2)   13.11    7.93   19.54  89.73 105.91  90.15 pr:    976.42, r:    1952.85
UM TTTSOLUTION  3:   3 132(sub) 136(all), aP(31, 0)   10.31   10.92   13.78  75.83  78.27  86.77 pr:   1472.13, r:    1472.13
UM TTTSOLUTION  4:   4 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:   5 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:   6 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:   7 133(sub) 136(all), mI(39, 2)   13.11    7.93   19.54  89.73 105.91  90.15 pr:    976.42, r:    1952.85
UM TTTSOLUTION  3:   8 132(sub) 136(all), aP(31, 0)   10.31   10.92   13.78  75.83  78.27  86.77 pr:   1472.13, r:    1472.13
UM TTTSOLUTION  4:   9 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:  10 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:  11 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:  12 133(sub) 136(all), mI(39, 2)   13.11    7.93   19.54  89.73 105.91  90.15 pr:    976.42, r:    1952.85
UM TTTSOLUTION  3:  13 132(sub) 136(all), aP(31, 0)   10.31   10.92   13.78  75.83  78.27  86.77 pr:   1472.13, r:    1472.13
UM TTTSOLUTION  4:  14 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:  15 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
UM TTTSOLUTION  1:  16 134(sub) 136(all), mI(41, 2)    6.55    7.93   18.82  89.74  93.65  89.85 pr:    488.03, r:     976.05
UM TTTSOLUTION  2:  17 133(sub) 136(all), mI(39, 2)   13.11    7.93   19.54  89.73 105.91  90.15 pr:    976.42, r:    1952.85
UM TTTSOLUTION  3:  18 132(sub) 136(all), aP(31, 0)   10.31   10.92   13.78  75.83  78.27  86.77 pr:   1472.13, r:    1472.13
UM TTTSOLUTION  4:  19 131(sub) 134(all), aP(44, 0)   10.92   13.78   15.33 115.08  96.55 104.19 pr:   1961.10, r:    1961.10
UM TTTSOLUTION  5:  20 121(sub) 134(all), aP(31, 0)   10.91   15.34   15.44  75.37  79.57  83.48 pr:   2452.99, r:    2452.99
Peak table: 136(sub) 136(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.74    93.65    89.85 prim:    488.03, red:     976.05
Make subset: 0.00000
Make T-vectors: 0.00491
Make unit cell: 0.04748
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000002    0.000005    0.000001 )
       0.002381    0.002688    0.000305   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002108    0.001602   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000314    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002688    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(7)   7.929(9) 10.521(10)       
      111.83(10) 104.69(8)  90.15(9)   
      V = 488.0(9) 
   No constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002536   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001373   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002536   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 136 obs out of 136 (total:136,skipped:0) (100.00%)
    unit cell:
       6.553(8)  7.929(11) 18.822(19)       
      89.74(9)  93.65(9)   89.85(10)  
      V = 976(2) 
    unit cell:
       6.5441(18)  7.937(18) 18.826(13)       
      90.0        93.49(4)   90.0       
      V = 976(2) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.922(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.922(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
   No constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001377   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002540   -0.000152   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
       6.551(13)  7.922(14) 18.81(3)        
      89.62(13)  93.69(14)  89.79(15) 
      V = 974(3) 
    unit cell:
       6.534(3)  7.94(3) 18.81(2)       
      90.0      93.48(7) 90.0     
      V = 974(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:51 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:51 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 573 peaks in the peak location table
573 peak locations are merged to 126 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 126 unindexed peaks to the CrysAlis peak table (126 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
138 peak differences on 77 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742272!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.82  89.73  93.64  89.89 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:   2 123(sub) 138(all), mI(39, 2)   13.11    7.93   19.53  89.68 105.92  90.14 pr:    975.91, r:    1951.82
UM TTTSOLUTION  3:   3 134(sub) 138(all), mC(27, 2)   20.32    7.93   19.66  89.86 112.42  89.77 pr:   1463.71, r:    2927.43
UM TTTSOLUTION  4:   4 123(sub) 138(all), aP(44, 0)   10.30   10.52   18.41  94.06  97.98  97.15 pr:   1951.82, r:    1951.82
UM TTTSOLUTION  5:   5 134(sub) 136(all), mI(39, 2)   18.84    7.96   32.78  89.99  93.56  89.95 pr:   2452.97, r:    4905.95
UM TTTSOLUTION  6:   6 133(sub) 136(all), aP(31, 0)   10.31   18.43   19.56  70.40  79.87  81.90 pr:   3433.45, r:    3433.45
UM TTTSOLUTION  7:   7 134(sub) 136(all), aP(31, 0)   17.22   19.81   20.45  65.96  67.60  81.94 pr:   5887.14, r:    5887.14
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.73    93.64    89.89 prim:    488.14, red:     976.28
UM TTTSOLUTION  1:   8 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.82  89.73  93.64  89.89 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:   9 123(sub) 138(all), mI(39, 2)   13.11    7.93   19.53  89.68 105.92  90.14 pr:    975.91, r:    1951.82
UM TTTSOLUTION  3:  10 134(sub) 138(all), mC(27, 2)   20.32    7.93   19.66  89.86 112.42  89.77 pr:   1463.71, r:    2927.43
UM TTTSOLUTION  4:  11 123(sub) 138(all), aP(44, 0)   10.30   10.52   18.41  94.06  97.98  97.15 pr:   1951.82, r:    1951.82
UM TTTSOLUTION  5:  12 134(sub) 136(all), mI(39, 2)   18.84    7.96   32.78  89.99  93.56  89.95 pr:   2452.97, r:    4905.95
UM TTTSOLUTION  6:  13 136(sub) 136(all), aP(31, 0)   10.32   10.56   27.79  82.84  80.53  82.58 pr:   2944.80, r:    2944.80
UM TTTSOLUTION  7:  14 133(sub) 136(all), aP(31, 0)   10.31   18.43   19.56  70.40  79.87  81.90 pr:   3433.45, r:    3433.45
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.73    93.64    89.89 prim:    488.14, red:     976.28
UM TTTSOLUTION  1:  15 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.82  89.73  93.64  89.89 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:  16 123(sub) 138(all), mI(39, 2)   13.11    7.93   19.53  89.68 105.92  90.14 pr:    975.91, r:    1951.82
UM TTTSOLUTION  3:  17 134(sub) 138(all), mC(27, 2)   20.32    7.93   19.66  89.86 112.42  89.77 pr:   1463.71, r:    2927.43
UM TTTSOLUTION  4:  18 123(sub) 138(all), aP(44, 0)   10.30   10.52   18.41  94.06  97.98  97.15 pr:   1951.82, r:    1951.82
UM TTTSOLUTION  5:  19 134(sub) 136(all), mI(39, 2)   18.84    7.96   32.78  89.99  93.56  89.95 pr:   2452.97, r:    4905.95
UM TTTSOLUTION  6:  20 136(sub) 136(all), aP(31, 0)   10.32   10.56   27.79  82.84  80.53  82.58 pr:   2944.80, r:    2944.80
UM TTTSOLUTION  7:  21 133(sub) 136(all), aP(31, 0)   10.31   18.43   19.56  70.40  79.87  81.90 pr:   3433.45, r:    3433.45
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.73    93.64    89.89 prim:    488.14, red:     976.28
UM TTTSOLUTION  1:  22 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.82  89.73  93.64  89.89 pr:    488.14, r:     976.28
UM TTTSOLUTION  2:  23 123(sub) 138(all), mI(39, 2)   13.11    7.93   19.53  89.68 105.92  90.14 pr:    975.91, r:    1951.82
UM TTTSOLUTION  3:  24 134(sub) 138(all), mC(27, 2)   20.32    7.93   19.66  89.86 112.42  89.77 pr:   1463.71, r:    2927.43
UM TTTSOLUTION  4:  25 123(sub) 138(all), aP(44, 0)   10.30   10.52   18.41  94.06  97.98  97.15 pr:   1951.82, r:    1951.82
UM TTTSOLUTION  5:  26 134(sub) 136(all), mI(39, 2)   18.84    7.96   32.78  89.99  93.56  89.95 pr:   2452.97, r:    4905.95
UM TTTSOLUTION  6:  27 136(sub) 136(all), aP(31, 0)   10.32   10.56   27.79  82.84  80.53  82.58 pr:   2944.80, r:    2944.80
UM TTTSOLUTION  7:  28 133(sub) 136(all), aP(31, 0)   10.31   18.43   19.56  70.40  79.87  81.90 pr:   3433.45, r:    3433.45
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.82    89.73    93.64    89.89 prim:    488.14, red:     976.28
Make subset: 0.00001
Make T-vectors: 0.00569
Make unit cell: 0.06367
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000002    0.000005    0.000001 )
       0.002381    0.002687    0.000305   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002109    0.001602   (  0.000004    0.000012    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.931(9) 10.522(10)       
      111.84(9)  104.71(8)  90.11(9)   
      V = 488.1(8) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000004    0.000002 )
       0.002381    0.002687    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002109    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.931(9) 10.522(10)       
      111.84(9)  104.71(8)  90.11(9)   
      V = 488.1(8) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000004    0.000002 )
       0.002381    0.002687    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002109    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.931(9) 10.522(10)       
      111.84(9)  104.71(8)  90.11(9)   
      V = 488.1(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002519   -0.000315    0.002118   (  0.000001    0.000004    0.000002 )
       0.002381    0.002687    0.000305   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002109    0.001602   (  0.000001    0.000005    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(7)   7.931(9) 10.522(10)       
      111.84(9)  104.71(8)  90.11(9)   
      V = 488.1(8) 
   No constraint
   UB - matrix:
       0.001461    0.001374   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002534   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001308   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001374   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002228   -0.002534   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001308   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       6.554(8)  7.931(10) 18.821(18)       
      89.73(9)  93.64(9)   89.89(10)  
      V = 976(2) 
    unit cell:
       6.5437(18)  7.940(17) 18.824(13)       
      90.0        93.49(4)   90.0       
      V = 976(2) 
   No constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002226   -0.002536   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002226   -0.002536   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
       6.551(12)  7.932(13) 18.81(3)        
      89.69(13)  93.68(13)  89.85(15) 
      V = 976(3) 
    unit cell:
       6.537(3)  7.94(3) 18.83(2)       
      90.0      93.47(7) 90.0     
      V = 976(4) 
   No constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002226   -0.002536   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002226   -0.002536   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
       6.551(12)  7.932(13) 18.81(3)        
      89.69(13)  93.68(13)  89.85(15) 
      V = 976(3) 
    unit cell:
       6.537(3)  7.94(3) 18.83(2)       
      90.0      93.47(7) 90.0     
      V = 976(4) 
   No constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002226   -0.002536   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001375   -0.001059   (  0.000002    0.000005    0.000001 )
       0.002226   -0.002536   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
       6.551(12)  7.932(13) 18.81(3)        
      89.69(13)  93.68(13)  89.85(15) 
      V = 976(3) 
    unit cell:
       6.537(3)  7.94(3) 18.83(2)       
      90.0      93.47(7) 90.0     
      V = 976(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:52 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:52 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 582 peaks in the peak location table
582 peak locations are merged to 127 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 127 unindexed peaks to the CrysAlis peak table (127 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
138 peak differences on 78 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742272!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 124(sub) 138(all), mI(41, 2)    6.55    7.94   18.83  89.86  93.63  89.89 pr:    488.89, r:     977.77
UM TTTSOLUTION  2:   2 123(sub) 138(all), mI(39, 2)   13.10    7.92   19.54  89.68 105.91  90.19 pr:    975.52, r:    1951.03
UM TTTSOLUTION  3:   3 134(sub) 138(all), mC(27, 2)   20.32    7.92   19.66  89.81 112.42  89.81 pr:   1463.13, r:    2926.25
UM TTTSOLUTION  4:   4 113(sub) 138(all), mC(27, 2)   19.56    7.94   26.22  90.07 105.96  89.89 pr:   1958.31, r:    3916.62
UM TTTSOLUTION  5:   5 127(sub) 136(all), aP(44, 0)   10.30   14.59   17.77 102.32 100.71 104.12 pr:   2448.95, r:    2448.95
UM TTTSOLUTION  6:   6 112(sub) 136(all), aP(31, 0)   10.31   17.77   18.42  62.76  81.96  79.30 pr:   2939.90, r:    2939.90
UM TTTSOLUTION  7:   7 121(sub) 136(all), aP(44, 0)   13.77   17.20   19.81  98.13 107.99  90.52 pr:   4407.84, r:    4407.84
Peak table: 138(sub) 138(all)
Best cell:   124 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.86    93.63    89.89 prim:    488.89, red:     977.77
UM TTTSOLUTION  1:   8 124(sub) 138(all), mI(41, 2)    6.55    7.94   18.83  89.86  93.63  89.89 pr:    488.89, r:     977.77
UM TTTSOLUTION  2:   9 123(sub) 138(all), mI(39, 2)   13.10    7.92   19.54  89.68 105.91  90.19 pr:    975.52, r:    1951.03
UM TTTSOLUTION  3:  10 134(sub) 138(all), mC(27, 2)   20.32    7.92   19.66  89.81 112.42  89.81 pr:   1463.13, r:    2926.25
UM TTTSOLUTION  4:  11 133(sub) 138(all), mI(27, 2)   20.34    7.95   26.22  90.07 112.32  89.97 pr:   1961.99, r:    3923.99
UM TTTSOLUTION  5:  12 129(sub) 136(all), aP(31, 0)   10.31   17.78   18.42  62.75  81.95  79.24 pr:   2943.22, r:    2943.22
UM TTTSOLUTION  6:  13 121(sub) 136(all), aP(44, 0)   13.77   17.20   19.81  98.13 107.99  90.52 pr:   4407.84, r:    4407.84
UM TTTSOLUTION  7:  14 134(sub) 136(all), aP(44, 0)   17.21   17.77   19.81 109.19  98.13 114.93 pr:   4901.81, r:    4901.81
Peak table: 138(sub) 138(all)
Best cell:   124 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.86    93.63    89.89 prim:    488.89, red:     977.77
UM TTTSOLUTION  1:  15 124(sub) 138(all), mI(41, 2)    6.55    7.94   18.83  89.86  93.63  89.89 pr:    488.89, r:     977.77
UM TTTSOLUTION  2:  16 123(sub) 138(all), mI(39, 2)   13.10    7.92   19.54  89.68 105.91  90.19 pr:    975.52, r:    1951.03
UM TTTSOLUTION  3:  17 134(sub) 138(all), mC(27, 2)   20.32    7.92   19.66  89.81 112.42  89.81 pr:   1463.13, r:    2926.25
UM TTTSOLUTION  4:  18 133(sub) 138(all), mI(27, 2)   20.34    7.95   26.22  90.07 112.32  89.97 pr:   1961.99, r:    3923.99
UM TTTSOLUTION  5:  19 136(sub) 138(all), aP(44, 0)   10.30   13.78   24.92  92.18  96.79 101.74 pr:   3432.40, r:    3432.40
UM TTTSOLUTION  6:  20 129(sub) 136(all), aP(31, 0)   10.31   17.78   18.42  62.75  81.95  79.24 pr:   2943.22, r:    2943.22
UM TTTSOLUTION  7:  21 121(sub) 136(all), aP(44, 0)   13.77   17.20   19.81  98.13 107.99  90.52 pr:   4407.84, r:    4407.84
Peak table: 138(sub) 138(all)
Best cell:   124 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.86    93.63    89.89 prim:    488.89, red:     977.77
UM TTTSOLUTION  1:  22 124(sub) 138(all), mI(41, 2)    6.55    7.94   18.83  89.86  93.63  89.89 pr:    488.89, r:     977.77
UM TTTSOLUTION  2:  23 123(sub) 138(all), mI(39, 2)   13.10    7.92   19.54  89.68 105.91  90.19 pr:    975.52, r:    1951.03
UM TTTSOLUTION  3:  24 134(sub) 138(all), mC(27, 2)   20.32    7.92   19.66  89.81 112.42  89.81 pr:   1463.13, r:    2926.25
UM TTTSOLUTION  4:  25 133(sub) 138(all), mI(27, 2)   20.34    7.95   26.22  90.07 112.32  89.97 pr:   1961.99, r:    3923.99
UM TTTSOLUTION  5:  26 136(sub) 138(all), aP(44, 0)   10.30   13.78   24.92  92.18  96.79 101.74 pr:   3432.40, r:    3432.40
UM TTTSOLUTION  6:  27 129(sub) 136(all), aP(31, 0)   10.31   17.78   18.42  62.75  81.95  79.24 pr:   2943.22, r:    2943.22
UM TTTSOLUTION  7:  28 121(sub) 136(all), aP(44, 0)   13.77   17.20   19.81  98.13 107.99  90.52 pr:   4407.84, r:    4407.84
Peak table: 138(sub) 138(all)
Best cell:   124 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.86    93.63    89.89 prim:    488.89, red:     977.77
Make subset: 0.00000
Make T-vectors: 0.00593
Make unit cell: 0.09142
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000310    0.002116   (  0.000002    0.000005    0.000001 )
       0.002381    0.002685    0.000307   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002109    0.001602   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002689    0.000304   (  0.000001    0.000004    0.000003 )
      -0.001961    0.002108    0.001601   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002689    0.000304   (  0.000001    0.000004    0.000003 )
      -0.001961    0.002108    0.001601   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002689    0.000304   (  0.000001    0.000004    0.000003 )
      -0.001961    0.002108    0.001601   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
   No constraint
   UB - matrix:
       0.001461    0.001372   -0.001059   (  0.000001    0.000004    0.000001 )
       0.002229   -0.002537   -0.000152   (  0.000002    0.000005    0.000001 )
      -0.002762   -0.001308   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001372   -0.001059   (  0.000001    0.000004    0.000001 )
       0.002229   -0.002537   -0.000152   (  0.000002    0.000005    0.000001 )
      -0.002762   -0.001308   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       6.553(7)  7.926(10) 18.825(18)       
      89.75(9)  93.64(8)   89.84(10)  
      V = 976(2) 
    unit cell:
       6.5443(18)  7.933(17) 18.829(13)       
      90.0        93.48(4)   90.0       
      V = 976(2) 
   No constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 127 obs out of 127 (total:127,skipped:0) (100.00%)
    unit cell:
       6.550(12)  7.930(13) 18.81(3)        
      89.69(13)  93.70(13)  89.81(15) 
      V = 975(3) 
    unit cell:
       6.539(3)  7.93(3) 18.84(2)       
      90.0      93.46(7) 90.0     
      V = 975(4) 
   No constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 127 obs out of 127 (total:127,skipped:0) (100.00%)
    unit cell:
       6.550(12)  7.930(13) 18.81(3)        
      89.69(13)  93.70(13)  89.81(15) 
      V = 975(3) 
    unit cell:
       6.539(3)  7.93(3) 18.84(2)       
      90.0      93.46(7) 90.0     
      V = 975(4) 
   No constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 127 obs out of 127 (total:127,skipped:0) (100.00%)
    unit cell:
       6.550(12)  7.930(13) 18.81(3)        
      89.69(13)  93.70(13)  89.81(15) 
      V = 975(3) 
    unit cell:
       6.539(3)  7.93(3) 18.84(2)       
      90.0      93.46(7) 90.0     
      V = 975(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:52 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:52 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 586 peaks in the peak location table
586 peak locations are merged to 128 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 128 unindexed peaks to the CrysAlis peak table (128 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:52 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
138 peak differences on 79 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742272!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.75  93.64  89.84 pr:    487.89, r:     975.78
UM TTTSOLUTION  2:   2 122(sub) 138(all), mC(39, 2)   19.58    7.95   13.11  89.96 105.96  89.97 pr:    981.25, r:    1962.51
UM TTTSOLUTION  3:   3 134(sub) 138(all), mC(27, 2)   20.33    7.95   19.66  89.93 112.34  89.98 pr:   1470.54, r:    2941.09
UM TTTSOLUTION  4:   4 116(sub) 138(all), aP(44, 0)   10.55   14.59   15.34 117.96  91.32 106.82 pr:   1960.16, r:    1960.16
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.75    93.64    89.84 prim:    487.89, red:     975.78
UM TTTSOLUTION  1:   5 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.75  93.64  89.84 pr:    487.89, r:     975.78
UM TTTSOLUTION  2:   6 122(sub) 138(all), mC(39, 2)   19.58    7.95   13.11  89.96 105.96  89.97 pr:    981.25, r:    1962.51
UM TTTSOLUTION  3:   7 134(sub) 138(all), mC(27, 2)   20.33    7.95   19.66  89.93 112.34  89.98 pr:   1470.54, r:    2941.09
UM TTTSOLUTION  4:   8 116(sub) 138(all), aP(44, 0)   10.55   14.59   15.34 117.96  91.32 106.82 pr:   1960.16, r:    1960.16
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.75    93.64    89.84 prim:    487.89, red:     975.78
UM TTTSOLUTION  1:   9 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.75  93.64  89.84 pr:    487.89, r:     975.78
UM TTTSOLUTION  2:  10 122(sub) 138(all), mC(39, 2)   19.58    7.95   13.11  89.96 105.96  89.97 pr:    981.25, r:    1962.51
UM TTTSOLUTION  3:  11 134(sub) 138(all), mC(27, 2)   20.33    7.95   19.66  89.93 112.34  89.98 pr:   1470.54, r:    2941.09
UM TTTSOLUTION  4:  12 134(sub) 138(all), aP(31, 0)   10.30   13.78   14.59  83.20  75.89  78.26 pr:   1961.37, r:    1961.37
UM TTTSOLUTION  5:  13 134(sub) 136(all), aP(31, 0)   10.56   15.33   15.68  79.42  79.38  88.72 pr:   2451.71, r:    2451.71
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.75    93.64    89.84 prim:    487.89, red:     975.78
UM TTTSOLUTION  1:  14 136(sub) 138(all), mI(41, 2)    6.55    7.93   18.83  89.75  93.64  89.84 pr:    487.89, r:     975.78
UM TTTSOLUTION  2:  15 122(sub) 138(all), mC(39, 2)   19.58    7.95   13.11  89.96 105.96  89.97 pr:    981.25, r:    1962.51
UM TTTSOLUTION  3:  16 134(sub) 138(all), mC(27, 2)   20.33    7.95   19.66  89.93 112.34  89.98 pr:   1470.54, r:    2941.09
UM TTTSOLUTION  4:  17 134(sub) 138(all), aP(31, 0)   10.30   13.78   14.59  83.20  75.89  78.26 pr:   1961.37, r:    1961.37
UM TTTSOLUTION  5:  18 134(sub) 136(all), aP(31, 0)   10.56   15.33   15.68  79.42  79.38  88.72 pr:   2451.71, r:    2451.71
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli mI(41, 2):     6.55     7.93    18.83    89.75    93.64    89.84 prim:    487.89, red:     975.78
Make subset: 0.00000
Make T-vectors: 0.00445
Make unit cell: 0.04637
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000002    0.000005    0.000001 )
       0.002381    0.002689    0.000304   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002108    0.001601   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002689    0.000304   (  0.000001    0.000004    0.000003 )
      -0.001961    0.002108    0.001601   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002689    0.000304   (  0.000001    0.000004    0.000003 )
      -0.001961    0.002108    0.001601   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000313    0.002117   (  0.000001    0.000004    0.000002 )
       0.002381    0.002689    0.000304   (  0.000001    0.000004    0.000003 )
      -0.001961    0.002108    0.001601   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.553(6)   7.926(8) 10.522(9)       
      111.83(9)  104.68(8)  90.16(8)  
      V = 487.9(8) 
   No constraint
   UB - matrix:
       0.001461    0.001372   -0.001059   (  0.000001    0.000004    0.000001 )
       0.002229   -0.002537   -0.000152   (  0.000002    0.000005    0.000001 )
      -0.002762   -0.001308   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001461    0.001372   -0.001059   (  0.000001    0.000004    0.000001 )
       0.002229   -0.002537   -0.000152   (  0.000002    0.000005    0.000001 )
      -0.002762   -0.001308   -0.000801   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       6.553(7)  7.926(10) 18.825(18)       
      89.75(9)  93.64(8)   89.84(10)  
      V = 976(2) 
    unit cell:
       6.5443(18)  7.933(17) 18.829(13)       
      90.0        93.48(4)   90.0       
      V = 976(2) 
   No constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
    unit cell:
       6.550(12)  7.930(13) 18.81(3)        
      89.69(13)  93.70(13)  89.81(15) 
      V = 975(3) 
    unit cell:
       6.539(3)  7.93(3) 18.84(2)       
      90.0      93.46(7) 90.0     
      V = 975(4) 
   No constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
    unit cell:
       6.550(12)  7.930(13) 18.81(3)        
      89.69(13)  93.70(13)  89.81(15) 
      V = 975(3) 
    unit cell:
       6.539(3)  7.93(3) 18.84(2)       
      90.0      93.46(7) 90.0     
      V = 975(4) 
   No constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001374   -0.001058   (  0.000002    0.000005    0.000001 )
       0.002227   -0.002538   -0.000153   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001300   -0.000802   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 128 obs out of 128 (total:128,skipped:0) (100.00%)
    unit cell:
       6.550(12)  7.930(13) 18.81(3)        
      89.69(13)  93.70(13)  89.81(15) 
      V = 975(3) 
    unit cell:
       6.539(3)  7.93(3) 18.84(2)       
      90.0      93.46(7) 90.0     
      V = 975(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:53 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:53 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 595 peaks in the peak location table
595 peak locations are merged to 131 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 131 unindexed peaks to the CrysAlis peak table (131 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
144 peak differences on 80 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742273!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 134(sub) 144(all), mI(41, 2)    6.55    7.96   18.83  89.91  93.60  89.94 pr:    490.09, r:     980.19
UM TTTSOLUTION  2:   2 134(sub) 144(all), mI(39, 2)   13.11    7.96   19.55  89.89 105.95  90.06 pr:    980.19, r:    1960.37
UM TTTSOLUTION  3:   3 142(sub) 144(all), aP(31, 0)   10.28   10.90   13.77  75.88  78.33  87.00 pr:   1466.27, r:    1466.27
UM TTTSOLUTION  4:   4 140(sub) 142(all), aP(31, 0)   10.92   13.11   15.72  75.83  71.06  69.27 pr:   1969.46, r:    1969.46
Peak table: 144(sub) 144(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.91    93.60    89.94 prim:    490.09, red:     980.19
UM TTTSOLUTION  1:   5 134(sub) 144(all), mI(41, 2)    6.55    7.96   18.83  89.91  93.60  89.94 pr:    490.09, r:     980.19
UM TTTSOLUTION  2:   6 134(sub) 144(all), mI(39, 2)   13.11    7.96   19.55  89.89 105.95  90.06 pr:    980.19, r:    1960.37
UM TTTSOLUTION  3:   7 135(sub) 144(all), mC(39, 2)   19.54    7.94   19.66  90.11 105.93  89.80 pr:   1467.18, r:    2934.37
UM TTTSOLUTION  4:   8 140(sub) 142(all), aP(31, 0)   10.92   13.11   15.72  75.83  71.06  69.27 pr:   1969.46, r:    1969.46
Peak table: 144(sub) 144(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.91    93.60    89.94 prim:    490.09, red:     980.19
UM TTTSOLUTION  1:   9 134(sub) 144(all), mI(41, 2)    6.55    7.96   18.83  89.91  93.60  89.94 pr:    490.09, r:     980.19
UM TTTSOLUTION  2:  10 134(sub) 144(all), mI(39, 2)   13.11    7.96   19.55  89.89 105.95  90.06 pr:    980.19, r:    1960.37
UM TTTSOLUTION  3:  11 135(sub) 144(all), mC(39, 2)   19.54    7.94   19.66  90.11 105.93  89.80 pr:   1467.18, r:    2934.37
UM TTTSOLUTION  4:  12 140(sub) 142(all), aP(31, 0)   10.92   13.11   15.72  75.83  71.06  69.27 pr:   1969.46, r:    1969.46
Peak table: 144(sub) 144(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.91    93.60    89.94 prim:    490.09, red:     980.19
UM TTTSOLUTION  1:  13 134(sub) 144(all), mI(41, 2)    6.55    7.96   18.83  89.91  93.60  89.94 pr:    490.09, r:     980.19
UM TTTSOLUTION  2:  14 134(sub) 144(all), mI(39, 2)   13.11    7.96   19.55  89.89 105.95  90.06 pr:    980.19, r:    1960.37
UM TTTSOLUTION  3:  15 135(sub) 144(all), mC(39, 2)   19.54    7.94   19.66  90.11 105.93  89.80 pr:   1467.18, r:    2934.37
UM TTTSOLUTION  4:  16 142(sub) 142(all), mI(39, 2)   18.85    7.98   32.78  89.95  93.54  89.88 pr:   2461.82, r:    4923.64
UM TTTSOLUTION  5:  17 140(sub) 142(all), aP(31, 0)   10.92   13.11   15.72  75.83  71.06  69.27 pr:   1969.46, r:    1969.46
UM TTTSOLUTION  6:  18 142(sub) 142(all), aP(31, 0)   10.34   17.80   18.46  62.62  81.72  79.09 pr:   2954.19, r:    2954.19
Peak table: 144(sub) 144(all)
Best cell:   134 indexed, Niggli mI(41, 2):     6.55     7.96    18.83    89.91    93.60    89.94 prim:    490.09, red:     980.19
Make subset: 0.00001
Make T-vectors: 0.00732
Make unit cell: 0.06671
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000309    0.002114   (  0.000002    0.000005    0.000001 )
       0.002379    0.002681    0.000309   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002107    0.001602   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.958(8) 10.546(9)       
      112.07(9)  104.73(8)  90.05(8)  
      V = 490.2(8) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000309    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000003 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.958(8) 10.546(9)       
      112.07(9)  104.73(8)  90.05(8)  
      V = 490.2(8) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000309    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000003 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.958(8) 10.546(9)       
      112.07(9)  104.73(8)  90.05(8)  
      V = 490.2(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000309    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000003 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.958(8) 10.546(9)       
      112.07(9)  104.73(8)  90.05(8)  
      V = 490.2(8) 
   No constraint
   UB - matrix:
       0.001464    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
    unit cell:
       6.555(7)  7.958(10) 18.832(17)       
      89.91(8)  93.61(8)   89.95(9)   
      V = 980(2) 
    unit cell:
       6.5562(17)  7.944(17) 18.857(13)       
      90.0        93.48(4)   90.0       
      V = 980(2) 
   No constraint
   UB - matrix:
       0.001464    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.941(13) 18.82(3)        
      89.78(12)  93.64(13)  89.89(14) 
      V = 977(3) 
    unit cell:
       6.547(3)  7.93(3) 18.86(2)       
      90.0      93.45(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001464    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.941(13) 18.82(3)        
      89.78(12)  93.64(13)  89.89(14) 
      V = 977(3) 
    unit cell:
       6.547(3)  7.93(3) 18.86(2)       
      90.0      93.45(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001464    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001302   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 131 obs out of 131 (total:131,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.941(13) 18.82(3)        
      89.78(12)  93.64(13)  89.89(14) 
      V = 977(3) 
    unit cell:
       6.547(3)  7.93(3) 18.86(2)       
      90.0      93.45(7) 90.0     
      V = 977(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:53 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:53 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 609 peaks in the peak location table
609 peak locations are merged to 134 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 134 unindexed peaks to the CrysAlis peak table (134 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:53 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
148 peak differences on 81 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742273!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 144(sub) 148(all), mI(41, 2)    6.56    7.97   18.84  89.89  93.55  90.00 pr:    491.71, r:     983.43
UM TTTSOLUTION  2:   2 144(sub) 148(all), mI(39, 2)   13.12    7.97   19.56  89.89 106.00  90.00 pr:    983.43, r:    1966.86
UM TTTSOLUTION  3:   3 133(sub) 148(all), mP(35, 1)   13.12    7.98   18.88  90.29  93.48  90.07 pr:   1971.87, r:    1971.87
UM TTTSOLUTION  4:   4 144(sub) 146(all), mI(25, 2)    6.56   23.94   18.83  89.92  93.55  89.99 pr:   1475.25, r:    2950.50
UM TTTSOLUTION  5:   5 144(sub) 146(all), aP(44, 0)   10.56   15.35   18.44  98.39  93.63  91.21 pr:   2950.50, r:    2950.50
UM TTTSOLUTION  6:   6 144(sub) 146(all), aP(31, 0)   13.78   15.35   18.44  81.61  77.27  65.00 pr:   3442.25, r:    3442.25
UM TTTSOLUTION  7:   7 144(sub) 146(all), aP(44, 0)   15.74   18.43   18.83  94.83  93.78  92.92 pr:   5422.01, r:    5422.01
Peak table: 148(sub) 148(all)
Best cell:   144 indexed, Niggli mI(41, 2):     6.56     7.97    18.84    89.89    93.55    90.00 prim:    491.71, red:     983.43
UM TTTSOLUTION  1:   8 144(sub) 148(all), mI(41, 2)    6.56    7.97   18.84  89.89  93.55  90.00 pr:    491.71, r:     983.43
UM TTTSOLUTION  2:   9 144(sub) 148(all), mI(39, 2)   13.12    7.97   19.56  89.89 106.00  90.00 pr:    983.43, r:    1966.86
UM TTTSOLUTION  3:  10 146(sub) 148(all), mI(27, 2)   19.54    7.95   26.23  90.11 105.95  89.87 pr:   1957.77, r:    3915.54
UM TTTSOLUTION  4:  11 144(sub) 146(all), mI(25, 2)    6.56   23.94   18.83  89.92  93.55  89.99 pr:   1475.25, r:    2950.50
UM TTTSOLUTION  5:  12 144(sub) 146(all), aP(44, 0)   10.56   15.35   18.44  98.39  93.63  91.21 pr:   2950.50, r:    2950.50
UM TTTSOLUTION  6:  13 144(sub) 146(all), aP(31, 0)   13.78   15.35   18.44  81.61  77.27  65.00 pr:   3442.25, r:    3442.25
UM TTTSOLUTION  7:  14 144(sub) 146(all), aP(44, 0)   15.74   18.43   18.83  94.83  93.78  92.92 pr:   5422.01, r:    5422.01
Peak table: 148(sub) 148(all)
Best cell:   144 indexed, Niggli mI(41, 2):     6.56     7.97    18.84    89.89    93.55    90.00 prim:    491.71, red:     983.43
UM TTTSOLUTION  1:  15 144(sub) 148(all), mI(41, 2)    6.56    7.97   18.84  89.89  93.55  90.00 pr:    491.71, r:     983.43
UM TTTSOLUTION  2:  16 144(sub) 148(all), mI(39, 2)   13.12    7.97   19.56  89.89 106.00  90.00 pr:    983.43, r:    1966.86
UM TTTSOLUTION  3:  17 146(sub) 148(all), mI(27, 2)   19.54    7.95   26.23  90.11 105.95  89.87 pr:   1957.77, r:    3915.54
UM TTTSOLUTION  4:  18 144(sub) 146(all), mI(25, 2)    6.56   23.94   18.83  89.92  93.55  89.99 pr:   1475.25, r:    2950.50
UM TTTSOLUTION  5:  19 144(sub) 146(all), aP(44, 0)   10.56   15.35   18.44  98.39  93.63  91.21 pr:   2950.50, r:    2950.50
UM TTTSOLUTION  6:  20 144(sub) 146(all), aP(31, 0)   13.78   15.35   18.44  81.61  77.27  65.00 pr:   3442.25, r:    3442.25
UM TTTSOLUTION  7:  21 144(sub) 146(all), aP(44, 0)   15.74   18.43   18.83  94.83  93.78  92.92 pr:   5422.01, r:    5422.01
Peak table: 148(sub) 148(all)
Best cell:   144 indexed, Niggli mI(41, 2):     6.56     7.97    18.84    89.89    93.55    90.00 prim:    491.71, red:     983.43
UM TTTSOLUTION  1:  22 144(sub) 148(all), mI(41, 2)    6.56    7.97   18.84  89.89  93.55  90.00 pr:    491.71, r:     983.43
UM TTTSOLUTION  2:  23 144(sub) 148(all), mI(39, 2)   13.12    7.97   19.56  89.89 106.00  90.00 pr:    983.43, r:    1966.86
UM TTTSOLUTION  3:  24 146(sub) 148(all), mI(27, 2)   19.54    7.95   26.23  90.11 105.95  89.87 pr:   1957.77, r:    3915.54
UM TTTSOLUTION  4:  25 144(sub) 146(all), mI(25, 2)    6.56   23.94   18.83  89.92  93.55  89.99 pr:   1475.25, r:    2950.50
UM TTTSOLUTION  5:  26 144(sub) 146(all), aP(44, 0)   10.56   15.35   18.44  98.39  93.63  91.21 pr:   2950.50, r:    2950.50
UM TTTSOLUTION  6:  27 144(sub) 146(all), aP(31, 0)   13.78   15.35   18.44  81.61  77.27  65.00 pr:   3442.25, r:    3442.25
UM TTTSOLUTION  7:  28 144(sub) 146(all), aP(44, 0)   15.74   18.43   18.83  94.83  93.78  92.92 pr:   5422.01, r:    5422.01
Peak table: 148(sub) 148(all)
Best cell:   144 indexed, Niggli mI(41, 2):     6.56     7.97    18.84    89.89    93.55    90.00 prim:    491.71, red:     983.43
Make subset: 0.00000
Make T-vectors: 0.00569
Make unit cell: 0.05570
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 148 obs out of 148 (total:148,skipped:0) (100.00%)
   UB - matrix:
       0.002520    0.002416   -0.002112   (  0.000001    0.000005    0.000001 )
       0.002378   -0.002363   -0.000316   (  0.000002    0.000006    0.000001 )
      -0.001961   -0.000505   -0.001602   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.556(9)  7.946(12) 10.556(12)       
      67.76(12) 75.22(11)  89.89(12)  
      V = 489(1) 
UB fit with 148 obs out of 148 (total:148,skipped:0) (100.00%)
   UB - matrix:
       0.002520    0.002424   -0.002115   (  0.000001    0.000005    0.000002 )
       0.002378   -0.002377   -0.000309   (  0.000001    0.000007    0.000003 )
      -0.001961   -0.000504   -0.001602   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.556(9)  7.946(12) 10.556(12)       
      67.76(12) 75.22(11)  89.89(12)  
      V = 489(1) 
UB fit with 148 obs out of 148 (total:148,skipped:0) (100.00%)
   UB - matrix:
       0.002520    0.002424   -0.002115   (  0.000001    0.000005    0.000002 )
       0.002378   -0.002377   -0.000309   (  0.000001    0.000007    0.000003 )
      -0.001961   -0.000504   -0.001602   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.556(9)  7.946(12) 10.556(12)       
      67.76(12) 75.22(11)  89.89(12)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 148 obs out of 148 (total:148,skipped:0) (100.00%)
   UB - matrix:
       0.002520    0.002424   -0.002115   (  0.000001    0.000005    0.000002 )
       0.002378   -0.002377   -0.000309   (  0.000001    0.000007    0.000003 )
      -0.001961   -0.000504   -0.001602   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.556(9)  7.946(12) 10.556(12)       
      67.76(12) 75.22(11)  89.89(12)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001462    0.001366   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002531   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001366   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002531   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 148 obs out of 148 (total:148,skipped:0) (100.00%)
    unit cell:
       6.556(7)  7.946(10) 18.827(17)       
      89.90(9)  93.62(8)   89.89(10)  
      V = 979(2) 
    unit cell:
       6.5553(17)  7.935(16) 18.854(13)       
      90.0        93.50(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002535   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002535   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.933(13) 18.82(3)        
      89.80(12)  93.64(13)  89.90(14) 
      V = 977(3) 
    unit cell:
       6.554(3)  7.91(4) 18.87(3)       
      90.0      93.48(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002535   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002535   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.933(13) 18.82(3)        
      89.80(12)  93.64(13)  89.90(14) 
      V = 977(3) 
    unit cell:
       6.554(3)  7.91(4) 18.87(3)       
      90.0      93.48(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002535   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000005    0.000001 )
       0.002224   -0.002535   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.933(13) 18.82(3)        
      89.80(12)  93.64(13)  89.90(14) 
      V = 977(3) 
    unit cell:
       6.554(3)  7.91(4) 18.87(3)       
      90.0      93.48(7) 90.0     
      V = 977(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:54 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:54 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 620 peaks in the peak location table
620 peak locations are merged to 135 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 135 unindexed peaks to the CrysAlis peak table (135 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
144 peak differences on 83 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742274!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 142(sub) 144(all), mI(41, 2)    6.56    7.94   18.83  89.84  93.60  89.95 pr:    489.20, r:     978.40
UM TTTSOLUTION  2:   2 134(sub) 144(all), mI(39, 2)   13.11    7.94   19.54  89.82 105.96  90.06 pr:    978.23, r:    1956.46
UM TTTSOLUTION  3:   3 129(sub) 144(all), aP(44, 0)   10.33   14.59   17.79 102.36 100.83 104.03 pr:   2457.82, r:    2457.82
UM TTTSOLUTION  4:   4 140(sub) 142(all), mI(25, 2)    6.56   23.91   18.84  89.95  93.53  89.94 pr:   1474.38, r:    2948.77
UM TTTSOLUTION  5:   5 140(sub) 142(all), aP(44, 0)   10.92   13.79   15.34 115.05  96.50 104.14 pr:   1965.84, r:    1965.84
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.84    93.60    89.95 prim:    489.20, red:     978.40
UM TTTSOLUTION  1:   6 142(sub) 144(all), mI(41, 2)    6.56    7.94   18.83  89.84  93.60  89.95 pr:    489.20, r:     978.40
UM TTTSOLUTION  2:   7 134(sub) 144(all), mI(39, 2)   13.11    7.94   19.54  89.82 105.96  90.06 pr:    978.23, r:    1956.46
UM TTTSOLUTION  3:   8 129(sub) 144(all), aP(44, 0)   10.33   14.59   17.79 102.36 100.83 104.03 pr:   2457.82, r:    2457.82
UM TTTSOLUTION  4:   9 140(sub) 142(all), mI(25, 2)    6.56   23.91   18.84  89.95  93.53  89.94 pr:   1474.38, r:    2948.77
UM TTTSOLUTION  5:  10 140(sub) 142(all), aP(44, 0)   10.92   13.79   15.34 115.05  96.50 104.14 pr:   1965.84, r:    1965.84
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.84    93.60    89.95 prim:    489.20, red:     978.40
UM TTTSOLUTION  1:  11 142(sub) 144(all), mI(41, 2)    6.56    7.94   18.83  89.84  93.60  89.95 pr:    489.20, r:     978.40
UM TTTSOLUTION  2:  12 134(sub) 144(all), mI(39, 2)   13.11    7.94   19.54  89.82 105.96  90.06 pr:    978.23, r:    1956.46
UM TTTSOLUTION  3:  13 129(sub) 144(all), aP(44, 0)   10.33   14.59   17.79 102.36 100.83 104.03 pr:   2457.82, r:    2457.82
UM TTTSOLUTION  4:  14 140(sub) 142(all), mI(25, 2)    6.56   23.91   18.84  89.95  93.53  89.94 pr:   1474.38, r:    2948.77
UM TTTSOLUTION  5:  15 140(sub) 142(all), aP(44, 0)   10.92   13.79   15.34 115.05  96.50 104.14 pr:   1965.84, r:    1965.84
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.84    93.60    89.95 prim:    489.20, red:     978.40
UM TTTSOLUTION  1:  16 142(sub) 144(all), mI(41, 2)    6.56    7.94   18.83  89.84  93.60  89.95 pr:    489.20, r:     978.40
UM TTTSOLUTION  2:  17 134(sub) 144(all), mI(39, 2)   13.11    7.94   19.54  89.82 105.96  90.06 pr:    978.23, r:    1956.46
UM TTTSOLUTION  3:  18 129(sub) 144(all), aP(44, 0)   10.33   14.59   17.79 102.36 100.83 104.03 pr:   2457.82, r:    2457.82
UM TTTSOLUTION  4:  19 140(sub) 142(all), mI(25, 2)    6.56   23.91   18.84  89.95  93.53  89.94 pr:   1474.38, r:    2948.77
UM TTTSOLUTION  5:  20 140(sub) 142(all), aP(44, 0)   10.92   13.79   15.34 115.05  96.50 104.14 pr:   1965.84, r:    1965.84
Peak table: 144(sub) 144(all)
Best cell:   142 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.84    93.60    89.95 prim:    489.20, red:     978.40
Make subset: 0.00000
Make T-vectors: 0.00546
Make unit cell: 0.04900
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000005    0.000001 )
       0.002379    0.002684    0.000309   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002108    0.001602   (  0.000004    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(6)   7.943(8) 10.536(9)       
      111.97(9)  104.75(8)  90.05(8)  
      V = 489.2(8) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002684    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(6)   7.943(8) 10.536(9)       
      111.97(9)  104.75(8)  90.05(8)  
      V = 489.2(8) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002684    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(6)   7.943(8) 10.536(9)       
      111.97(9)  104.75(8)  90.05(8)  
      V = 489.2(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002684    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002108    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(6)   7.943(8) 10.536(9)       
      111.97(9)  104.75(8)  90.05(8)  
      V = 489.2(8) 
   No constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002530   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002530   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001307   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
    unit cell:
       6.556(7)  7.943(10) 18.826(16)       
      89.84(8)  93.60(8)   89.95(9)   
      V = 978(2) 
    unit cell:
       6.5520(17)  7.938(17) 18.847(13)       
      90.0        93.48(4)   90.0       
      V = 978(2) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.936(13) 18.82(2)        
      89.79(12)  93.64(13)  89.92(14) 
      V = 977(3) 
    unit cell:
       6.553(3)  7.91(3) 18.87(3)       
      90.0      93.48(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.936(13) 18.82(2)        
      89.79(12)  93.64(13)  89.92(14) 
      V = 977(3) 
    unit cell:
       6.553(3)  7.91(3) 18.87(3)       
      90.0      93.48(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.936(13) 18.82(2)        
      89.79(12)  93.64(13)  89.92(14) 
      V = 977(3) 
    unit cell:
       6.553(3)  7.91(3) 18.87(3)       
      90.0      93.48(7) 90.0     
      V = 977(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:54 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:54 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 630 peaks in the peak location table
630 peak locations are merged to 138 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 138 unindexed peaks to the CrysAlis peak table (138 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:54 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
156 peak differences on 83 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742274!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 154(sub) 156(all), mI(41, 2)    6.56    7.95   18.83  89.82  93.61  89.91 pr:    489.50, r:     978.99
UM TTTSOLUTION  2:   2 150(sub) 156(all), mI(39, 2)   13.11    7.95   19.54  89.79 105.95  90.09 pr:    978.94, r:    1957.88
UM TTTSOLUTION  3:   3 154(sub) 156(all), mI(27, 2)   19.67    7.95   18.83  90.18  93.61  90.09 pr:   1468.49, r:    2936.97
UM TTTSOLUTION  4:   4 154(sub) 156(all), mP(35, 1)   18.83    7.95   19.67  90.09  93.61  90.18 pr:   2936.97, r:    2936.97
UM TTTSOLUTION  5:   5 154(sub) 154(all), aP(31, 0)   10.90   15.32   15.44  75.41  79.51  83.32 pr:   2447.48, r:    2447.48
UM TTTSOLUTION  6:   6 154(sub) 154(all), aP(44, 0)   10.30   19.54   20.62 100.23 100.97  99.92 pr:   3915.96, r:    3915.96
UM TTTSOLUTION  7:   7 152(sub) 154(all), aP(31, 0)   15.70   18.82   20.46  70.81  74.47  75.26 pr:   5408.38, r:    5408.38
Peak table: 156(sub) 156(all)
Best cell:   154 indexed, Niggli mI(41, 2):     6.56     7.95    18.83    89.82    93.61    89.91 prim:    489.50, red:     978.99
UM TTTSOLUTION  1:   8 154(sub) 156(all), mI(41, 2)    6.56    7.95   18.83  89.82  93.61  89.91 pr:    489.50, r:     978.99
UM TTTSOLUTION  2:   9 150(sub) 156(all), mI(39, 2)   13.11    7.95   19.54  89.79 105.95  90.09 pr:    978.94, r:    1957.88
UM TTTSOLUTION  3:  10 154(sub) 156(all), mI(27, 2)   19.67    7.95   18.83  90.18  93.61  90.09 pr:   1468.49, r:    2936.97
UM TTTSOLUTION  4:  11 154(sub) 156(all), mP(35, 1)   18.83    7.95   19.67  90.09  93.61  90.18 pr:   2936.97, r:    2936.97
UM TTTSOLUTION  5:  12 154(sub) 156(all), aP(44, 0)   10.30   10.90   17.80  91.54 100.83  93.05 pr:   1957.98, r:    1957.98
UM TTTSOLUTION  6:  13 154(sub) 154(all), aP(31, 0)   10.90   15.32   15.44  75.41  79.51  83.32 pr:   2447.48, r:    2447.48
UM TTTSOLUTION  7:  14 152(sub) 154(all), aP(44, 0)   14.59   15.70   17.80 108.86  98.79 110.69 pr:   3441.70, r:    3441.70
Peak table: 156(sub) 156(all)
Best cell:   154 indexed, Niggli mI(41, 2):     6.56     7.95    18.83    89.82    93.61    89.91 prim:    489.50, red:     978.99
UM TTTSOLUTION  1:  15 154(sub) 156(all), mI(41, 2)    6.56    7.95   18.83  89.82  93.61  89.91 pr:    489.50, r:     978.99
UM TTTSOLUTION  2:  16 150(sub) 156(all), mI(39, 2)   13.11    7.95   19.54  89.79 105.95  90.09 pr:    978.94, r:    1957.88
UM TTTSOLUTION  3:  17 154(sub) 156(all), mI(27, 2)   19.67    7.95   18.83  90.18  93.61  90.09 pr:   1468.49, r:    2936.97
UM TTTSOLUTION  4:  18 154(sub) 156(all), mP(35, 1)   18.83    7.95   19.67  90.09  93.61  90.18 pr:   2936.97, r:    2936.97
UM TTTSOLUTION  5:  19 154(sub) 156(all), aP(44, 0)   10.30   10.90   17.80  91.54 100.83  93.05 pr:   1957.98, r:    1957.98
UM TTTSOLUTION  6:  20 154(sub) 154(all), aP(31, 0)   10.90   15.32   15.44  75.41  79.51  83.32 pr:   2447.48, r:    2447.48
UM TTTSOLUTION  7:  21 152(sub) 154(all), aP(44, 0)   14.59   15.70   17.80 108.86  98.79 110.69 pr:   3441.70, r:    3441.70
Peak table: 156(sub) 156(all)
Best cell:   154 indexed, Niggli mI(41, 2):     6.56     7.95    18.83    89.82    93.61    89.91 prim:    489.50, red:     978.99
UM TTTSOLUTION  1:  22 154(sub) 156(all), mI(41, 2)    6.56    7.95   18.83  89.82  93.61  89.91 pr:    489.50, r:     978.99
UM TTTSOLUTION  2:  23 150(sub) 156(all), mI(39, 2)   13.11    7.95   19.54  89.79 105.95  90.09 pr:    978.94, r:    1957.88
UM TTTSOLUTION  3:  24 154(sub) 156(all), mI(27, 2)   19.67    7.95   18.83  90.18  93.61  90.09 pr:   1468.49, r:    2936.97
UM TTTSOLUTION  4:  25 154(sub) 156(all), mP(35, 1)   18.83    7.95   19.67  90.09  93.61  90.18 pr:   2936.97, r:    2936.97
UM TTTSOLUTION  5:  26 154(sub) 156(all), aP(44, 0)   10.30   10.90   17.80  91.54 100.83  93.05 pr:   1957.98, r:    1957.98
UM TTTSOLUTION  6:  27 154(sub) 154(all), aP(31, 0)   10.90   15.32   15.44  75.41  79.51  83.32 pr:   2447.48, r:    2447.48
UM TTTSOLUTION  7:  28 152(sub) 154(all), aP(44, 0)   14.59   15.70   17.80 108.86  98.79 110.69 pr:   3441.70, r:    3441.70
Peak table: 156(sub) 156(all)
Best cell:   154 indexed, Niggli mI(41, 2):     6.56     7.95    18.83    89.82    93.61    89.91 prim:    489.50, red:     978.99
Make subset: 0.00000
Make T-vectors: 0.00582
Make unit cell: 0.06729
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002116   (  0.000001    0.000004    0.000001 )
       0.002380    0.002682    0.000308   (  0.000002    0.000006    0.000001 )
      -0.001961    0.002107    0.001602   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(7)   7.949(9) 10.535(9)       
      111.96(9)  104.73(8)  90.09(9)  
      V = 489.5(9) 
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002116   (  0.000001    0.000003    0.000002 )
       0.002380    0.002682    0.000308   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002107    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(7)   7.949(9) 10.535(9)       
      111.96(9)  104.73(8)  90.09(9)  
      V = 489.5(9) 
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002116   (  0.000001    0.000003    0.000002 )
       0.002380    0.002682    0.000308   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002107    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(7)   7.949(9) 10.535(9)       
      111.96(9)  104.73(8)  90.09(9)  
      V = 489.5(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002116   (  0.000001    0.000003    0.000002 )
       0.002380    0.002682    0.000308   (  0.000001    0.000005    0.000003 )
      -0.001961    0.002107    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(7)   7.949(9) 10.535(9)       
      111.96(9)  104.73(8)  90.09(9)  
      V = 489.5(9) 
   No constraint
   UB - matrix:
       0.001462    0.001369   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002226   -0.002528   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001306   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001369   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002226   -0.002528   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002762   -0.001306   -0.000801   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
       6.555(8)  7.949(11) 18.826(16)       
      89.82(9)  93.61(8)   89.91(10)  
      V = 979(2) 
    unit cell:
       6.5501(17)  7.947(17) 18.841(13)       
      90.0        93.47(4)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.937(13) 18.82(2)        
      89.78(12)  93.64(13)  89.89(14) 
      V = 977(3) 
    unit cell:
       6.553(3)  7.92(3) 18.87(3)       
      90.0      93.47(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.937(13) 18.82(2)        
      89.78(12)  93.64(13)  89.89(14) 
      V = 977(3) 
    unit cell:
       6.553(3)  7.92(3) 18.87(3)       
      90.0      93.47(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001372   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002225   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000801   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       6.553(12)  7.937(13) 18.82(2)        
      89.78(12)  93.64(13)  89.89(14) 
      V = 977(3) 
    unit cell:
       6.553(3)  7.92(3) 18.87(3)       
      90.0      93.47(7) 90.0     
      V = 977(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:55 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:55 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 639 peaks in the peak location table
639 peak locations are merged to 139 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 139 unindexed peaks to the CrysAlis peak table (139 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
152 peak differences on 84 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742275!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.83  89.96  93.56  89.95 pr:    491.64, r:     983.28
UM TTTSOLUTION  2:   2 138(sub) 152(all), mC(39, 2)   19.54    7.95   13.11  90.06 105.93  89.84 pr:    978.65, r:    1957.31
UM TTTSOLUTION  3:   3 142(sub) 152(all), mC(39, 2)   19.53    7.94   19.66  90.10 105.92  89.78 pr:   1466.66, r:    2933.32
UM TTTSOLUTION  4:   4 146(sub) 152(all), aP(44, 0)   10.56   13.11   15.70 104.30 100.42 104.79 pr:   1967.48, r:    1967.48
UM TTTSOLUTION  5:   5 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.31  88.67 pr:   2447.35, r:    2447.35
UM TTTSOLUTION  6:   6 137(sub) 150(all), aP(31, 0)   13.78   15.34   15.70  79.32  88.76  65.00 pr:   2949.83, r:    2949.83
UM TTTSOLUTION  7:   7 146(sub) 148(all), aP(31, 0)   10.56   17.25   19.81  82.02  82.70  75.31 pr:   3443.09, r:    3443.09
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.83    89.96    93.56    89.95 prim:    491.64, red:     983.28
UM TTTSOLUTION  1:   8 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.83  89.96  93.56  89.95 pr:    491.64, r:     983.28
UM TTTSOLUTION  2:   9 138(sub) 152(all), mC(39, 2)   19.54    7.95   13.11  90.06 105.93  89.84 pr:    978.65, r:    1957.31
UM TTTSOLUTION  3:  10 142(sub) 152(all), mC(39, 2)   19.53    7.94   19.66  90.10 105.92  89.78 pr:   1466.66, r:    2933.32
UM TTTSOLUTION  4:  11 146(sub) 152(all), aP(44, 0)   10.56   13.11   15.70 104.30 100.42 104.79 pr:   1967.48, r:    1967.48
UM TTTSOLUTION  5:  12 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.31  88.67 pr:   2447.35, r:    2447.35
UM TTTSOLUTION  6:  13 137(sub) 150(all), aP(31, 0)   13.78   15.34   15.70  79.32  88.76  65.00 pr:   2949.83, r:    2949.83
UM TTTSOLUTION  7:  14 146(sub) 148(all), aP(31, 0)   10.56   17.25   19.81  82.02  82.70  75.31 pr:   3443.09, r:    3443.09
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.83    89.96    93.56    89.95 prim:    491.64, red:     983.28
UM TTTSOLUTION  1:  15 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.83  89.96  93.56  89.95 pr:    491.64, r:     983.28
UM TTTSOLUTION  2:  16 138(sub) 152(all), mC(39, 2)   19.54    7.95   13.11  90.06 105.93  89.84 pr:    978.65, r:    1957.31
UM TTTSOLUTION  3:  17 142(sub) 152(all), mC(39, 2)   19.53    7.94   19.66  90.10 105.92  89.78 pr:   1466.66, r:    2933.32
UM TTTSOLUTION  4:  18 146(sub) 152(all), aP(44, 0)   10.56   13.11   15.70 104.30 100.42 104.79 pr:   1967.48, r:    1967.48
UM TTTSOLUTION  5:  19 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.31  88.67 pr:   2447.35, r:    2447.35
UM TTTSOLUTION  6:  20 137(sub) 150(all), aP(31, 0)   13.78   15.34   15.70  79.32  88.76  65.00 pr:   2949.83, r:    2949.83
UM TTTSOLUTION  7:  21 146(sub) 148(all), aP(31, 0)   10.56   17.25   19.81  82.02  82.70  75.31 pr:   3443.09, r:    3443.09
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.83    89.96    93.56    89.95 prim:    491.64, red:     983.28
UM TTTSOLUTION  1:  22 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.83  89.96  93.56  89.95 pr:    491.64, r:     983.28
UM TTTSOLUTION  2:  23 138(sub) 152(all), mC(39, 2)   19.54    7.95   13.11  90.06 105.93  89.84 pr:    978.65, r:    1957.31
UM TTTSOLUTION  3:  24 142(sub) 152(all), mC(39, 2)   19.53    7.94   19.66  90.10 105.92  89.78 pr:   1466.66, r:    2933.32
UM TTTSOLUTION  4:  25 146(sub) 152(all), aP(44, 0)   10.56   13.11   15.70 104.30 100.42 104.79 pr:   1967.48, r:    1967.48
UM TTTSOLUTION  5:  26 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.31  88.67 pr:   2447.35, r:    2447.35
UM TTTSOLUTION  6:  27 137(sub) 150(all), aP(31, 0)   13.78   15.34   15.70  79.32  88.76  65.00 pr:   2949.83, r:    2949.83
UM TTTSOLUTION  7:  28 146(sub) 148(all), aP(31, 0)   10.56   17.25   19.81  82.02  82.70  75.31 pr:   3443.09, r:    3443.09
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.83    89.96    93.56    89.95 prim:    491.64, red:     983.28
Make subset: 0.00000
Make T-vectors: 0.00537
Make unit cell: 0.05423
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002420   -0.002112   (  0.000001    0.000004    0.000001 )
      -0.002379    0.002359   -0.000316   (  0.000002    0.000006    0.000001 )
       0.001962    0.000503   -0.001603   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.952(12) 10.556(12)       
      112.30(13) 104.74(11)  89.95(12)  
      V = 489(1) 
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002428   -0.002116   (  0.000001    0.000005    0.000002 )
      -0.002379    0.002372   -0.000310   (  0.000001    0.000007    0.000003 )
       0.001962    0.000502   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.952(12) 10.556(12)       
      112.30(13) 104.74(11)  89.95(12)  
      V = 489(1) 
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002428   -0.002116   (  0.000001    0.000005    0.000002 )
      -0.002379    0.002372   -0.000310   (  0.000001    0.000007    0.000003 )
       0.001962    0.000502   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.952(12) 10.556(12)       
      112.30(13) 104.74(11)  89.95(12)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002428   -0.002116   (  0.000001    0.000005    0.000002 )
      -0.002379    0.002372   -0.000310   (  0.000001    0.000007    0.000003 )
       0.001962    0.000502   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.952(12) 10.556(12)       
      112.30(13) 104.74(11)  89.95(12)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002527   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002527   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
    unit cell:
       6.555(7)  7.952(10) 18.819(16)       
      89.84(9)  93.63(8)   89.95(10)  
      V = 979(2) 
    unit cell:
       6.5518(16)  7.943(17) 18.845(13)       
      90.0        93.50(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001463    0.001371   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001301   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001371   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001301   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
    unit cell:
       6.552(12)  7.942(13) 18.82(2)        
      89.78(12)  93.66(13)  89.88(14) 
      V = 977(3) 
    unit cell:
       6.549(3)  7.93(3) 18.86(3)       
      90.0      93.50(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001371   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001301   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001371   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001301   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
    unit cell:
       6.552(12)  7.942(13) 18.82(2)        
      89.78(12)  93.66(13)  89.88(14) 
      V = 977(3) 
    unit cell:
       6.549(3)  7.93(3) 18.86(3)       
      90.0      93.50(7) 90.0     
      V = 977(5) 
   No constraint
   UB - matrix:
       0.001463    0.001371   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001301   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001371   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002765   -0.001301   -0.000802   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 139 obs out of 139 (total:139,skipped:0) (100.00%)
    unit cell:
       6.552(12)  7.942(13) 18.82(2)        
      89.78(12)  93.66(13)  89.88(14) 
      V = 977(3) 
    unit cell:
       6.549(3)  7.93(3) 18.86(3)       
      90.0      93.50(7) 90.0     
      V = 977(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:55 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:55 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 649 peaks in the peak location table
649 peak locations are merged to 141 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 141 unindexed peaks to the CrysAlis peak table (141 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:55 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
154 peak differences on 85 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742275!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.84  93.63  89.95 pr:    489.55, r:     979.11
UM TTTSOLUTION  2:   2 151(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.92 105.98  90.04 pr:    983.67, r:    1967.34
UM TTTSOLUTION  3:   3 150(sub) 154(all), mC(27, 2)   20.32    7.98   19.67  89.94 112.35  89.98 pr:   1475.44, r:    2950.89
UM TTTSOLUTION  4:   4 152(sub) 154(all), aP(44, 0)   10.30   10.90   17.79  91.51 100.86  93.08 pr:   1958.21, r:    1958.21
UM TTTSOLUTION  5:   5 141(sub) 152(all), aP(44, 0)   10.34   14.60   17.79 102.35 100.85 103.91 pr:   2463.30, r:    2463.30
UM TTTSOLUTION  6:   6 140(sub) 152(all), aP(31, 0)   10.92   15.34   21.95  70.58  85.08  83.52 pr:   3439.60, r:    3439.60
UM TTTSOLUTION  7:   7 150(sub) 152(all), aP(44, 0)   10.92   17.80   21.23 103.19 100.95  91.42 pr:   3934.52, r:    3934.52
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.84    93.63    89.95 prim:    489.55, red:     979.11
UM TTTSOLUTION  1:   8 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.84  93.63  89.95 pr:    489.55, r:     979.11
UM TTTSOLUTION  2:   9 151(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.92 105.98  90.04 pr:    983.67, r:    1967.34
UM TTTSOLUTION  3:  10 150(sub) 154(all), mC(27, 2)   20.32    7.98   19.67  89.94 112.35  89.98 pr:   1475.44, r:    2950.89
UM TTTSOLUTION  4:  11 152(sub) 154(all), aP(44, 0)   10.30   10.90   17.79  91.51 100.86  93.08 pr:   1958.21, r:    1958.21
UM TTTSOLUTION  5:  12 148(sub) 154(all), aP(31, 0)   10.92   15.70   18.81  75.34  86.82  71.14 pr:   2951.02, r:    2951.02
UM TTTSOLUTION  6:  13 141(sub) 152(all), aP(44, 0)   10.34   14.60   17.79 102.35 100.85 103.91 pr:   2463.30, r:    2463.30
UM TTTSOLUTION  7:  14 140(sub) 152(all), aP(31, 0)   10.92   15.34   21.95  70.58  85.08  83.52 pr:   3439.60, r:    3439.60
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.84    93.63    89.95 prim:    489.55, red:     979.11
UM TTTSOLUTION  1:  15 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.84  93.63  89.95 pr:    489.55, r:     979.11
UM TTTSOLUTION  2:  16 151(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.92 105.98  90.04 pr:    983.67, r:    1967.34
UM TTTSOLUTION  3:  17 150(sub) 154(all), mC(27, 2)   20.32    7.98   19.67  89.94 112.35  89.98 pr:   1475.44, r:    2950.89
UM TTTSOLUTION  4:  18 148(sub) 154(all), aP(31, 0)   10.92   15.70   18.81  75.34  86.82  71.14 pr:   2951.02, r:    2951.02
UM TTTSOLUTION  5:  19 140(sub) 152(all), aP(31, 0)   10.92   15.34   21.95  70.58  85.08  83.52 pr:   3439.60, r:    3439.60
UM TTTSOLUTION  6:  20 142(sub) 152(all), aP(44, 0)   10.32   17.82   21.83  91.43  93.27 100.95 pr:   3933.99, r:    3933.99
UM TTTSOLUTION  7:  21 140(sub) 150(all), mC(14, 2)   13.11   15.91   18.82  89.84  93.63  89.95 pr:   1958.22, r:    3916.44
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.84    93.63    89.95 prim:    489.55, red:     979.11
UM TTTSOLUTION  1:  22 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.84  93.63  89.95 pr:    489.55, r:     979.11
UM TTTSOLUTION  2:  23 151(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.92 105.98  90.04 pr:    983.67, r:    1967.34
UM TTTSOLUTION  3:  24 150(sub) 154(all), mC(27, 2)   20.32    7.98   19.67  89.94 112.35  89.98 pr:   1475.44, r:    2950.89
UM TTTSOLUTION  4:  25 148(sub) 154(all), aP(31, 0)   10.92   15.70   18.81  75.34  86.82  71.14 pr:   2951.02, r:    2951.02
UM TTTSOLUTION  5:  26 140(sub) 152(all), aP(31, 0)   10.92   15.34   21.95  70.58  85.08  83.52 pr:   3439.60, r:    3439.60
UM TTTSOLUTION  6:  27 142(sub) 152(all), aP(44, 0)   10.32   17.82   21.83  91.43  93.27 100.95 pr:   3933.99, r:    3933.99
UM TTTSOLUTION  7:  28 140(sub) 150(all), mC(14, 2)   13.11   15.91   18.82  89.84  93.63  89.95 pr:   1958.22, r:    3916.44
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.84    93.63    89.95 prim:    489.55, red:     979.11
Make subset: 0.00000
Make T-vectors: 0.00638
Make unit cell: 0.06342
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000004    0.000001 )
       0.002379    0.002682    0.000310   (  0.000002    0.000006    0.000001 )
      -0.001962    0.002105    0.001604   (  0.000003    0.000011    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.953(9) 10.534(9)       
      112.01(9)  104.73(8)  90.05(8)  
      V = 489.6(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002682    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.953(9) 10.534(9)       
      112.01(9)  104.73(8)  90.05(8)  
      V = 489.6(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002682    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.953(9) 10.534(9)       
      112.01(9)  104.73(8)  90.05(8)  
      V = 489.6(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002682    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.953(9) 10.534(9)       
      112.01(9)  104.73(8)  90.05(8)  
      V = 489.6(8) 
   No constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002527   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002527   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
       6.555(7)  7.953(10) 18.819(16)       
      89.84(8)  93.63(8)   89.95(9)   
      V = 979(2) 
    unit cell:
       6.5520(16)  7.944(17) 18.846(13)       
      90.0        93.50(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 141 obs out of 141 (total:141,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.946(12) 18.82(2)        
      89.77(11)  93.69(12)  89.82(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 141 obs out of 141 (total:141,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.946(12) 18.82(2)        
      89.77(11)  93.69(12)  89.82(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002533   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 141 obs out of 141 (total:141,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.946(12) 18.82(2)        
      89.77(11)  93.69(12)  89.82(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:56 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:56 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 658 peaks in the peak location table
658 peak locations are merged to 142 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 142 unindexed peaks to the CrysAlis peak table (142 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:56 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
154 peak differences on 86 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742276!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.83  93.63  89.94 pr:    489.24, r:     978.48
UM TTTSOLUTION  2:   2 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.90 112.27  89.86 pr:   1477.42, r:    2954.84
UM TTTSOLUTION  3:   3 142(sub) 154(all), mP(33, 1)    6.56    7.98   18.86  90.19  93.51  90.10 pr:    984.95, r:     984.95
UM TTTSOLUTION  4:   4 117(sub) 154(all), aP(44, 0)   10.34   14.59   17.79 102.33 100.84 103.93 pr:   2462.98, r:    2462.98
UM TTTSOLUTION  5:   5 132(sub) 152(all), aP(44, 0)    6.56   15.44   20.50 104.30  93.18  99.98 pr:   1969.81, r:    1969.81
UM TTTSOLUTION  6:   6 127(sub) 150(all), aP(44, 0)   10.93   17.23   17.78 114.90  91.57 101.76 pr:   2948.82, r:    2948.82
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.83    93.63    89.94 prim:    489.24, red:     978.48
UM TTTSOLUTION  1:   7 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.83  93.63  89.94 pr:    489.24, r:     978.48
UM TTTSOLUTION  2:   8 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.92 105.98  90.04 pr:    983.26, r:    1966.53
UM TTTSOLUTION  3:   9 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.90 112.27  89.86 pr:   1477.42, r:    2954.84
UM TTTSOLUTION  4:  10 132(sub) 152(all), aP(44, 0)    6.56   15.44   20.50 104.30  93.18  99.98 pr:   1969.81, r:    1969.81
UM TTTSOLUTION  5:  11 145(sub) 152(all), aP(31, 0)   10.92   15.36   15.45  75.28  79.70  83.64 pr:   2460.65, r:    2460.65
UM TTTSOLUTION  6:  12 127(sub) 150(all), aP(44, 0)   10.93   17.23   17.78 114.90  91.57 101.76 pr:   2948.82, r:    2948.82
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.83    93.63    89.94 prim:    489.24, red:     978.48
UM TTTSOLUTION  1:  13 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.83  93.63  89.94 pr:    489.24, r:     978.48
UM TTTSOLUTION  2:  14 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.92 105.98  90.04 pr:    983.26, r:    1966.53
UM TTTSOLUTION  3:  15 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.90 112.27  89.86 pr:   1477.42, r:    2954.84
UM TTTSOLUTION  4:  16 148(sub) 152(all), aP(31, 0)   10.32   13.78   21.83  75.88  86.74  78.33 pr:   2948.36, r:    2948.36
UM TTTSOLUTION  5:  17 152(sub) 150(all), mC(14, 2)   13.11   15.90   18.82  89.83  93.63  89.94 pr:   1956.96, r:    3913.92
UM TTTSOLUTION  6:  18 149(sub) 150(all), mC(39, 2)   26.38    7.98   23.62  90.03  98.26  89.92 pr:   2458.16, r:    4916.32
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.83    93.63    89.94 prim:    489.24, red:     978.48
UM TTTSOLUTION  1:  19 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.82  89.83  93.63  89.94 pr:    489.24, r:     978.48
UM TTTSOLUTION  2:  20 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.92 105.98  90.04 pr:    983.26, r:    1966.53
UM TTTSOLUTION  3:  21 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.90 112.27  89.86 pr:   1477.42, r:    2954.84
UM TTTSOLUTION  4:  22 148(sub) 152(all), aP(31, 0)   10.32   13.78   21.83  75.88  86.74  78.33 pr:   2948.36, r:    2948.36
UM TTTSOLUTION  5:  23 152(sub) 150(all), mC(14, 2)   13.11   15.90   18.82  89.83  93.63  89.94 pr:   1956.96, r:    3913.92
UM TTTSOLUTION  6:  24 149(sub) 150(all), mC(39, 2)   26.38    7.98   23.62  90.03  98.26  89.92 pr:   2458.16, r:    4916.32
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.82    89.83    93.63    89.94 prim:    489.24, red:     978.48
Make subset: 0.00001
Make T-vectors: 0.00594
Make unit cell: 0.05770
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000004    0.000001 )
       0.002379    0.002683    0.000309   (  0.000002    0.000006    0.000001 )
      -0.001962    0.002106    0.001603   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.948(9) 10.532(9)       
      111.98(9)  104.73(8)  90.06(8)  
      V = 489.2(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002106    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.948(9) 10.532(9)       
      111.98(9)  104.73(8)  90.06(8)  
      V = 489.2(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002106    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.948(9) 10.532(9)       
      111.98(9)  104.73(8)  90.06(8)  
      V = 489.2(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000312    0.002116   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002106    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.948(9) 10.532(9)       
      111.98(9)  104.73(8)  90.06(8)  
      V = 489.2(8) 
   No constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002529   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002529   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001305   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
       6.555(7)  7.948(11) 18.820(16)       
      89.83(9)  93.63(8)   89.94(10)  
      V = 978(2) 
    unit cell:
       6.5506(16)  7.942(17) 18.842(13)       
      90.0        93.50(3)   90.0       
      V = 978(2) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.946(12) 18.81(2)        
      89.76(12)  93.69(12)  89.80(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.946(12) 18.81(2)        
      89.76(12)  93.69(12)  89.80(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.946(12) 18.81(2)        
      89.76(12)  93.69(12)  89.80(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:56 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 666 peaks in the peak location table
666 peak locations are merged to 143 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 143 unindexed peaks to the CrysAlis peak table (143 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
152 peak differences on 88 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742277!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.84  89.95  93.57  89.96 pr:    491.60, r:     983.20
UM TTTSOLUTION  2:   2 148(sub) 152(all), mI(39, 2)   13.11    7.98   19.55  89.95 105.98  90.04 pr:    983.06, r:    1966.12
UM TTTSOLUTION  3:   3 140(sub) 152(all), mC(27, 2)   20.33    7.98   19.67  89.95 112.34  89.94 pr:   1475.74, r:    2951.49
UM TTTSOLUTION  4:   4 133(sub) 152(all), mC(39, 2)   38.81    7.94   22.24  89.76  93.44  89.99 pr:   3422.07, r:    6844.15
UM TTTSOLUTION  5:   5 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.30  88.68 pr:   2447.17, r:    2447.17
UM TTTSOLUTION  6:   6 150(sub) 152(all), aP(31, 0)   10.30   15.34   20.32  71.05  75.86  81.75 pr:   2936.60, r:    2936.60
UM TTTSOLUTION  7:   7 150(sub) 150(all), aP(44, 0)   15.34   15.68   20.41 105.70 104.52 100.63 pr:   4404.91, r:    4404.91
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.84    89.95    93.57    89.96 prim:    491.60, red:     983.20
UM TTTSOLUTION  1:   8 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.84  89.95  93.57  89.96 pr:    491.60, r:     983.20
UM TTTSOLUTION  2:   9 148(sub) 152(all), mI(39, 2)   13.11    7.98   19.55  89.95 105.98  90.04 pr:    983.06, r:    1966.12
UM TTTSOLUTION  3:  10 140(sub) 152(all), mC(27, 2)   20.33    7.98   19.67  89.95 112.34  89.94 pr:   1475.74, r:    2951.49
UM TTTSOLUTION  4:  11 142(sub) 152(all), mC(27, 2)   19.53    7.94   26.22  90.10 105.92  89.78 pr:   1955.42, r:    3910.84
UM TTTSOLUTION  5:  12 133(sub) 152(all), mC(39, 2)   38.81    7.94   22.24  89.76  93.44  89.99 pr:   3422.07, r:    6844.15
UM TTTSOLUTION  6:  13 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.30  88.68 pr:   2447.17, r:    2447.17
UM TTTSOLUTION  7:  14 150(sub) 152(all), aP(31, 0)   10.30   15.34   20.32  71.05  75.86  81.75 pr:   2936.60, r:    2936.60
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.84    89.95    93.57    89.96 prim:    491.60, red:     983.20
UM TTTSOLUTION  1:  15 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.84  89.95  93.57  89.96 pr:    491.60, r:     983.20
UM TTTSOLUTION  2:  16 148(sub) 152(all), mI(39, 2)   13.11    7.98   19.55  89.95 105.98  90.04 pr:    983.06, r:    1966.12
UM TTTSOLUTION  3:  17 140(sub) 152(all), mC(27, 2)   20.33    7.98   19.67  89.95 112.34  89.94 pr:   1475.74, r:    2951.49
UM TTTSOLUTION  4:  18 142(sub) 152(all), mC(27, 2)   19.53    7.94   26.22  90.10 105.92  89.78 pr:   1955.42, r:    3910.84
UM TTTSOLUTION  5:  19 133(sub) 152(all), mC(39, 2)   38.81    7.94   22.24  89.76  93.44  89.99 pr:   3422.07, r:    6844.15
UM TTTSOLUTION  6:  20 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.30  88.68 pr:   2447.17, r:    2447.17
UM TTTSOLUTION  7:  21 150(sub) 152(all), aP(31, 0)   10.30   15.34   20.32  71.05  75.86  81.75 pr:   2936.60, r:    2936.60
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.84    89.95    93.57    89.96 prim:    491.60, red:     983.20
UM TTTSOLUTION  1:  22 137(sub) 152(all), mI(41, 2)    6.56    7.98   18.84  89.95  93.57  89.96 pr:    491.60, r:     983.20
UM TTTSOLUTION  2:  23 148(sub) 152(all), mI(39, 2)   13.11    7.98   19.55  89.95 105.98  90.04 pr:    983.06, r:    1966.12
UM TTTSOLUTION  3:  24 140(sub) 152(all), mC(27, 2)   20.33    7.98   19.67  89.95 112.34  89.94 pr:   1475.74, r:    2951.49
UM TTTSOLUTION  4:  25 142(sub) 152(all), mC(27, 2)   19.53    7.94   26.22  90.10 105.92  89.78 pr:   1955.42, r:    3910.84
UM TTTSOLUTION  5:  26 133(sub) 152(all), mC(39, 2)   38.81    7.94   22.24  89.76  93.44  89.99 pr:   3422.07, r:    6844.15
UM TTTSOLUTION  6:  27 150(sub) 152(all), aP(31, 0)   10.53   15.34   15.68  79.37  79.30  88.68 pr:   2447.17, r:    2447.17
UM TTTSOLUTION  7:  28 150(sub) 152(all), aP(31, 0)   10.30   15.34   20.32  71.05  75.86  81.75 pr:   2936.60, r:    2936.60
Peak table: 152(sub) 152(all)
Best cell:   137 indexed, Niggli mI(41, 2):     6.56     7.98    18.84    89.95    93.57    89.96 prim:    491.60, red:     983.20
Make subset: 0.00001
Make T-vectors: 0.00550
Make unit cell: 0.07162
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002419   -0.002112   (  0.000001    0.000004    0.000001 )
      -0.002379    0.002360   -0.000316   (  0.000002    0.000006    0.000001 )
       0.001962    0.000503   -0.001603   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.951(12) 10.556(12)       
      112.29(13) 104.74(11)  89.94(12)  
      V = 489(1) 
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002427   -0.002116   (  0.000001    0.000005    0.000002 )
      -0.002379    0.002373   -0.000310   (  0.000001    0.000007    0.000003 )
       0.001962    0.000503   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.951(12) 10.556(12)       
      112.29(13) 104.74(11)  89.94(12)  
      V = 489(1) 
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002427   -0.002116   (  0.000001    0.000005    0.000002 )
      -0.002379    0.002373   -0.000310   (  0.000001    0.000007    0.000003 )
       0.001962    0.000503   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.951(12) 10.556(12)       
      112.29(13) 104.74(11)  89.94(12)  
      V = 489(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002427   -0.002116   (  0.000001    0.000005    0.000002 )
      -0.002379    0.002373   -0.000310   (  0.000001    0.000007    0.000003 )
       0.001962    0.000503   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(9)   7.951(12) 10.556(12)       
      112.29(13) 104.74(11)  89.94(12)  
      V = 489(1) 
   No constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002528   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001462    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002528   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001304   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
    unit cell:
       6.555(7)  7.951(10) 18.821(16)       
      89.84(9)  93.63(8)   89.94(10)  
      V = 979(2) 
    unit cell:
       6.5514(17)  7.944(17) 18.844(13)       
      90.0        93.50(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.945(12) 18.81(2)        
      89.76(12)  93.69(12)  89.81(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.945(12) 18.81(2)        
      89.76(12)  93.69(12)  89.81(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
   No constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001370   -0.001058   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000006    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
       6.552(11)  7.945(12) 18.81(2)        
      89.76(12)  93.69(12)  89.81(13) 
      V = 977(2) 
    unit cell:
       6.546(3)  7.94(3) 18.84(2)       
      90.0      93.52(7) 90.0     
      V = 977(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 679 peaks in the peak location table
679 peak locations are merged to 146 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 146 unindexed peaks to the CrysAlis peak table (146 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
158 peak differences on 89 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742277!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 156(sub) 158(all), mI(41, 2)    6.56    8.00   18.86  89.74  93.49  89.83 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:   2 153(sub) 158(all), mI(39, 2)   13.12    8.01   19.59  89.65 106.04  90.17 pr:    988.68, r:    1977.36
UM TTTSOLUTION  3:   3 149(sub) 158(all), mI(27, 2)   19.68    8.01   18.87  90.35  93.48  90.16 pr:   1483.54, r:    2967.09
UM TTTSOLUTION  4:   4 150(sub) 156(all), aP(31, 0)   13.81   14.60   15.45  86.83  72.24  87.60 pr:   2960.67, r:    2960.67
UM TTTSOLUTION  5:   5 150(sub) 140(all), mC(41, 2)   37.72   15.99    6.56  89.88  93.52  89.76 pr:   1973.78, r:    3947.56
Peak table: 158(sub) 158(all)
Best cell:   156 indexed, Niggli mI(41, 2):     6.56     8.00    18.86    89.74    93.49    89.83 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:   6 156(sub) 158(all), mI(41, 2)    6.56    8.00   18.86  89.74  93.49  89.83 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:   7 153(sub) 158(all), mI(39, 2)   13.12    8.01   19.59  89.65 106.04  90.17 pr:    988.68, r:    1977.36
UM TTTSOLUTION  3:   8 149(sub) 158(all), mI(27, 2)   19.68    8.01   18.87  90.35  93.48  90.16 pr:   1483.54, r:    2967.09
UM TTTSOLUTION  4:   9 152(sub) 156(all), aP(31, 0)   13.80   14.59   15.35  62.09  65.08  83.12 pr:   2464.22, r:    2464.22
UM TTTSOLUTION  5:  10 150(sub) 156(all), aP(31, 0)   13.81   14.60   15.45  86.83  72.24  87.60 pr:   2960.67, r:    2960.67
UM TTTSOLUTION  6:  11 150(sub) 140(all), mC(41, 2)   37.72   15.99    6.56  89.88  93.52  89.76 pr:   1973.78, r:    3947.56
Peak table: 158(sub) 158(all)
Best cell:   156 indexed, Niggli mI(41, 2):     6.56     8.00    18.86    89.74    93.49    89.83 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:  12 156(sub) 158(all), mI(41, 2)    6.56    8.00   18.86  89.74  93.49  89.83 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  13 153(sub) 158(all), mI(39, 2)   13.12    8.01   19.59  89.65 106.04  90.17 pr:    988.68, r:    1977.36
UM TTTSOLUTION  3:  14 149(sub) 158(all), mI(27, 2)   19.68    8.01   18.87  90.35  93.48  90.16 pr:   1483.54, r:    2967.09
UM TTTSOLUTION  4:  15 152(sub) 156(all), aP(31, 0)   13.80   14.59   15.35  62.09  65.08  83.12 pr:   2464.22, r:    2464.22
UM TTTSOLUTION  5:  16 150(sub) 156(all), aP(31, 0)   13.81   14.60   15.45  86.83  72.24  87.60 pr:   2960.67, r:    2960.67
UM TTTSOLUTION  6:  17 150(sub) 140(all), mC(41, 2)   37.72   15.99    6.56  89.88  93.52  89.76 pr:   1973.78, r:    3947.56
Peak table: 158(sub) 158(all)
Best cell:   156 indexed, Niggli mI(41, 2):     6.56     8.00    18.86    89.74    93.49    89.83 prim:    494.02, red:     988.03
UM TTTSOLUTION  1:  18 156(sub) 158(all), mI(41, 2)    6.56    8.00   18.86  89.74  93.49  89.83 pr:    494.02, r:     988.03
UM TTTSOLUTION  2:  19 153(sub) 158(all), mI(39, 2)   13.12    8.01   19.59  89.65 106.04  90.17 pr:    988.68, r:    1977.36
UM TTTSOLUTION  3:  20 149(sub) 158(all), mI(27, 2)   19.68    8.01   18.87  90.35  93.48  90.16 pr:   1483.54, r:    2967.09
UM TTTSOLUTION  4:  21 152(sub) 156(all), aP(31, 0)   13.80   14.59   15.35  62.09  65.08  83.12 pr:   2464.22, r:    2464.22
UM TTTSOLUTION  5:  22 150(sub) 156(all), aP(31, 0)   13.81   14.60   15.45  86.83  72.24  87.60 pr:   2960.67, r:    2960.67
UM TTTSOLUTION  6:  23 150(sub) 140(all), mC(41, 2)   37.72   15.99    6.56  89.88  93.52  89.76 pr:   1973.78, r:    3947.56
Peak table: 158(sub) 158(all)
Best cell:   156 indexed, Niggli mI(41, 2):     6.56     8.00    18.86    89.74    93.49    89.83 prim:    494.02, red:     988.03
Make subset: 0.00000
Make T-vectors: 0.00656
Make unit cell: 0.05173
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002410   -0.002108   (  0.000001    0.000004    0.000001 )
      -0.002377    0.002347   -0.000321   (  0.000002    0.000006    0.000001 )
       0.001962    0.000504   -0.001603   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.558(8)   7.982(12) 10.558(11)       
      112.10(12) 104.76(10)  90.09(11)  
      V = 492(1) 
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.002522   -0.002417   -0.002111   (  0.000001    0.000005    0.000002 )
      -0.002377    0.002358   -0.000316   (  0.000001    0.000007    0.000003 )
       0.001962    0.000504   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.558(8)   7.982(12) 10.558(11)       
      112.10(12) 104.76(10)  90.09(11)  
      V = 492(1) 
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.002522   -0.002417   -0.002111   (  0.000001    0.000005    0.000002 )
      -0.002377    0.002358   -0.000316   (  0.000001    0.000007    0.000003 )
       0.001962    0.000504   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.558(8)   7.982(12) 10.558(11)       
      112.10(12) 104.76(10)  90.09(11)  
      V = 492(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.002522   -0.002417   -0.002111   (  0.000001    0.000005    0.000002 )
      -0.002377    0.002358   -0.000316   (  0.000001    0.000007    0.000003 )
       0.001962    0.000504   -0.001603   (  0.000001    0.000006    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.558(8)   7.982(12) 10.558(11)       
      112.10(12) 104.76(10)  90.09(11)  
      V = 492(1) 
   No constraint
   UB - matrix:
      -0.001466    0.001361    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002219   -0.002516    0.000158   (  0.000002    0.000006    0.000001 )
       0.002763   -0.001305    0.000801   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001466    0.001361    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002219   -0.002516    0.000158   (  0.000002    0.000006    0.000001 )
       0.002763   -0.001305    0.000801   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
    unit cell:
       6.558(7)  7.982(10) 18.842(16)       
      89.92(8)  93.54(8)   89.91(9)   
      V = 984(2) 
    unit cell:
       6.5700(13)  7.941(17) 18.900(13)       
      90.0        93.44(3)   90.0       
      V = 984(2) 
   No constraint
   UB - matrix:
      -0.001465    0.001366    0.001057   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002530    0.000155   (  0.000002    0.000006    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001465    0.001366    0.001057   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002530    0.000155   (  0.000002    0.000006    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
    unit cell:
       6.553(10)  7.956(12) 18.83(2)        
      90.12(11)  93.65(11)  90.15(13) 
      V = 980(2) 
    unit cell:
       6.556(3)  7.93(3) 18.88(2)       
      90.0      93.47(6) 90.0     
      V = 980(4) 
   No constraint
   UB - matrix:
      -0.001465    0.001366    0.001057   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002530    0.000155   (  0.000002    0.000006    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001465    0.001366    0.001057   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002530    0.000155   (  0.000002    0.000006    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
    unit cell:
       6.553(10)  7.956(12) 18.83(2)        
      90.12(11)  93.65(11)  90.15(13) 
      V = 980(2) 
    unit cell:
       6.556(3)  7.93(3) 18.88(2)       
      90.0      93.47(6) 90.0     
      V = 980(4) 
   No constraint
   UB - matrix:
      -0.001465    0.001366    0.001057   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002530    0.000155   (  0.000002    0.000006    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001465    0.001366    0.001057   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002530    0.000155   (  0.000002    0.000006    0.000001 )
       0.002765   -0.001298    0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
    unit cell:
       6.553(10)  7.956(12) 18.83(2)        
      90.12(11)  93.65(11)  90.15(13) 
      V = 980(2) 
    unit cell:
       6.556(3)  7.93(3) 18.88(2)       
      90.0      93.47(6) 90.0     
      V = 980(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 682 peaks in the peak location table
682 peak locations are merged to 146 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 146 unindexed peaks to the CrysAlis peak table (146 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:57 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
154 peak differences on 90 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742278!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 152(sub) 154(all), mI(41, 2)    6.55    7.96   18.82  89.87  93.64  89.94 pr:    489.74, r:     979.48
UM TTTSOLUTION  2:   2 142(sub) 154(all), mC(27, 2)   20.35    7.99   19.67  89.92 112.29  89.83 pr:   1478.58, r:    2957.15
UM TTTSOLUTION  3:   3 142(sub) 154(all), mP(33, 1)    6.56    7.99   18.86  90.21  93.53  90.08 pr:    985.72, r:     985.72
UM TTTSOLUTION  4:   4 119(sub) 152(all), aP(44, 0)   10.34   14.60   17.79 102.36 100.89 103.89 pr:   2464.15, r:    2464.15
UM TTTSOLUTION  5:   5 129(sub) 150(all), aP(44, 0)   10.94   17.24   17.78 114.96  91.52 101.81 pr:   2951.24, r:    2951.24
UM TTTSOLUTION  6:   6 132(sub) 136(all), mC(41, 2)   37.73   15.95    6.56  89.91  93.53  89.81 pr:   1968.71, r:    3937.41
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.96    18.82    89.87    93.64    89.94 prim:    489.74, red:     979.48
UM TTTSOLUTION  1:   7 152(sub) 154(all), mI(41, 2)    6.55    7.96   18.82  89.87  93.64  89.94 pr:    489.74, r:     979.48
UM TTTSOLUTION  2:   8 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.90 105.96  90.03 pr:    984.03, r:    1968.05
UM TTTSOLUTION  3:   9 142(sub) 154(all), mC(27, 2)   20.35    7.99   19.67  89.92 112.29  89.83 pr:   1478.58, r:    2957.15
UM TTTSOLUTION  4:  10 145(sub) 152(all), aP(31, 0)   10.93   15.36   15.45  75.25  79.75  83.66 pr:   2462.40, r:    2462.40
UM TTTSOLUTION  5:  11 129(sub) 150(all), aP(44, 0)   10.94   17.24   17.78 114.96  91.52 101.81 pr:   2951.24, r:    2951.24
UM TTTSOLUTION  6:  12 132(sub) 136(all), mC(41, 2)   37.73   15.95    6.56  89.91  93.53  89.81 pr:   1968.71, r:    3937.41
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.96    18.82    89.87    93.64    89.94 prim:    489.74, red:     979.48
UM TTTSOLUTION  1:  13 152(sub) 154(all), mI(41, 2)    6.55    7.96   18.82  89.87  93.64  89.94 pr:    489.74, r:     979.48
UM TTTSOLUTION  2:  14 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.90 105.96  90.03 pr:    984.03, r:    1968.05
UM TTTSOLUTION  3:  15 142(sub) 154(all), mC(27, 2)   20.35    7.99   19.67  89.92 112.29  89.83 pr:   1478.58, r:    2957.15
UM TTTSOLUTION  4:  16 145(sub) 152(all), aP(31, 0)   10.93   15.36   15.45  75.25  79.75  83.66 pr:   2462.40, r:    2462.40
UM TTTSOLUTION  5:  17 150(sub) 150(all), mC(14, 2)   13.11   15.96   18.84  89.95  93.58  89.98 pr:   1966.86, r:    3933.72
UM TTTSOLUTION  6:  18 129(sub) 150(all), aP(44, 0)   10.94   17.24   17.78 114.96  91.52 101.81 pr:   2951.24, r:    2951.24
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.96    18.82    89.87    93.64    89.94 prim:    489.74, red:     979.48
UM TTTSOLUTION  1:  19 152(sub) 154(all), mI(41, 2)    6.55    7.96   18.82  89.87  93.64  89.94 pr:    489.74, r:     979.48
UM TTTSOLUTION  2:  20 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.56  89.90 105.96  90.03 pr:    984.03, r:    1968.05
UM TTTSOLUTION  3:  21 142(sub) 154(all), mC(27, 2)   20.35    7.99   19.67  89.92 112.29  89.83 pr:   1478.58, r:    2957.15
UM TTTSOLUTION  4:  22 145(sub) 152(all), aP(31, 0)   10.93   15.36   15.45  75.25  79.75  83.66 pr:   2462.40, r:    2462.40
UM TTTSOLUTION  5:  23 150(sub) 150(all), mC(14, 2)   13.11   15.96   18.84  89.95  93.58  89.98 pr:   1966.86, r:    3933.72
UM TTTSOLUTION  6:  24 129(sub) 150(all), aP(44, 0)   10.94   17.24   17.78 114.96  91.52 101.81 pr:   2951.24, r:    2951.24
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.96    18.82    89.87    93.64    89.94 prim:    489.74, red:     979.48
Make subset: 0.00000
Make T-vectors: 0.00712
Make unit cell: 0.05639
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002115   (  0.000001    0.000004    0.000001 )
       0.002379    0.002682    0.000310   (  0.000002    0.000006    0.000001 )
      -0.001962    0.002105    0.001604   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.956(9) 10.536(9)       
      112.03(9)  104.71(8)  90.06(8)  
      V = 489.7(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002682    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.956(9) 10.536(9)       
      112.03(9)  104.71(8)  90.06(8)  
      V = 489.7(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002682    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.956(9) 10.536(9)       
      112.03(9)  104.71(8)  90.06(8)  
      V = 489.7(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000311    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002682    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.956(9) 10.536(9)       
      112.03(9)  104.71(8)  90.06(8)  
      V = 489.7(8) 
   No constraint
   UB - matrix:
       0.001463    0.001368   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002527   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001368   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002527   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
       6.554(7)  7.956(10) 18.822(16)       
      89.87(8)  93.64(8)   89.94(9)   
      V = 979(2) 
    unit cell:
       6.5520(16)  7.947(17) 18.846(13)       
      90.0        93.50(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.952(11) 18.82(2)        
      89.85(11)  93.67(11)  89.81(13) 
      V = 979(2) 
    unit cell:
       6.552(3)  7.93(3) 18.87(2)       
      90.0      93.49(6) 90.0     
      V = 979(4) 
   No constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.952(11) 18.82(2)        
      89.85(11)  93.67(11)  89.81(13) 
      V = 979(2) 
    unit cell:
       6.552(3)  7.93(3) 18.87(2)       
      90.0      93.49(6) 90.0     
      V = 979(4) 
   No constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001297   -0.000803   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.952(11) 18.82(2)        
      89.85(11)  93.67(11)  89.81(13) 
      V = 979(2) 
    unit cell:
       6.552(3)  7.93(3) 18.87(2)       
      90.0      93.49(6) 90.0     
      V = 979(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:58 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 687 peaks in the peak location table
687 peak locations are merged to 147 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 147 unindexed peaks to the CrysAlis peak table (147 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
154 peak differences on 91 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742278!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.83  89.89  93.62  89.93 pr:    489.67, r:     979.34
UM TTTSOLUTION  2:   2 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.93 112.26  89.80 pr:   1478.32, r:    2956.63
UM TTTSOLUTION  3:   3 150(sub) 154(all), mP(33, 1)    6.56    7.98   18.87  90.22  93.52  90.06 pr:    985.19, r:     985.19
UM TTTSOLUTION  4:   4 119(sub) 154(all), aP(44, 0)   10.34   14.60   17.79 102.33 100.83 103.89 pr:   2463.61, r:    2463.61
UM TTTSOLUTION  5:   5 130(sub) 152(all), aP(44, 0)    6.56   15.44   20.49 104.30  93.22 100.00 pr:   1967.84, r:    1967.84
UM TTTSOLUTION  6:   6 129(sub) 150(all), aP(44, 0)   10.94   17.23   17.78 114.91  91.55 101.81 pr:   2950.75, r:    2950.75
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.89    93.62    89.93 prim:    489.67, red:     979.34
UM TTTSOLUTION  1:   7 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.83  89.89  93.62  89.93 pr:    489.67, r:     979.34
UM TTTSOLUTION  2:   8 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.57  89.88 105.97  90.02 pr:    983.87, r:    1967.75
UM TTTSOLUTION  3:   9 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.93 112.26  89.80 pr:   1478.32, r:    2956.63
UM TTTSOLUTION  4:  10 144(sub) 152(all), aP(44, 0)   10.56   13.11   15.70 104.20 100.60 104.77 pr:   1966.35, r:    1966.35
UM TTTSOLUTION  5:  11 145(sub) 152(all), aP(31, 0)   10.93   15.36   15.44  75.29  79.72  83.66 pr:   2462.00, r:    2462.00
UM TTTSOLUTION  6:  12 129(sub) 150(all), aP(44, 0)   10.94   17.23   17.78 114.91  91.55 101.81 pr:   2950.75, r:    2950.75
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.89    93.62    89.93 prim:    489.67, red:     979.34
UM TTTSOLUTION  1:  13 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.83  89.89  93.62  89.93 pr:    489.67, r:     979.34
UM TTTSOLUTION  2:  14 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.57  89.88 105.97  90.02 pr:    983.87, r:    1967.75
UM TTTSOLUTION  3:  15 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.93 112.26  89.80 pr:   1478.32, r:    2956.63
UM TTTSOLUTION  4:  16 148(sub) 152(all), aP(31, 0)   10.32   13.78   21.83  75.85  86.76  78.37 pr:   2950.23, r:    2950.23
UM TTTSOLUTION  5:  17 140(sub) 150(all), mC(14, 2)   13.11   15.95   18.85  89.92  93.57  89.98 pr:   1966.69, r:    3933.38
UM TTTSOLUTION  6:  18 149(sub) 150(all), mC(39, 2)   26.38    7.98   23.62  90.08  98.29  89.90 pr:   2459.68, r:    4919.37
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.89    93.62    89.93 prim:    489.67, red:     979.34
UM TTTSOLUTION  1:  19 152(sub) 154(all), mI(41, 2)    6.55    7.95   18.83  89.89  93.62  89.93 pr:    489.67, r:     979.34
UM TTTSOLUTION  2:  20 149(sub) 154(all), mI(39, 2)   13.11    7.98   19.57  89.88 105.97  90.02 pr:    983.87, r:    1967.75
UM TTTSOLUTION  3:  21 142(sub) 154(all), mC(27, 2)   20.35    7.98   19.67  89.93 112.26  89.80 pr:   1478.32, r:    2956.63
UM TTTSOLUTION  4:  22 148(sub) 152(all), aP(31, 0)   10.32   13.78   21.83  75.85  86.76  78.37 pr:   2950.23, r:    2950.23
UM TTTSOLUTION  5:  23 140(sub) 150(all), mC(14, 2)   13.11   15.95   18.85  89.92  93.57  89.98 pr:   1966.69, r:    3933.38
UM TTTSOLUTION  6:  24 149(sub) 150(all), mC(39, 2)   26.38    7.98   23.62  90.08  98.29  89.90 pr:   2459.68, r:    4919.37
Peak table: 154(sub) 154(all)
Best cell:   152 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.89    93.62    89.93 prim:    489.67, red:     979.34
Make subset: 0.00001
Make T-vectors: 0.00616
Make unit cell: 0.06387
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002115   (  0.000001    0.000004    0.000001 )
       0.002379    0.002683    0.000309   (  0.000002    0.000005    0.000001 )
      -0.001962    0.002106    0.001603   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.952(9) 10.540(9)       
      112.03(9)  104.72(8)  90.07(8)  
      V = 489.7(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002106    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.952(9) 10.540(9)       
      112.03(9)  104.72(8)  90.07(8)  
      V = 489.7(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002106    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.952(9) 10.540(9)       
      112.03(9)  104.72(8)  90.07(8)  
      V = 489.7(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000309   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002106    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.952(9) 10.540(9)       
      112.03(9)  104.72(8)  90.07(8)  
      V = 489.7(8) 
   No constraint
   UB - matrix:
       0.001463    0.001367   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002528   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002763   -0.001305   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001367   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002528   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002763   -0.001305   -0.000802   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
       6.554(7)  7.952(10) 18.829(16)       
      89.89(8)  93.62(8)   89.93(9)   
      V = 979(2) 
    unit cell:
       6.5520(16)  7.946(17) 18.846(13)       
      90.0        93.50(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 147 obs out of 147 (total:147,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.949(11) 18.83(2)        
      89.87(11)  93.66(11)  89.81(12) 
      V = 979(2) 
    unit cell:
       6.552(3)  7.93(3) 18.87(2)       
      90.0      93.48(6) 90.0     
      V = 979(4) 
   No constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 147 obs out of 147 (total:147,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.949(11) 18.83(2)        
      89.87(11)  93.66(11)  89.81(12) 
      V = 979(2) 
    unit cell:
       6.552(3)  7.93(3) 18.87(2)       
      90.0      93.48(6) 90.0     
      V = 979(4) 
   No constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002534   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001299   -0.000802   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 147 obs out of 147 (total:147,skipped:0) (100.00%)
    unit cell:
       6.552(10)  7.949(11) 18.83(2)        
      89.87(11)  93.66(11)  89.81(12) 
      V = 979(2) 
    unit cell:
       6.552(3)  7.93(3) 18.87(2)       
      90.0      93.48(6) 90.0     
      V = 979(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:58 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 696 peaks in the peak location table
696 peak locations are merged to 150 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 150 unindexed peaks to the CrysAlis peak table (150 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:58 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
160 peak differences on 92 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742278!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 158(sub) 160(all), mI(41, 2)    6.55    7.95   18.83  89.91  93.63  89.90 pr:    489.83, r:     979.66
UM TTTSOLUTION  2:   2 147(sub) 160(all), mI(39, 2)   13.11    7.96   19.56  90.01 105.97  89.96 pr:    981.46, r:    1962.92
UM TTTSOLUTION  3:   3 141(sub) 160(all), mC(39, 2)   19.55    7.96   19.66  90.06 105.95  90.00 pr:   1472.13, r:    2944.27
UM TTTSOLUTION  4:   4 135(sub) 158(all), aP(31, 0)   10.92   15.35   21.93  70.58  85.15  83.50 pr:   3438.22, r:    3438.22
UM TTTSOLUTION  5:   5 149(sub) 158(all), aP(31, 0)   10.92   17.80   25.32  88.87  87.38  88.50 pr:   4911.11, r:    4911.11
UM TTTSOLUTION  6:   6 125(sub) 156(all), aP(31, 0)   10.56   19.81   22.18  73.83  86.00  82.63 pr:   4416.09, r:    4416.09
UM TTTSOLUTION  7:   7 135(sub) 154(all), mC(39, 2)   26.37    7.97   23.62  90.08  98.25  89.94 pr:   2457.30, r:    4914.60
Peak table: 160(sub) 160(all)
Best cell:   158 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.91    93.63    89.90 prim:    489.83, red:     979.66
UM TTTSOLUTION  1:   8 158(sub) 160(all), mI(41, 2)    6.55    7.95   18.83  89.91  93.63  89.90 pr:    489.83, r:     979.66
UM TTTSOLUTION  2:   9 147(sub) 160(all), mI(39, 2)   13.11    7.96   19.56  90.01 105.97  89.96 pr:    981.46, r:    1962.92
UM TTTSOLUTION  3:  10 141(sub) 160(all), mC(39, 2)   19.55    7.96   19.66  90.06 105.95  90.00 pr:   1472.13, r:    2944.27
UM TTTSOLUTION  4:  11 145(sub) 158(all), aP(44, 0)   10.91   17.81   21.22 103.20 101.03  91.48 pr:   3930.68, r:    3930.68
UM TTTSOLUTION  5:  12 149(sub) 158(all), aP(31, 0)   10.92   17.80   25.32  88.87  87.38  88.50 pr:   4911.11, r:    4911.11
UM TTTSOLUTION  6:  13 136(sub) 156(all), aP(31, 0)   10.92   13.11   22.20  83.05  89.69  69.27 pr:   2947.12, r:    2947.12
UM TTTSOLUTION  7:  14 125(sub) 156(all), aP(31, 0)   10.56   19.81   22.18  73.83  86.00  82.63 pr:   4416.09, r:    4416.09
Peak table: 160(sub) 160(all)
Best cell:   158 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.91    93.63    89.90 prim:    489.83, red:     979.66
UM TTTSOLUTION  1:  15 158(sub) 160(all), mI(41, 2)    6.55    7.95   18.83  89.91  93.63  89.90 pr:    489.83, r:     979.66
UM TTTSOLUTION  2:  16 147(sub) 160(all), mI(39, 2)   13.11    7.96   19.56  90.01 105.97  89.96 pr:    981.46, r:    1962.92
UM TTTSOLUTION  3:  17 141(sub) 160(all), mC(39, 2)   19.55    7.96   19.66  90.06 105.95  90.00 pr:   1472.13, r:    2944.27
UM TTTSOLUTION  4:  18 154(sub) 158(all), aP(31, 0)   10.33   10.57   20.66  82.46  78.81  62.98 pr:   1967.23, r:    1967.23
UM TTTSOLUTION  5:  19 145(sub) 158(all), aP(31, 0)   10.92   15.34   15.44  75.33  79.69  83.55 pr:   2456.67, r:    2456.67
UM TTTSOLUTION  6:  20 145(sub) 158(all), aP(44, 0)   10.91   17.81   21.22 103.20 101.03  91.48 pr:   3930.68, r:    3930.68
UM TTTSOLUTION  7:  21 149(sub) 158(all), aP(31, 0)   10.92   17.80   25.32  88.87  87.38  88.50 pr:   4911.11, r:    4911.11
Peak table: 160(sub) 160(all)
Best cell:   158 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.91    93.63    89.90 prim:    489.83, red:     979.66
UM TTTSOLUTION  1:  22 158(sub) 160(all), mI(41, 2)    6.55    7.95   18.83  89.91  93.63  89.90 pr:    489.83, r:     979.66
UM TTTSOLUTION  2:  23 147(sub) 160(all), mI(39, 2)   13.11    7.96   19.56  90.01 105.97  89.96 pr:    981.46, r:    1962.92
UM TTTSOLUTION  3:  24 156(sub) 160(all), mC(27, 2)   20.33    7.98   19.67  90.03 112.35  89.92 pr:   1474.76, r:    2949.52
UM TTTSOLUTION  4:  25 154(sub) 158(all), aP(31, 0)   10.33   10.57   20.66  82.46  78.81  62.98 pr:   1967.23, r:    1967.23
UM TTTSOLUTION  5:  26 145(sub) 158(all), aP(31, 0)   10.92   15.34   15.44  75.33  79.69  83.55 pr:   2456.67, r:    2456.67
UM TTTSOLUTION  6:  27 155(sub) 158(all), aP(31, 0)   10.92   15.71   18.81  75.27  86.80  71.02 pr:   2949.41, r:    2949.41
UM TTTSOLUTION  7:  28 155(sub) 158(all), aP(31, 0)   10.56   15.71   21.22  86.67  84.57  79.44 pr:   3440.98, r:    3440.98
Peak table: 160(sub) 160(all)
Best cell:   158 indexed, Niggli mI(41, 2):     6.55     7.95    18.83    89.91    93.63    89.90 prim:    489.83, red:     979.66
Make subset: 0.00000
Make T-vectors: 0.00604
Make unit cell: 0.07422
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002114   (  0.000001    0.000004    0.000001 )
       0.002379    0.002683    0.000310   (  0.000002    0.000005    0.000001 )
      -0.001962    0.002105    0.001604   (  0.000003    0.000010    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.954(8) 10.541(8)       
      112.05(8)  104.69(7)  90.10(8)  
      V = 489.8(8) 
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.954(8) 10.541(8)       
      112.05(8)  104.69(7)  90.10(8)  
      V = 489.8(8) 
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.954(8) 10.541(8)       
      112.05(8)  104.69(7)  90.10(8)  
      V = 489.8(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
       0.002520   -0.000309    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002683    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002105    0.001604   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.954(8) 10.541(8)       
      112.05(8)  104.69(7)  90.10(8)  
      V = 489.8(8) 
   No constraint
   UB - matrix:
       0.001463    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002529   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001366   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002529   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
    unit cell:
       6.554(7)  7.954(9) 18.829(15)       
      89.91(8)  93.63(7)  89.90(9)   
      V = 980(2) 
    unit cell:
       6.5536(15)  7.944(16) 18.853(13)       
      90.0        93.49(3)   90.0       
      V = 980(2) 
   No constraint
   UB - matrix:
       0.001465    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001294   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001294   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
    unit cell:
       6.551(10)  7.959(11) 18.83(2)        
      89.88(11)  93.69(11)  89.76(12) 
      V = 980(2) 
    unit cell:
       6.554(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 980(3) 
   No constraint
   UB - matrix:
       0.001465    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001294   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001294   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
    unit cell:
       6.551(10)  7.959(11) 18.83(2)        
      89.88(11)  93.69(11)  89.76(12) 
      V = 980(2) 
    unit cell:
       6.554(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 980(3) 
   No constraint
   UB - matrix:
       0.001465    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001294   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001294   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 150 obs out of 150 (total:150,skipped:0) (100.00%)
    unit cell:
       6.551(10)  7.959(11) 18.83(2)        
      89.88(11)  93.69(11)  89.76(12) 
      V = 980(2) 
    unit cell:
       6.554(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 980(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:59 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:59 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 705 peaks in the peak location table
705 peak locations are merged to 152 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 152 unindexed peaks to the CrysAlis peak table (152 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
162 peak differences on 93 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742279!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 160(sub) 162(all), mI(41, 2)    6.55    7.95   18.84  89.93  93.62  89.90 pr:    489.56, r:     979.13
UM TTTSOLUTION  2:   2 157(sub) 162(all), mI(39, 2)   13.11    7.97   19.58  89.86 105.96  89.98 pr:    983.34, r:    1966.67
UM TTTSOLUTION  3:   3 158(sub) 160(all), aP(31, 0)   13.78   14.59   15.35  62.02  65.01  83.23 pr:   2457.01, r:    2457.01
UM TTTSOLUTION  4:   4 157(sub) 158(all), mI(25, 2)    6.56   23.90   18.85  89.89  93.57  90.03 pr:   1474.16, r:    2948.32
UM TTTSOLUTION  5:   5 156(sub) 158(all), mP(33, 1)    6.56   15.94   18.85  89.88  93.56  90.01 pr:   1966.55, r:    1966.55
UM TTTSOLUTION  6:   6 152(sub) 158(all), aP(44, 0)   13.79   14.59   17.24  91.16  90.83  96.77 pr:   3444.51, r:    3444.51
Peak table: 162(sub) 162(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.55     7.95    18.84    89.93    93.62    89.90 prim:    489.56, red:     979.13
UM TTTSOLUTION  1:   7 160(sub) 162(all), mI(41, 2)    6.55    7.95   18.84  89.93  93.62  89.90 pr:    489.56, r:     979.13
UM TTTSOLUTION  2:   8 157(sub) 162(all), mI(39, 2)   13.11    7.97   19.58  89.86 105.96  89.98 pr:    983.34, r:    1966.67
UM TTTSOLUTION  3:   9 158(sub) 160(all), aP(31, 0)   13.78   14.59   15.35  62.02  65.01  83.23 pr:   2457.01, r:    2457.01
UM TTTSOLUTION  4:  10 157(sub) 158(all), mI(25, 2)    6.56   23.90   18.85  89.89  93.57  90.03 pr:   1474.16, r:    2948.32
UM TTTSOLUTION  5:  11 156(sub) 158(all), mP(33, 1)    6.56   15.94   18.85  89.88  93.56  90.01 pr:   1966.55, r:    1966.55
UM TTTSOLUTION  6:  12 152(sub) 158(all), aP(44, 0)   13.79   14.59   17.24  91.16  90.83  96.77 pr:   3444.51, r:    3444.51
Peak table: 162(sub) 162(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.55     7.95    18.84    89.93    93.62    89.90 prim:    489.56, red:     979.13
UM TTTSOLUTION  1:  13 160(sub) 162(all), mI(41, 2)    6.55    7.95   18.84  89.93  93.62  89.90 pr:    489.56, r:     979.13
UM TTTSOLUTION  2:  14 157(sub) 162(all), mI(39, 2)   13.11    7.97   19.58  89.86 105.96  89.98 pr:    983.34, r:    1966.67
UM TTTSOLUTION  3:  15 158(sub) 160(all), aP(31, 0)   13.78   14.59   15.35  62.02  65.01  83.23 pr:   2457.01, r:    2457.01
UM TTTSOLUTION  4:  16 157(sub) 158(all), mI(25, 2)    6.56   23.90   18.85  89.89  93.57  90.03 pr:   1474.16, r:    2948.32
UM TTTSOLUTION  5:  17 156(sub) 158(all), mP(33, 1)    6.56   15.94   18.85  89.88  93.56  90.01 pr:   1966.55, r:    1966.55
UM TTTSOLUTION  6:  18 152(sub) 158(all), aP(44, 0)   13.79   14.59   17.24  91.16  90.83  96.77 pr:   3444.51, r:    3444.51
Peak table: 162(sub) 162(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.55     7.95    18.84    89.93    93.62    89.90 prim:    489.56, red:     979.13
UM TTTSOLUTION  1:  19 160(sub) 162(all), mI(41, 2)    6.55    7.95   18.84  89.93  93.62  89.90 pr:    489.56, r:     979.13
UM TTTSOLUTION  2:  20 157(sub) 162(all), mI(39, 2)   13.11    7.97   19.58  89.86 105.96  89.98 pr:    983.34, r:    1966.67
UM TTTSOLUTION  3:  21 158(sub) 160(all), aP(31, 0)   13.78   14.59   15.35  62.02  65.01  83.23 pr:   2457.01, r:    2457.01
UM TTTSOLUTION  4:  22 157(sub) 158(all), mI(25, 2)    6.56   23.90   18.85  89.89  93.57  90.03 pr:   1474.16, r:    2948.32
UM TTTSOLUTION  5:  23 156(sub) 158(all), mP(33, 1)    6.56   15.94   18.85  89.88  93.56  90.01 pr:   1966.55, r:    1966.55
UM TTTSOLUTION  6:  24 152(sub) 158(all), aP(44, 0)   13.79   14.59   17.24  91.16  90.83  96.77 pr:   3444.51, r:    3444.51
Peak table: 162(sub) 162(all)
Best cell:   160 indexed, Niggli mI(41, 2):     6.55     7.95    18.84    89.93    93.62    89.90 prim:    489.56, red:     979.13
Make subset: 0.00000
Make T-vectors: 0.00666
Make unit cell: 0.06517
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002114   (  0.000001    0.000004    0.000001 )
       0.002379    0.002685    0.000309   (  0.000002    0.000005    0.000001 )
      -0.001962    0.002108    0.001602   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.946(8) 10.545(8)       
      112.03(8)  104.70(7)  90.10(7)  
      V = 489.6(7) 
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002685    0.000309   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002108    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.946(8) 10.545(8)       
      112.03(8)  104.70(7)  90.10(7)  
      V = 489.6(7) 
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002685    0.000309   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002108    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.946(8) 10.545(8)       
      112.03(8)  104.70(7)  90.10(7)  
      V = 489.6(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002114   (  0.000001    0.000003    0.000002 )
       0.002379    0.002685    0.000309   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002108    0.001602   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(6)   7.946(8) 10.545(8)       
      112.03(8)  104.70(7)  90.10(7)  
      V = 489.6(7) 
   No constraint
   UB - matrix:
       0.001464    0.001365   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002531   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001365   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002531   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
    unit cell:
       6.554(6)  7.946(9) 18.837(15)       
      89.93(8)  93.62(7)  89.90(9)   
      V = 979(2) 
    unit cell:
       6.5531(16)  7.940(14) 18.853(12)       
      90.0        93.49(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
    unit cell:
       6.551(10)  7.956(11) 18.83(2)        
      89.90(10)  93.68(11)  89.77(12) 
      V = 979(2) 
    unit cell:
       6.555(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 979(3) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
    unit cell:
       6.551(10)  7.956(11) 18.83(2)        
      89.90(10)  93.68(11)  89.77(12) 
      V = 979(2) 
    unit cell:
       6.555(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 979(3) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002533   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002766   -0.001296   -0.000803   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 152 obs out of 152 (total:152,skipped:0) (100.00%)
    unit cell:
       6.551(10)  7.956(11) 18.83(2)        
      89.90(10)  93.68(11)  89.77(12) 
      V = 979(2) 
    unit cell:
       6.555(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 979(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:37:59 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:37:59 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 721 peaks in the peak location table
721 peak locations are merged to 156 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 156 unindexed peaks to the CrysAlis peak table (156 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:37:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
178 peak differences on 94 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742279!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 162(sub) 178(all), mI(41, 2)    6.56    7.99   18.85  89.78  93.49  89.86 pr:    493.03, r:     986.06
UM TTTSOLUTION  2:   2 169(sub) 178(all), mI(39, 2)   13.12    7.98   19.57  89.85 106.04  90.10 pr:    984.31, r:    1968.62
UM TTTSOLUTION  3:   3 174(sub) 176(all), aP(44, 0)   10.36   13.78   18.47 102.49  98.42 101.88 pr:   2469.12, r:    2469.12
UM TTTSOLUTION  4:   4 174(sub) 176(all), aP(31, 0)   10.36   13.78   21.88  75.77  86.41  78.12 pr:   2962.94, r:    2962.94
UM TTTSOLUTION  5:   5 174(sub) 176(all), aP(31, 0)   10.36   17.79   20.34  73.15  76.29  79.14 pr:   3456.77, r:    3456.77
UM TTTSOLUTION  6:   6 174(sub) 174(all), mC(14, 2)   13.12   15.99   19.59  90.33 106.07  89.83 pr:   1975.30, r:    3950.59
UM TTTSOLUTION  7:   7 176(sub) 172(all), mI(25, 2)    6.56   23.94   18.85  89.87  93.51  89.90 pr:   1476.83, r:    2953.66
Peak table: 178(sub) 178(all)
Best cell:   162 indexed, Niggli mI(41, 2):     6.56     7.99    18.85    89.78    93.49    89.86 prim:    493.03, red:     986.06
UM TTTSOLUTION  1:   8 162(sub) 178(all), mI(41, 2)    6.56    7.99   18.85  89.78  93.49  89.86 pr:    493.03, r:     986.06
UM TTTSOLUTION  2:   9 169(sub) 178(all), mI(39, 2)   13.12    7.98   19.57  89.85 106.04  90.10 pr:    984.31, r:    1968.62
UM TTTSOLUTION  3:  10 174(sub) 176(all), aP(44, 0)   10.36   13.78   18.47 102.49  98.42 101.88 pr:   2469.12, r:    2469.12
UM TTTSOLUTION  4:  11 174(sub) 176(all), aP(31, 0)   10.36   13.78   21.88  75.77  86.41  78.12 pr:   2962.94, r:    2962.94
UM TTTSOLUTION  5:  12 174(sub) 176(all), aP(31, 0)   10.36   17.79   20.34  73.15  76.29  79.14 pr:   3456.77, r:    3456.77
UM TTTSOLUTION  6:  13 174(sub) 174(all), mC(14, 2)   13.12   15.99   19.59  90.33 106.07  89.83 pr:   1975.30, r:    3950.59
UM TTTSOLUTION  7:  14 176(sub) 172(all), mI(25, 2)    6.56   23.94   18.85  89.87  93.51  89.90 pr:   1476.83, r:    2953.66
Peak table: 178(sub) 178(all)
Best cell:   162 indexed, Niggli mI(41, 2):     6.56     7.99    18.85    89.78    93.49    89.86 prim:    493.03, red:     986.06
UM TTTSOLUTION  1:  15 162(sub) 178(all), mI(41, 2)    6.56    7.99   18.85  89.78  93.49  89.86 pr:    493.03, r:     986.06
UM TTTSOLUTION  2:  16 169(sub) 178(all), mI(39, 2)   13.12    7.98   19.57  89.85 106.04  90.10 pr:    984.31, r:    1968.62
UM TTTSOLUTION  3:  17 174(sub) 176(all), aP(44, 0)   10.36   13.78   18.47 102.49  98.42 101.88 pr:   2469.12, r:    2469.12
UM TTTSOLUTION  4:  18 174(sub) 176(all), aP(31, 0)   10.36   13.78   21.88  75.77  86.41  78.12 pr:   2962.94, r:    2962.94
UM TTTSOLUTION  5:  19 174(sub) 176(all), aP(31, 0)   10.36   17.79   20.34  73.15  76.29  79.14 pr:   3456.77, r:    3456.77
UM TTTSOLUTION  6:  20 174(sub) 174(all), mC(14, 2)   13.12   15.99   19.59  90.33 106.07  89.83 pr:   1975.30, r:    3950.59
UM TTTSOLUTION  7:  21 176(sub) 172(all), mI(25, 2)    6.56   23.94   18.85  89.87  93.51  89.90 pr:   1476.83, r:    2953.66
Peak table: 178(sub) 178(all)
Best cell:   162 indexed, Niggli mI(41, 2):     6.56     7.99    18.85    89.78    93.49    89.86 prim:    493.03, red:     986.06
UM TTTSOLUTION  1:  22 162(sub) 178(all), mI(41, 2)    6.56    7.99   18.85  89.78  93.49  89.86 pr:    493.03, r:     986.06
UM TTTSOLUTION  2:  23 169(sub) 178(all), mI(39, 2)   13.12    7.98   19.57  89.85 106.04  90.10 pr:    984.31, r:    1968.62
UM TTTSOLUTION  3:  24 174(sub) 176(all), aP(44, 0)   10.36   13.78   18.47 102.49  98.42 101.88 pr:   2469.12, r:    2469.12
UM TTTSOLUTION  4:  25 174(sub) 176(all), aP(31, 0)   10.36   13.78   21.88  75.77  86.41  78.12 pr:   2962.94, r:    2962.94
UM TTTSOLUTION  5:  26 174(sub) 176(all), aP(31, 0)   10.36   17.79   20.34  73.15  76.29  79.14 pr:   3456.77, r:    3456.77
UM TTTSOLUTION  6:  27 174(sub) 174(all), mC(14, 2)   13.12   15.99   19.59  90.33 106.07  89.83 pr:   1975.30, r:    3950.59
UM TTTSOLUTION  7:  28 176(sub) 172(all), mI(25, 2)    6.56   23.94   18.85  89.87  93.51  89.90 pr:   1476.83, r:    2953.66
Peak table: 178(sub) 178(all)
Best cell:   162 indexed, Niggli mI(41, 2):     6.56     7.99    18.85    89.78    93.49    89.86 prim:    493.03, red:     986.06
Make subset: 0.00000
Make T-vectors: 0.00761
Make unit cell: 0.07200
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 178 obs out of 178 (total:178,skipped:0) (100.00%)
   UB - matrix:
      -0.002522   -0.002412   -0.002110   (  0.000001    0.000004    0.000001 )
      -0.002376    0.002354   -0.000319   (  0.000002    0.000005    0.000001 )
       0.001961    0.000506   -0.001602   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.560(7)   7.978(11) 10.558(10)       
      112.04(10) 104.79(9)   90.10(10)  
      V = 492.3(10) 
UB fit with 178 obs out of 178 (total:178,skipped:0) (100.00%)
   UB - matrix:
      -0.002522   -0.002416   -0.002111   (  0.000001    0.000004    0.000002 )
      -0.002376    0.002359   -0.000317   (  0.000001    0.000006    0.000003 )
       0.001961    0.000506   -0.001602   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.560(7)   7.978(11) 10.558(10)       
      112.04(10) 104.79(9)   90.10(10)  
      V = 492.3(10) 
UB fit with 178 obs out of 178 (total:178,skipped:0) (100.00%)
   UB - matrix:
      -0.002522   -0.002416   -0.002111   (  0.000001    0.000004    0.000002 )
      -0.002376    0.002359   -0.000317   (  0.000001    0.000006    0.000003 )
       0.001961    0.000506   -0.001602   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.560(7)   7.978(11) 10.558(10)       
      112.04(10) 104.79(9)   90.10(10)  
      V = 492.3(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 178 obs out of 178 (total:178,skipped:0) (100.00%)
   UB - matrix:
      -0.002522   -0.002416   -0.002111   (  0.000001    0.000004    0.000002 )
      -0.002376    0.002359   -0.000317   (  0.000001    0.000006    0.000003 )
       0.001961    0.000506   -0.001602   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.560(7)   7.978(11) 10.558(10)       
      112.04(10) 104.79(9)   90.10(10)  
      V = 492.3(10) 
   No constraint
   UB - matrix:
      -0.001466    0.001360    0.001055   (  0.000001    0.000003    0.000001 )
      -0.002217   -0.002518    0.000158   (  0.000002    0.000005    0.000001 )
       0.002762   -0.001307    0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001466    0.001360    0.001055   (  0.000001    0.000003    0.000001 )
      -0.002217   -0.002518    0.000158   (  0.000002    0.000005    0.000001 )
       0.002762   -0.001307    0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 178 obs out of 178 (total:178,skipped:0) (100.00%)
    unit cell:
       6.560(6)  7.978(9) 18.847(13)       
      89.87(7)  93.51(6)  89.90(8)   
      V = 985(2) 
    unit cell:
       6.5715(15)  7.942(15) 18.899(13)       
      90.0        93.43(3)   90.0       
      V = 985(2) 
   No constraint
   UB - matrix:
      -0.001466    0.001362    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002529    0.000155   (  0.000002    0.000005    0.000001 )
       0.002764   -0.001302    0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001466    0.001362    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002529    0.000155   (  0.000002    0.000005    0.000001 )
       0.002764   -0.001302    0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.957(11) 18.84(2)        
      90.03(10) 93.61(10)  90.11(11) 
      V = 981(2) 
    unit cell:
       6.560(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 981(3) 
   No constraint
   UB - matrix:
      -0.001466    0.001362    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002529    0.000155   (  0.000002    0.000005    0.000001 )
       0.002764   -0.001302    0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001466    0.001362    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002529    0.000155   (  0.000002    0.000005    0.000001 )
       0.002764   -0.001302    0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.957(11) 18.84(2)        
      90.03(10) 93.61(10)  90.11(11) 
      V = 981(2) 
    unit cell:
       6.560(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 981(3) 
   No constraint
   UB - matrix:
      -0.001466    0.001362    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002529    0.000155   (  0.000002    0.000005    0.000001 )
       0.002764   -0.001302    0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001466    0.001362    0.001056   (  0.000001    0.000004    0.000001 )
      -0.002222   -0.002529    0.000155   (  0.000002    0.000005    0.000001 )
       0.002764   -0.001302    0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.957(11) 18.84(2)        
      90.03(10) 93.61(10)  90.11(11) 
      V = 981(2) 
    unit cell:
       6.560(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 981(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:00 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:00 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 731 peaks in the peak location table
731 peak locations are merged to 157 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 157 unindexed peaks to the CrysAlis peak table (157 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
166 peak differences on 96 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742280!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 163(sub) 166(all), mI(41, 2)    6.56    7.94   18.84  89.92  93.61  89.94 pr:    489.48, r:     978.96
UM TTTSOLUTION  2:   2 161(sub) 166(all), mI(39, 2)   13.11    7.97   19.57  89.88 105.98  90.02 pr:    983.06, r:    1966.11
UM TTTSOLUTION  3:   3 151(sub) 164(all), aP(31, 0)   10.32   13.78   14.59  83.21  75.99  78.21 pr:   1965.36, r:    1965.36
Peak table: 166(sub) 166(all)
Best cell:   163 indexed, Niggli mI(41, 2):     6.56     7.94    18.84    89.92    93.61    89.94 prim:    489.48, red:     978.96
UM TTTSOLUTION  1:   4 163(sub) 166(all), mI(41, 2)    6.56    7.94   18.84  89.92  93.61  89.94 pr:    489.48, r:     978.96
UM TTTSOLUTION  2:   5 161(sub) 166(all), mI(39, 2)   13.11    7.97   19.57  89.88 105.98  90.02 pr:    983.06, r:    1966.11
UM TTTSOLUTION  3:   6 151(sub) 164(all), aP(31, 0)   10.32   13.78   14.59  83.21  75.99  78.21 pr:   1965.36, r:    1965.36
Peak table: 166(sub) 166(all)
Best cell:   163 indexed, Niggli mI(41, 2):     6.56     7.94    18.84    89.92    93.61    89.94 prim:    489.48, red:     978.96
UM TTTSOLUTION  1:   7 163(sub) 166(all), mI(41, 2)    6.56    7.94   18.84  89.92  93.61  89.94 pr:    489.48, r:     978.96
UM TTTSOLUTION  2:   8 161(sub) 166(all), mI(39, 2)   13.11    7.97   19.57  89.88 105.98  90.02 pr:    983.06, r:    1966.11
UM TTTSOLUTION  3:   9 162(sub) 164(all), aP(31, 0)   10.32   10.92   13.78  75.82  78.22  86.69 pr:   1473.77, r:    1473.77
UM TTTSOLUTION  4:  10 151(sub) 164(all), aP(31, 0)   10.32   13.78   14.59  83.21  75.99  78.21 pr:   1965.36, r:    1965.36
Peak table: 166(sub) 166(all)
Best cell:   163 indexed, Niggli mI(41, 2):     6.56     7.94    18.84    89.92    93.61    89.94 prim:    489.48, red:     978.96
UM TTTSOLUTION  1:  11 163(sub) 166(all), mI(41, 2)    6.56    7.94   18.84  89.92  93.61  89.94 pr:    489.48, r:     978.96
UM TTTSOLUTION  2:  12 161(sub) 166(all), mI(39, 2)   13.11    7.97   19.57  89.88 105.98  90.02 pr:    983.06, r:    1966.11
UM TTTSOLUTION  3:  13 162(sub) 164(all), aP(31, 0)   10.32   10.92   13.78  75.82  78.22  86.69 pr:   1473.77, r:    1473.77
UM TTTSOLUTION  4:  14 151(sub) 164(all), aP(31, 0)   10.32   13.78   14.59  83.21  75.99  78.21 pr:   1965.36, r:    1965.36
Peak table: 166(sub) 166(all)
Best cell:   163 indexed, Niggli mI(41, 2):     6.56     7.94    18.84    89.92    93.61    89.94 prim:    489.48, red:     978.96
Make subset: 0.00000
Make T-vectors: 0.00643
Make unit cell: 0.04215
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002114   (  0.000001    0.000004    0.000001 )
       0.002378    0.002686    0.000310   (  0.000002    0.000005    0.000001 )
      -0.001962    0.002108    0.001602   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.944(8) 10.541(8)       
      112.01(8)  104.73(7)  90.06(8)  
      V = 489.3(8) 
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000311    0.002114   (  0.000001    0.000003    0.000002 )
       0.002378    0.002686    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.944(8) 10.541(8)       
      112.01(8)  104.73(7)  90.06(8)  
      V = 489.3(8) 
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000311    0.002114   (  0.000001    0.000003    0.000002 )
       0.002378    0.002686    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.944(8) 10.541(8)       
      112.01(8)  104.73(7)  90.06(8)  
      V = 489.3(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000311    0.002114   (  0.000001    0.000003    0.000002 )
       0.002378    0.002686    0.000310   (  0.000001    0.000005    0.000003 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.555(6)   7.944(8) 10.541(8)       
      112.01(8)  104.73(7)  90.06(8)  
      V = 489.3(8) 
   No constraint
   UB - matrix:
       0.001464    0.001369   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002531   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001369   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002223   -0.002531   -0.000155   (  0.000002    0.000006    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
    unit cell:
       6.555(7)  7.944(10) 18.830(15)       
      89.89(8)  93.61(7)   89.94(9)   
      V = 979(2) 
    unit cell:
       6.5528(15)  7.937(14) 18.851(12)       
      90.0        93.50(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 157 obs out of 157 (total:157,skipped:0) (100.00%)
    unit cell:
       6.554(9)  7.955(10) 18.84(2)        
      89.96(10) 93.61(10)  89.89(11) 
      V = 980(2) 
    unit cell:
       6.559(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 980(3) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 157 obs out of 157 (total:157,skipped:0) (100.00%)
    unit cell:
       6.554(9)  7.955(10) 18.84(2)        
      89.96(10) 93.61(10)  89.89(11) 
      V = 980(2) 
    unit cell:
       6.559(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 980(3) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 157 obs out of 157 (total:157,skipped:0) (100.00%)
    unit cell:
       6.554(9)  7.955(10) 18.84(2)        
      89.96(10) 93.61(10)  89.89(11) 
      V = 980(2) 
    unit cell:
       6.559(3)  7.93(3) 18.88(2)       
      90.0      93.48(6) 90.0     
      V = 980(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:00 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:00 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 739 peaks in the peak location table
739 peak locations are merged to 158 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 158 unindexed peaks to the CrysAlis peak table (158 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:00 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
164 peak differences on 97 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742280!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 157(sub) 164(all), mI(41, 2)    6.55    7.94   18.83  89.88  93.63  89.91 pr:    489.11, r:     978.22
UM TTTSOLUTION  2:   2 159(sub) 164(all), mI(39, 2)   13.11    7.96   19.59  89.83 105.98  90.02 pr:    983.25, r:    1966.49
UM TTTSOLUTION  3:   3 148(sub) 164(all), mC(39, 2)   19.58    7.96   19.67  89.99 105.95  89.87 pr:   1474.09, r:    2948.17
UM TTTSOLUTION  4:   4 148(sub) 162(all), aP(44, 0)   10.32   13.78   28.53  92.59  96.59 101.85 pr:   3934.11, r:    3934.11
UM TTTSOLUTION  5:   5 149(sub) 160(all), mC(14, 2)   13.11   15.93   18.86  90.14  93.57  89.99 pr:   1965.73, r:    3931.46
UM TTTSOLUTION  6:   6 159(sub) 160(all), mC(39, 2)   26.40    7.96   23.63  90.12  98.35  89.86 pr:   2458.12, r:    4916.24
UM TTTSOLUTION  7:   7 155(sub) 160(all), aP(31, 0)   10.31   17.80   18.42  62.72  81.95  79.18 pr:   2944.55, r:    2944.55
Peak table: 164(sub) 164(all)
Best cell:   157 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.88    93.63    89.91 prim:    489.11, red:     978.22
UM TTTSOLUTION  1:   8 157(sub) 164(all), mI(41, 2)    6.55    7.94   18.83  89.88  93.63  89.91 pr:    489.11, r:     978.22
UM TTTSOLUTION  2:   9 159(sub) 164(all), mI(39, 2)   13.11    7.96   19.59  89.83 105.98  90.02 pr:    983.25, r:    1966.49
UM TTTSOLUTION  3:  10 148(sub) 164(all), mC(39, 2)   19.58    7.96   19.67  89.99 105.95  89.87 pr:   1474.09, r:    2948.17
UM TTTSOLUTION  4:  11 148(sub) 162(all), aP(44, 0)   10.32   13.78   28.53  92.59  96.59 101.85 pr:   3934.11, r:    3934.11
UM TTTSOLUTION  5:  12 149(sub) 160(all), mC(14, 2)   13.11   15.93   18.86  90.14  93.57  89.99 pr:   1965.73, r:    3931.46
UM TTTSOLUTION  6:  13 159(sub) 160(all), mC(39, 2)   26.40    7.96   23.63  90.12  98.35  89.86 pr:   2458.12, r:    4916.24
UM TTTSOLUTION  7:  14 155(sub) 160(all), aP(31, 0)   10.31   17.80   18.42  62.72  81.95  79.18 pr:   2944.55, r:    2944.55
Peak table: 164(sub) 164(all)
Best cell:   157 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.88    93.63    89.91 prim:    489.11, red:     978.22
UM TTTSOLUTION  1:  15 157(sub) 164(all), mI(41, 2)    6.55    7.94   18.83  89.88  93.63  89.91 pr:    489.11, r:     978.22
UM TTTSOLUTION  2:  16 159(sub) 164(all), mI(39, 2)   13.11    7.96   19.59  89.83 105.98  90.02 pr:    983.25, r:    1966.49
UM TTTSOLUTION  3:  17 148(sub) 164(all), mC(39, 2)   19.58    7.96   19.67  89.99 105.95  89.87 pr:   1474.09, r:    2948.17
UM TTTSOLUTION  4:  18 148(sub) 162(all), aP(44, 0)   10.32   13.78   28.53  92.59  96.59 101.85 pr:   3934.11, r:    3934.11
UM TTTSOLUTION  5:  19 149(sub) 160(all), mC(14, 2)   13.11   15.93   18.86  90.14  93.57  89.99 pr:   1965.73, r:    3931.46
UM TTTSOLUTION  6:  20 159(sub) 160(all), mC(39, 2)   26.40    7.96   23.63  90.12  98.35  89.86 pr:   2458.12, r:    4916.24
UM TTTSOLUTION  7:  21 155(sub) 160(all), aP(31, 0)   10.31   17.80   18.42  62.72  81.95  79.18 pr:   2944.55, r:    2944.55
Peak table: 164(sub) 164(all)
Best cell:   157 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.88    93.63    89.91 prim:    489.11, red:     978.22
UM TTTSOLUTION  1:  22 157(sub) 164(all), mI(41, 2)    6.55    7.94   18.83  89.88  93.63  89.91 pr:    489.11, r:     978.22
UM TTTSOLUTION  2:  23 159(sub) 164(all), mI(39, 2)   13.11    7.96   19.59  89.83 105.98  90.02 pr:    983.25, r:    1966.49
UM TTTSOLUTION  3:  24 148(sub) 164(all), mC(39, 2)   19.58    7.96   19.67  89.99 105.95  89.87 pr:   1474.09, r:    2948.17
UM TTTSOLUTION  4:  25 148(sub) 162(all), aP(44, 0)   10.32   13.78   28.53  92.59  96.59 101.85 pr:   3934.11, r:    3934.11
UM TTTSOLUTION  5:  26 149(sub) 160(all), mC(14, 2)   13.11   15.93   18.86  90.14  93.57  89.99 pr:   1965.73, r:    3931.46
UM TTTSOLUTION  6:  27 159(sub) 160(all), mC(39, 2)   26.40    7.96   23.63  90.12  98.35  89.86 pr:   2458.12, r:    4916.24
UM TTTSOLUTION  7:  28 155(sub) 160(all), aP(31, 0)   10.31   17.80   18.42  62.72  81.95  79.18 pr:   2944.55, r:    2944.55
Peak table: 164(sub) 164(all)
Best cell:   157 indexed, Niggli mI(41, 2):     6.55     7.94    18.83    89.88    93.63    89.91 prim:    489.11, red:     978.22
Make subset: 0.00001
Make T-vectors: 0.00696
Make unit cell: 0.06645
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000311    0.002115   (  0.000001    0.000004    0.000001 )
       0.002379    0.002686    0.000309   (  0.000002    0.000005    0.000001 )
      -0.001962    0.002107    0.001603   (  0.000003    0.000009    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.942(8) 10.538(8)       
      111.99(8)  104.71(7)  90.09(7)  
      V = 489.1(7) 
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000311    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002686    0.000309   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.942(8) 10.538(8)       
      111.99(8)  104.71(7)  90.09(7)  
      V = 489.1(7) 
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000311    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002686    0.000309   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.942(8) 10.538(8)       
      111.99(8)  104.71(7)  90.09(7)  
      V = 489.1(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000311    0.002115   (  0.000001    0.000003    0.000002 )
       0.002379    0.002686    0.000309   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002107    0.001603   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.942(8) 10.538(8)       
      111.99(8)  104.71(7)  90.09(7)  
      V = 489.1(7) 
   No constraint
   UB - matrix:
       0.001463    0.001368   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001463    0.001368   -0.001057   (  0.000001    0.000004    0.000001 )
       0.002224   -0.002532   -0.000154   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       6.554(6)  7.942(9) 18.830(14)       
      89.88(7)  93.63(7)  89.91(8)   
      V = 978(2) 
    unit cell:
       6.5523(15)  7.935(12) 18.849(12)       
      90.0        93.50(3)   90.0       
      V = 978(2) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.952(10) 18.85(2)        
      89.99(10) 93.58(10)  89.93(11) 
      V = 981(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 981(3) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.952(10) 18.85(2)        
      89.99(10) 93.58(10)  89.93(11) 
      V = 981(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 981(3) 
   No constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001363   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002222   -0.002530   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001306   -0.000801   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.952(10) 18.85(2)        
      89.99(10) 93.58(10)  89.93(11) 
      V = 981(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 981(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:01 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:01 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 750 peaks in the peak location table
750 peak locations are merged to 162 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 162 unindexed peaks to the CrysAlis peak table (162 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:01 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
170 peak differences on 99 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742281!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 168(sub) 170(all), mI(41, 2)    6.56    8.00   18.83  89.90  93.55  89.87 pr:    493.14, r:     986.28
UM TTTSOLUTION  2:   2 155(sub) 170(all), mC(39, 2)   19.55    7.99   13.11  90.06 105.98  89.91 pr:    984.52, r:    1969.05
UM TTTSOLUTION  3:   3 157(sub) 170(all), mC(39, 2)   19.55    7.99   19.67  90.06 105.98  89.91 pr:   1476.78, r:    2953.57
UM TTTSOLUTION  4:   4 152(sub) 170(all), mC(39, 2)   28.06    8.01   22.26  89.84  99.58  89.98 pr:   2465.77, r:    4931.53
UM TTTSOLUTION  5:   5 150(sub) 168(all), aP(31, 0)   10.33   14.60   21.11  73.23  82.57  76.05 pr:   2952.07, r:    2952.07
UM TTTSOLUTION  6:   6 153(sub) 168(all), aP(31, 0)   15.43   17.83   18.49  62.37  82.16  85.00 pr:   4461.19, r:    4461.19
UM TTTSOLUTION  7:   7 151(sub) 166(all), aP(31, 0)   10.92   15.45   21.24  82.50  79.09  79.74 pr:   3445.54, r:    3445.54
Peak table: 170(sub) 170(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     8.00    18.83    89.90    93.55    89.87 prim:    493.14, red:     986.28
UM TTTSOLUTION  1:   8 168(sub) 170(all), mI(41, 2)    6.56    8.00   18.83  89.90  93.55  89.87 pr:    493.14, r:     986.28
UM TTTSOLUTION  2:   9 155(sub) 170(all), mC(39, 2)   19.55    7.99   13.11  90.06 105.98  89.91 pr:    984.52, r:    1969.05
UM TTTSOLUTION  3:  10 157(sub) 170(all), mC(39, 2)   19.55    7.99   19.67  90.06 105.98  89.91 pr:   1476.78, r:    2953.57
UM TTTSOLUTION  4:  11 152(sub) 170(all), mC(39, 2)   28.06    8.01   22.26  89.84  99.58  89.98 pr:   2465.77, r:    4931.53
UM TTTSOLUTION  5:  12 166(sub) 168(all), aP(44, 0)   10.36   10.55   18.46  93.67  98.39  97.48 pr:   1972.56, r:    1972.56
UM TTTSOLUTION  6:  13 150(sub) 168(all), aP(31, 0)   10.33   14.60   21.11  73.23  82.57  76.05 pr:   2952.07, r:    2952.07
UM TTTSOLUTION  7:  14 153(sub) 168(all), aP(31, 0)   15.43   17.83   18.49  62.37  82.16  85.00 pr:   4461.19, r:    4461.19
Peak table: 170(sub) 170(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     8.00    18.83    89.90    93.55    89.87 prim:    493.14, red:     986.28
UM TTTSOLUTION  1:  15 168(sub) 170(all), mI(41, 2)    6.56    8.00   18.83  89.90  93.55  89.87 pr:    493.14, r:     986.28
UM TTTSOLUTION  2:  16 155(sub) 170(all), mC(39, 2)   19.55    7.99   13.11  90.06 105.98  89.91 pr:    984.52, r:    1969.05
UM TTTSOLUTION  3:  17 157(sub) 170(all), mC(39, 2)   19.55    7.99   19.67  90.06 105.98  89.91 pr:   1476.78, r:    2953.57
UM TTTSOLUTION  4:  18 152(sub) 170(all), mC(39, 2)   28.06    8.01   22.26  89.84  99.58  89.98 pr:   2465.77, r:    4931.53
UM TTTSOLUTION  5:  19 166(sub) 168(all), aP(44, 0)   10.36   10.55   18.46  93.67  98.39  97.48 pr:   1972.56, r:    1972.56
UM TTTSOLUTION  6:  20 150(sub) 168(all), aP(31, 0)   10.33   14.60   21.11  73.23  82.57  76.05 pr:   2952.07, r:    2952.07
UM TTTSOLUTION  7:  21 153(sub) 168(all), aP(31, 0)   15.43   17.83   18.49  62.37  82.16  85.00 pr:   4461.19, r:    4461.19
Peak table: 170(sub) 170(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     8.00    18.83    89.90    93.55    89.87 prim:    493.14, red:     986.28
UM TTTSOLUTION  1:  22 168(sub) 170(all), mI(41, 2)    6.56    8.00   18.83  89.90  93.55  89.87 pr:    493.14, r:     986.28
UM TTTSOLUTION  2:  23 155(sub) 170(all), mC(39, 2)   19.55    7.99   13.11  90.06 105.98  89.91 pr:    984.52, r:    1969.05
UM TTTSOLUTION  3:  24 157(sub) 170(all), mC(39, 2)   19.55    7.99   19.67  90.06 105.98  89.91 pr:   1476.78, r:    2953.57
UM TTTSOLUTION  4:  25 152(sub) 170(all), mC(39, 2)   28.06    8.01   22.26  89.84  99.58  89.98 pr:   2465.77, r:    4931.53
UM TTTSOLUTION  5:  26 166(sub) 168(all), aP(44, 0)   10.36   10.55   18.46  93.67  98.39  97.48 pr:   1972.56, r:    1972.56
UM TTTSOLUTION  6:  27 150(sub) 168(all), aP(31, 0)   10.33   14.60   21.11  73.23  82.57  76.05 pr:   2952.07, r:    2952.07
UM TTTSOLUTION  7:  28 153(sub) 168(all), aP(31, 0)   15.43   17.83   18.49  62.37  82.16  85.00 pr:   4461.19, r:    4461.19
Peak table: 170(sub) 170(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     8.00    18.83    89.90    93.55    89.87 prim:    493.14, red:     986.28
Make subset: 0.00000
Make T-vectors: 0.00797
Make unit cell: 0.05923
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
      -0.002520   -0.002418   -0.002111   (  0.000001    0.000004    0.000001 )
      -0.002378    0.002347   -0.000321   (  0.000002    0.000005    0.000001 )
       0.001962    0.000497   -0.001605   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.557(7)   7.986(10) 10.553(10)       
      112.26(10) 104.73(9)   90.07(10)  
      V = 491.7(10) 
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002423   -0.002114   (  0.000001    0.000004    0.000001 )
      -0.002377    0.002357   -0.000316   (  0.000001    0.000006    0.000003 )
       0.001962    0.000497   -0.001605   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.557(7)   7.986(10) 10.553(10)       
      112.26(10) 104.73(9)   90.07(10)  
      V = 491.7(10) 
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002423   -0.002114   (  0.000001    0.000004    0.000001 )
      -0.002377    0.002357   -0.000316   (  0.000001    0.000006    0.000003 )
       0.001962    0.000497   -0.001605   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.557(7)   7.986(10) 10.553(10)       
      112.26(10) 104.73(9)   90.07(10)  
      V = 491.7(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002423   -0.002114   (  0.000001    0.000004    0.000001 )
      -0.002377    0.002357   -0.000316   (  0.000001    0.000006    0.000003 )
       0.001962    0.000497   -0.001605   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.557(7)   7.986(10) 10.553(10)       
      112.26(10) 104.73(9)   90.07(10)  
      V = 491.7(10) 
   No constraint
   UB - matrix:
       0.001464    0.001366   -0.001057   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002515   -0.000158   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001300   -0.000803   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001366   -0.001057   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002515   -0.000158   (  0.000002    0.000005    0.000001 )
      -0.002765   -0.001300   -0.000803   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
    unit cell:
       6.557(6)  7.986(9) 18.817(13)       
      89.95(7)  93.60(6)  90.07(8)   
      V = 983(2) 
    unit cell:
       6.556(2)  7.988(15) 18.812(14)       
      90.0      93.58(4)   90.0       
      V = 983(2) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002525   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002525   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.966(10) 18.84(2)        
      90.01(9)  93.59(10)  89.97(11) 
      V = 982(2) 
    unit cell:
       6.560(3)  7.94(2) 18.88(2)       
      90.0      93.50(6) 90.0     
      V = 982(3) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002525   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002525   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.966(10) 18.84(2)        
      90.01(9)  93.59(10)  89.97(11) 
      V = 982(2) 
    unit cell:
       6.560(3)  7.94(2) 18.88(2)       
      90.0      93.50(6) 90.0     
      V = 982(3) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002525   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002525   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 162 obs out of 162 (total:162,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.966(10) 18.84(2)        
      90.01(9)  93.59(10)  89.97(11) 
      V = 982(2) 
    unit cell:
       6.560(3)  7.94(2) 18.88(2)       
      90.0      93.50(6) 90.0     
      V = 982(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:01 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:01 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 758 peaks in the peak location table
758 peak locations are merged to 164 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 164 unindexed peaks to the CrysAlis peak table (164 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:01 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
176 peak differences on 100 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742281!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 164(sub) 176(all), mI(41, 2)    6.56    7.94   18.83  89.93  93.62  89.93 pr:    489.16, r:     978.32
UM TTTSOLUTION  2:   2 172(sub) 176(all), mC(39, 2)   19.55    7.94   13.11  90.07 105.95  89.91 pr:    978.51, r:    1957.02
UM TTTSOLUTION  3:   3 171(sub) 174(all), aP(44, 0)   15.32   15.42   18.41 106.74  98.62 104.54 pr:   3913.99, r:    3913.99
UM TTTSOLUTION  4:   4 172(sub) 174(all), aP(31, 0)   15.69   15.70   18.81  86.04  75.33  80.69 pr:   4419.89, r:    4419.89
UM TTTSOLUTION  5:   5 146(sub) 174(all), aP(44, 0)   15.68   20.44   24.58 111.23  96.81 105.56 pr:   6865.23, r:    6865.23
UM TTTSOLUTION  6:   6 170(sub) 174(all), aP(44, 0)   15.68   21.92   25.31 102.56 106.73 109.64 pr:   7356.02, r:    7356.02
UM TTTSOLUTION  7:   7 172(sub) 172(all), mC(14, 2)   13.11   15.92   19.56  90.09 105.98  89.99 pr:   1963.65, r:    3927.31
Peak table: 176(sub) 176(all)
Best cell:   164 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.93    93.62    89.93 prim:    489.16, red:     978.32
UM TTTSOLUTION  1:   8 164(sub) 176(all), mI(41, 2)    6.56    7.94   18.83  89.93  93.62  89.93 pr:    489.16, r:     978.32
UM TTTSOLUTION  2:   9 172(sub) 176(all), mC(39, 2)   19.55    7.94   13.11  90.07 105.95  89.91 pr:    978.51, r:    1957.02
UM TTTSOLUTION  3:  10 171(sub) 176(all), mI(27, 2)   18.84    7.94   19.67  90.07  93.60  90.04 pr:   1468.22, r:    2936.44
UM TTTSOLUTION  4:  11 169(sub) 174(all), aP(31, 0)   10.32   13.77   21.85  75.83  86.69  78.19 pr:   2946.46, r:    2946.46
UM TTTSOLUTION  5:  12 170(sub) 174(all), aP(31, 0)   10.32   17.78   20.33  73.12  76.10  79.21 pr:   3437.75, r:    3437.75
UM TTTSOLUTION  6:  13 171(sub) 174(all), aP(44, 0)   15.32   15.42   18.41 106.74  98.62 104.54 pr:   3913.99, r:    3913.99
UM TTTSOLUTION  7:  14 172(sub) 174(all), aP(31, 0)   15.69   15.70   18.81  86.04  75.33  80.69 pr:   4419.89, r:    4419.89
Peak table: 176(sub) 176(all)
Best cell:   164 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.93    93.62    89.93 prim:    489.16, red:     978.32
UM TTTSOLUTION  1:  15 164(sub) 176(all), mI(41, 2)    6.56    7.94   18.83  89.93  93.62  89.93 pr:    489.16, r:     978.32
UM TTTSOLUTION  2:  16 172(sub) 176(all), mC(39, 2)   19.55    7.94   13.11  90.07 105.95  89.91 pr:    978.51, r:    1957.02
UM TTTSOLUTION  3:  17 171(sub) 176(all), mI(27, 2)   18.84    7.94   19.67  90.07  93.60  90.04 pr:   1468.22, r:    2936.44
UM TTTSOLUTION  4:  18 160(sub) 174(all), aP(31, 0)   10.32   13.77   14.59  83.20  75.96  78.18 pr:   1963.79, r:    1963.79
UM TTTSOLUTION  5:  19 172(sub) 174(all), aP(44, 0)   10.31   13.77   18.44 102.59  98.12 101.81 pr:   2454.57, r:    2454.57
UM TTTSOLUTION  6:  20 169(sub) 174(all), aP(31, 0)   10.32   13.77   21.85  75.83  86.69  78.19 pr:   2946.46, r:    2946.46
UM TTTSOLUTION  7:  21 170(sub) 174(all), aP(31, 0)   10.32   17.78   20.33  73.12  76.10  79.21 pr:   3437.75, r:    3437.75
Peak table: 176(sub) 176(all)
Best cell:   164 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.93    93.62    89.93 prim:    489.16, red:     978.32
UM TTTSOLUTION  1:  22 164(sub) 176(all), mI(41, 2)    6.56    7.94   18.83  89.93  93.62  89.93 pr:    489.16, r:     978.32
UM TTTSOLUTION  2:  23 172(sub) 176(all), mC(39, 2)   19.55    7.94   13.11  90.07 105.95  89.91 pr:    978.51, r:    1957.02
UM TTTSOLUTION  3:  24 171(sub) 176(all), mI(27, 2)   18.84    7.94   19.67  90.07  93.60  90.04 pr:   1468.22, r:    2936.44
UM TTTSOLUTION  4:  25 160(sub) 174(all), aP(31, 0)   10.32   13.77   14.59  83.20  75.96  78.18 pr:   1963.79, r:    1963.79
UM TTTSOLUTION  5:  26 172(sub) 174(all), aP(44, 0)   10.31   13.77   18.44 102.59  98.12 101.81 pr:   2454.57, r:    2454.57
UM TTTSOLUTION  6:  27 169(sub) 174(all), aP(31, 0)   10.32   13.77   21.85  75.83  86.69  78.19 pr:   2946.46, r:    2946.46
UM TTTSOLUTION  7:  28 170(sub) 174(all), aP(31, 0)   10.32   17.78   20.33  73.12  76.10  79.21 pr:   3437.75, r:    3437.75
Peak table: 176(sub) 176(all)
Best cell:   164 indexed, Niggli mI(41, 2):     6.56     7.94    18.83    89.93    93.62    89.93 prim:    489.16, red:     978.32
Make subset: 0.00000
Make T-vectors: 0.00811
Make unit cell: 0.06651
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002115   (  0.000001    0.000003    0.000001 )
       0.002377    0.002687    0.000311   (  0.000002    0.000005    0.000001 )
      -0.001962    0.002108    0.001603   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.941(8) 10.544(7)       
      112.03(8)  104.73(7)  90.07(7)  
      V = 489.3(7) 
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002114   (  0.000001    0.000003    0.000002 )
       0.002377    0.002687    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002108    0.001602   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.941(8) 10.544(7)       
      112.03(8)  104.73(7)  90.07(7)  
      V = 489.3(7) 
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002114   (  0.000001    0.000003    0.000002 )
       0.002377    0.002687    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002108    0.001602   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.941(8) 10.544(7)       
      112.03(8)  104.73(7)  90.07(7)  
      V = 489.3(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000310    0.002114   (  0.000001    0.000003    0.000002 )
       0.002377    0.002687    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001962    0.002108    0.001602   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.941(8) 10.544(7)       
      112.03(8)  104.73(7)  90.07(7)  
      V = 489.3(7) 
   No constraint
   UB - matrix:
       0.001464    0.001367   -0.001057   (  0.000001    0.000003    0.000001 )
       0.002222   -0.002532   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001307   -0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001367   -0.001057   (  0.000001    0.000003    0.000001 )
       0.002222   -0.002532   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001307   -0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 176 obs out of 176 (total:176,skipped:0) (100.00%)
    unit cell:
       6.556(6)  7.941(9) 18.832(14)       
      89.93(7)  93.60(7)  89.93(8)   
      V = 979(2) 
    unit cell:
       6.5564(14)  7.925(12) 18.867(11)       
      90.0        93.49(3)   90.0       
      V = 979(2) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.962(10) 18.84(2)        
      90.00(9)  93.60(10)  89.92(11) 
      V = 981(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 981(3) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.962(10) 18.84(2)        
      90.00(9)  93.60(10)  89.92(11) 
      V = 981(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 981(3) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001302   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.962(10) 18.84(2)        
      90.00(9)  93.60(10)  89.92(11) 
      V = 981(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 981(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:02 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:02 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 776 peaks in the peak location table
776 peak locations are merged to 168 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 168 unindexed peaks to the CrysAlis peak table (168 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:02 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
186 peak differences on 102 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742282!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 169(sub) 186(all), mI(41, 2)    6.55    7.97   18.85  89.89  93.60  90.07 pr:    491.31, r:     982.63
UM TTTSOLUTION  2:   2 172(sub) 186(all), mC(39, 2)   19.57    7.99   13.11  89.95 105.94  89.81 pr:    985.12, r:    1970.23
UM TTTSOLUTION  3:   3 177(sub) 186(all), mC(27, 2)   20.34    7.98   19.67  90.04 112.35  89.85 pr:   1475.41, r:    2950.82
UM TTTSOLUTION  4:   4 172(sub) 184(all), aP(44, 0)   10.56   13.11   15.74 104.24 100.55 104.77 pr:   1970.22, r:    1970.22
UM TTTSOLUTION  5:   5 166(sub) 184(all), aP(44, 0)   10.32   14.60   17.80 102.43 100.87 103.92 pr:   2459.54, r:    2459.54
Peak table: 186(sub) 186(all)
Best cell:   169 indexed, Niggli mI(41, 2):     6.55     7.97    18.85    89.89    93.60    90.07 prim:    491.31, red:     982.63
UM TTTSOLUTION  1:   6 169(sub) 186(all), mI(41, 2)    6.55    7.97   18.85  89.89  93.60  90.07 pr:    491.31, r:     982.63
UM TTTSOLUTION  2:   7 172(sub) 186(all), mC(39, 2)   19.57    7.99   13.11  89.95 105.94  89.81 pr:    985.12, r:    1970.23
UM TTTSOLUTION  3:   8 177(sub) 186(all), mC(27, 2)   20.34    7.98   19.67  90.04 112.35  89.85 pr:   1475.41, r:    2950.82
UM TTTSOLUTION  4:   9 172(sub) 184(all), aP(44, 0)   10.56   13.11   15.74 104.24 100.55 104.77 pr:   1970.22, r:    1970.22
UM TTTSOLUTION  5:  10 166(sub) 184(all), aP(44, 0)   10.32   14.60   17.80 102.43 100.87 103.92 pr:   2459.54, r:    2459.54
Peak table: 186(sub) 186(all)
Best cell:   169 indexed, Niggli mI(41, 2):     6.55     7.97    18.85    89.89    93.60    90.07 prim:    491.31, red:     982.63
UM TTTSOLUTION  1:  11 169(sub) 186(all), mI(41, 2)    6.55    7.97   18.85  89.89  93.60  90.07 pr:    491.31, r:     982.63
UM TTTSOLUTION  2:  12 172(sub) 186(all), mC(39, 2)   19.57    7.99   13.11  89.95 105.94  89.81 pr:    985.12, r:    1970.23
UM TTTSOLUTION  3:  13 177(sub) 186(all), mC(27, 2)   20.34    7.98   19.67  90.04 112.35  89.85 pr:   1475.41, r:    2950.82
UM TTTSOLUTION  4:  14 172(sub) 184(all), aP(44, 0)   10.56   13.11   15.74 104.24 100.55 104.77 pr:   1970.22, r:    1970.22
UM TTTSOLUTION  5:  15 166(sub) 184(all), aP(44, 0)   10.32   14.60   17.80 102.43 100.87 103.92 pr:   2459.54, r:    2459.54
Peak table: 186(sub) 186(all)
Best cell:   169 indexed, Niggli mI(41, 2):     6.55     7.97    18.85    89.89    93.60    90.07 prim:    491.31, red:     982.63
UM TTTSOLUTION  1:  16 169(sub) 186(all), mI(41, 2)    6.55    7.97   18.85  89.89  93.60  90.07 pr:    491.31, r:     982.63
UM TTTSOLUTION  2:  17 172(sub) 186(all), mC(39, 2)   19.57    7.99   13.11  89.95 105.94  89.81 pr:    985.12, r:    1970.23
UM TTTSOLUTION  3:  18 177(sub) 186(all), mC(27, 2)   20.34    7.98   19.67  90.04 112.35  89.85 pr:   1475.41, r:    2950.82
UM TTTSOLUTION  4:  19 172(sub) 184(all), aP(44, 0)   10.56   13.11   15.74 104.24 100.55 104.77 pr:   1970.22, r:    1970.22
UM TTTSOLUTION  5:  20 166(sub) 184(all), aP(44, 0)   10.32   14.60   17.80 102.43 100.87 103.92 pr:   2459.54, r:    2459.54
Peak table: 186(sub) 186(all)
Best cell:   169 indexed, Niggli mI(41, 2):     6.55     7.97    18.85    89.89    93.60    90.07 prim:    491.31, red:     982.63
Make subset: 0.00000
Make T-vectors: 0.00750
Make unit cell: 0.04786
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002415   -0.002110   (  0.000001    0.000003    0.000001 )
       0.002378   -0.002367   -0.000315   (  0.000001    0.000005    0.000001 )
      -0.001962   -0.000500   -0.001604   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(7)  7.963(11) 10.555(10)       
      67.80(11) 75.24(9)   89.89(10)  
      V = 491(1) 
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002418   -0.002112   (  0.000001    0.000004    0.000002 )
       0.002377   -0.002372   -0.000312   (  0.000001    0.000006    0.000003 )
      -0.001962   -0.000498   -0.001605   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(7)  7.963(11) 10.555(10)       
      67.80(11) 75.24(9)   89.89(10)  
      V = 491(1) 
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002418   -0.002112   (  0.000001    0.000004    0.000002 )
       0.002377   -0.002372   -0.000312   (  0.000001    0.000006    0.000003 )
      -0.001962   -0.000498   -0.001605   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(7)  7.963(11) 10.555(10)       
      67.80(11) 75.24(9)   89.89(10)  
      V = 491(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
   UB - matrix:
       0.002521    0.002418   -0.002112   (  0.000001    0.000004    0.000002 )
       0.002377   -0.002372   -0.000312   (  0.000001    0.000006    0.000003 )
      -0.001962   -0.000498   -0.001605   (  0.000001    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(7)  7.963(11) 10.555(10)       
      67.80(11) 75.24(9)   89.89(10)  
      V = 491(1) 
   No constraint
   UB - matrix:
       0.001465    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002528   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002221   -0.002528   -0.000156   (  0.000002    0.000005    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 186 obs out of 186 (total:186,skipped:0) (100.00%)
    unit cell:
       6.555(6)  7.963(9) 18.834(14)       
      90.00(7)  93.63(7)  89.89(8)   
      V = 981(2) 
    unit cell:
       6.5603(15)  7.938(11) 18.875(11)       
      90.0        93.49(3)   90.0       
      V = 981(2) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 168 obs out of 168 (total:168,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.963(10) 18.84(2)        
      90.01(9)  93.59(9)   89.94(11) 
      V = 982(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 982(3) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 168 obs out of 168 (total:168,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.963(10) 18.84(2)        
      90.01(9)  93.59(9)   89.94(11) 
      V = 982(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 982(3) 
   No constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001466    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002527   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002764   -0.001303   -0.000802   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 168 obs out of 168 (total:168,skipped:0) (100.00%)
    unit cell:
       6.555(9)  7.963(10) 18.84(2)        
      90.01(9)  93.59(9)   89.94(11) 
      V = 982(2) 
    unit cell:
       6.558(3)  7.94(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 982(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:02 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:02 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 798 peaks in the peak location table
798 peak locations are merged to 174 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 174 unindexed peaks to the CrysAlis peak table (174 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:02 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
198 peak differences on 105 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742282!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 196(sub) 198(all), mI(41, 2)    6.56    7.99   18.84  89.94  93.54  89.94 pr:    492.32, r:     984.64
UM TTTSOLUTION  2:   2 193(sub) 198(all), mI(39, 2)   13.12    7.99   19.56  89.90 106.01  90.06 pr:    985.00, r:    1970.00
UM TTTSOLUTION  3:   3 186(sub) 198(all), mI(27, 2)   19.68    8.00   18.85  90.19  93.50  90.08 pr:   1480.90, r:    2961.80
UM TTTSOLUTION  4:   4 182(sub) 198(all), mP(35, 1)   19.55    8.01   26.24  89.90 106.04  90.15 pr:   3946.70, r:    3946.70
UM TTTSOLUTION  5:   5 183(sub) 196(all), aP(44, 0)   10.37   14.59   17.82 102.49 101.03 103.81 pr:   2470.20, r:    2470.20
UM TTTSOLUTION  6:   6 177(sub) 196(all), aP(31, 0)   10.36   18.85   25.34  87.16  89.75  87.94 pr:   4937.21, r:    4937.21
UM TTTSOLUTION  7:   7 194(sub) 196(all), aP(31, 0)   10.37   19.56   30.71  76.44  82.07  79.76 pr:   5927.57, r:    5927.57
Peak table: 198(sub) 198(all)
Best cell:   196 indexed, Niggli mI(41, 2):     6.56     7.99    18.84    89.94    93.54    89.94 prim:    492.32, red:     984.64
UM TTTSOLUTION  1:   8 196(sub) 198(all), mI(41, 2)    6.56    7.99   18.84  89.94  93.54  89.94 pr:    492.32, r:     984.64
UM TTTSOLUTION  2:   9 193(sub) 198(all), mI(39, 2)   13.12    7.99   19.56  89.90 106.01  90.06 pr:    985.00, r:    1970.00
UM TTTSOLUTION  3:  10 186(sub) 198(all), mI(27, 2)   19.68    8.00   18.85  90.19  93.50  90.08 pr:   1480.90, r:    2961.80
UM TTTSOLUTION  4:  11 182(sub) 198(all), mP(35, 1)   19.55    8.01   26.24  89.90 106.04  90.15 pr:   3946.70, r:    3946.70
UM TTTSOLUTION  5:  12 194(sub) 196(all), aP(44, 0)   10.35   10.92   17.81  91.40 100.96  93.41 pr:   1971.63, r:    1971.63
UM TTTSOLUTION  6:  13 183(sub) 196(all), aP(44, 0)   10.37   14.59   17.82 102.49 101.03 103.81 pr:   2470.20, r:    2470.20
UM TTTSOLUTION  7:  14 177(sub) 196(all), aP(31, 0)   10.36   18.85   25.34  87.16  89.75  87.94 pr:   4937.21, r:    4937.21
Peak table: 198(sub) 198(all)
Best cell:   196 indexed, Niggli mI(41, 2):     6.56     7.99    18.84    89.94    93.54    89.94 prim:    492.32, red:     984.64
UM TTTSOLUTION  1:  15 196(sub) 198(all), mI(41, 2)    6.56    7.99   18.84  89.94  93.54  89.94 pr:    492.32, r:     984.64
UM TTTSOLUTION  2:  16 193(sub) 198(all), mI(39, 2)   13.12    7.99   19.56  89.90 106.01  90.06 pr:    985.00, r:    1970.00
UM TTTSOLUTION  3:  17 186(sub) 198(all), mI(27, 2)   19.68    8.00   18.85  90.19  93.50  90.08 pr:   1480.90, r:    2961.80
UM TTTSOLUTION  4:  18 182(sub) 198(all), mP(35, 1)   19.55    8.01   26.24  89.90 106.04  90.15 pr:   3946.70, r:    3946.70
UM TTTSOLUTION  5:  19 194(sub) 196(all), aP(44, 0)   10.35   10.92   17.81  91.40 100.96  93.41 pr:   1971.63, r:    1971.63
UM TTTSOLUTION  6:  20 183(sub) 196(all), aP(44, 0)   10.37   14.59   17.82 102.49 101.03 103.81 pr:   2470.20, r:    2470.20
UM TTTSOLUTION  7:  21 177(sub) 196(all), aP(31, 0)   10.36   18.85   25.34  87.16  89.75  87.94 pr:   4937.21, r:    4937.21
Peak table: 198(sub) 198(all)
Best cell:   196 indexed, Niggli mI(41, 2):     6.56     7.99    18.84    89.94    93.54    89.94 prim:    492.32, red:     984.64
UM TTTSOLUTION  1:  22 196(sub) 198(all), mI(41, 2)    6.56    7.99   18.84  89.94  93.54  89.94 pr:    492.32, r:     984.64
UM TTTSOLUTION  2:  23 193(sub) 198(all), mI(39, 2)   13.12    7.99   19.56  89.90 106.01  90.06 pr:    985.00, r:    1970.00
UM TTTSOLUTION  3:  24 186(sub) 198(all), mI(27, 2)   19.68    8.00   18.85  90.19  93.50  90.08 pr:   1480.90, r:    2961.80
UM TTTSOLUTION  4:  25 182(sub) 198(all), mP(35, 1)   19.55    8.01   26.24  89.90 106.04  90.15 pr:   3946.70, r:    3946.70
UM TTTSOLUTION  5:  26 194(sub) 196(all), aP(44, 0)   10.35   10.92   17.81  91.40 100.96  93.41 pr:   1971.63, r:    1971.63
UM TTTSOLUTION  6:  27 183(sub) 196(all), aP(44, 0)   10.37   14.59   17.82 102.49 101.03 103.81 pr:   2470.20, r:    2470.20
UM TTTSOLUTION  7:  28 177(sub) 196(all), aP(31, 0)   10.36   18.85   25.34  87.16  89.75  87.94 pr:   4937.21, r:    4937.21
Peak table: 198(sub) 198(all)
Best cell:   196 indexed, Niggli mI(41, 2):     6.56     7.99    18.84    89.94    93.54    89.94 prim:    492.32, red:     984.64
Make subset: 0.00000
Make T-vectors: 0.00829
Make unit cell: 0.06307
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002417   -0.002112   (  0.000001    0.000003    0.000001 )
      -0.002377    0.002358   -0.000316   (  0.000001    0.000005    0.000001 )
       0.001961    0.000502   -0.001603   (  0.000003    0.000008    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.559(7)   7.985(10) 10.558(9)       
      112.15(10) 104.78(8)   90.06(9)  
      V = 492.3(9) 
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002417   -0.002112   (  0.000001    0.000004    0.000001 )
      -0.002377    0.002358   -0.000316   (  0.000001    0.000006    0.000002 )
       0.001961    0.000502   -0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.559(7)   7.985(10) 10.558(9)       
      112.15(10) 104.78(8)   90.06(9)  
      V = 492.3(9) 
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002417   -0.002112   (  0.000001    0.000004    0.000001 )
      -0.002377    0.002358   -0.000316   (  0.000001    0.000006    0.000002 )
       0.001961    0.000502   -0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.559(7)   7.985(10) 10.558(9)       
      112.15(10) 104.78(8)   90.06(9)  
      V = 492.3(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
   UB - matrix:
      -0.002521   -0.002417   -0.002112   (  0.000001    0.000004    0.000001 )
      -0.002377    0.002358   -0.000316   (  0.000001    0.000006    0.000002 )
       0.001961    0.000502   -0.001603   (  0.000001    0.000004    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.559(7)   7.985(10) 10.558(9)       
      112.15(10) 104.78(8)   90.06(9)  
      V = 492.3(9) 
   No constraint
   UB - matrix:
      -0.001465    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002219   -0.002516    0.000158   (  0.000002    0.000005    0.000001 )
       0.002763   -0.001303    0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001465    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002219   -0.002516    0.000158   (  0.000002    0.000005    0.000001 )
       0.002763   -0.001303    0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 198 obs out of 198 (total:198,skipped:0) (100.00%)
    unit cell:
       6.559(6)  7.985(9) 18.837(12)       
      89.94(7)  93.54(6)  89.94(8)   
      V = 985(2) 
    unit cell:
       6.5650(15)  7.955(12) 18.888(12)       
      90.0        93.45(3)   90.0       
      V = 985(2) 
   No constraint
   UB - matrix:
      -0.001467    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002220   -0.002524    0.000157   (  0.000001    0.000005    0.000001 )
       0.002763   -0.001304    0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001467    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002220   -0.002524    0.000157   (  0.000001    0.000005    0.000001 )
       0.002763   -0.001304    0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 174 obs out of 174 (total:174,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.968(10) 18.846(19)       
      89.95(9)  93.56(9)   90.02(10)  
      V = 983(2) 
    unit cell:
       6.562(3)  7.95(2) 18.88(2)       
      90.0      93.49(6) 90.0     
      V = 983(3) 
   No constraint
   UB - matrix:
      -0.001467    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002220   -0.002524    0.000157   (  0.000001    0.000005    0.000001 )
       0.002763   -0.001304    0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001467    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002220   -0.002524    0.000157   (  0.000001    0.000005    0.000001 )
       0.002763   -0.001304    0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 174 obs out of 174 (total:174,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.968(10) 18.846(19)       
      89.95(9)  93.56(9)   90.02(10)  
      V = 983(2) 
    unit cell:
       6.562(3)  7.95(2) 18.88(2)       
      90.0      93.49(6) 90.0     
      V = 983(3) 
   No constraint
   UB - matrix:
      -0.001467    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002220   -0.002524    0.000157   (  0.000001    0.000005    0.000001 )
       0.002763   -0.001304    0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001467    0.001361    0.001056   (  0.000001    0.000003    0.000001 )
      -0.002220   -0.002524    0.000157   (  0.000001    0.000005    0.000001 )
       0.002763   -0.001304    0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 174 obs out of 174 (total:174,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.968(10) 18.846(19)       
      89.95(9)  93.56(9)   90.02(10)  
      V = 983(2) 
    unit cell:
       6.562(3)  7.95(2) 18.88(2)       
      90.0      93.49(6) 90.0     
      V = 983(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:02 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:03 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 813 peaks in the peak location table
813 peak locations are merged to 175 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 175 unindexed peaks to the CrysAlis peak table (175 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:03 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
190 peak differences on 107 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742283!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 188(sub) 190(all), mI(41, 2)    6.56    7.96   18.84  89.94  93.58  89.93 pr:    490.56, r:     981.12
UM TTTSOLUTION  2:   2 187(sub) 190(all), mI(39, 2)   13.11    7.96   19.56  89.94 105.96  90.08 pr:    981.43, r:    1962.86
UM TTTSOLUTION  3:   3 186(sub) 190(all), mC(27, 2)   20.34    7.98   19.67  90.00 112.31  89.91 pr:   1476.64, r:    2953.27
UM TTTSOLUTION  4:   4 179(sub) 190(all), aP(44, 0)   10.92   13.77   15.35 115.11  96.47 104.18 pr:   1963.03, r:    1963.03
UM TTTSOLUTION  5:   5 176(sub) 190(all), aP(44, 0)   10.33   14.59   17.79 102.32 100.78 104.03 pr:   2458.24, r:    2458.24
UM TTTSOLUTION  6:   6 153(sub) 188(all), aP(31, 0)   10.92   15.34   21.93  70.46  85.26  83.47 pr:   3434.78, r:    3434.78
UM TTTSOLUTION  7:   7 183(sub) 186(all), aP(44, 0)   10.92   17.26   17.86 115.19  91.52 101.68 pr:   2958.58, r:    2958.58
Peak table: 190(sub) 190(all)
Best cell:   188 indexed, Niggli mI(41, 2):     6.56     7.96    18.84    89.94    93.58    89.93 prim:    490.56, red:     981.12
UM TTTSOLUTION  1:   8 188(sub) 190(all), mI(41, 2)    6.56    7.96   18.84  89.94  93.58  89.93 pr:    490.56, r:     981.12
UM TTTSOLUTION  2:   9 187(sub) 190(all), mI(39, 2)   13.11    7.96   19.56  89.94 105.96  90.08 pr:    981.43, r:    1962.86
UM TTTSOLUTION  3:  10 186(sub) 190(all), mC(27, 2)   20.34    7.98   19.67  90.00 112.31  89.91 pr:   1476.64, r:    2953.27
UM TTTSOLUTION  4:  11 153(sub) 188(all), aP(31, 0)   10.92   15.34   21.93  70.46  85.26  83.47 pr:   3434.78, r:    3434.78
UM TTTSOLUTION  5:  12 172(sub) 186(all), mC(14, 2)   13.11   15.95   19.58  89.91 106.00  89.99 pr:   1968.25, r:    3936.50
UM TTTSOLUTION  6:  13 183(sub) 186(all), aP(44, 0)   10.92   17.26   17.86 115.19  91.52 101.68 pr:   2958.58, r:    2958.58
UM TTTSOLUTION  7:  14 185(sub) 184(all), mC(39, 2)   26.40    7.98   23.62  90.10  98.30  89.92 pr:   2461.38, r:    4922.76
Peak table: 190(sub) 190(all)
Best cell:   188 indexed, Niggli mI(41, 2):     6.56     7.96    18.84    89.94    93.58    89.93 prim:    490.56, red:     981.12
UM TTTSOLUTION  1:  15 188(sub) 190(all), mI(41, 2)    6.56    7.96   18.84  89.94  93.58  89.93 pr:    490.56, r:     981.12
UM TTTSOLUTION  2:  16 187(sub) 190(all), mI(39, 2)   13.11    7.96   19.56  89.94 105.96  90.08 pr:    981.43, r:    1962.86
UM TTTSOLUTION  3:  17 186(sub) 190(all), mC(27, 2)   20.34    7.98   19.67  90.00 112.31  89.91 pr:   1476.64, r:    2953.27
UM TTTSOLUTION  4:  18 153(sub) 188(all), aP(31, 0)   10.92   15.34   21.93  70.46  85.26  83.47 pr:   3434.78, r:    3434.78
UM TTTSOLUTION  5:  19 172(sub) 186(all), mC(14, 2)   13.11   15.95   19.58  89.91 106.00  89.99 pr:   1968.25, r:    3936.50
UM TTTSOLUTION  6:  20 183(sub) 186(all), aP(44, 0)   10.92   17.26   17.86 115.19  91.52 101.68 pr:   2958.58, r:    2958.58
UM TTTSOLUTION  7:  21 185(sub) 184(all), mC(39, 2)   26.40    7.98   23.62  90.10  98.30  89.92 pr:   2461.38, r:    4922.76
Peak table: 190(sub) 190(all)
Best cell:   188 indexed, Niggli mI(41, 2):     6.56     7.96    18.84    89.94    93.58    89.93 prim:    490.56, red:     981.12
UM TTTSOLUTION  1:  22 188(sub) 190(all), mI(41, 2)    6.56    7.96   18.84  89.94  93.58  89.93 pr:    490.56, r:     981.12
UM TTTSOLUTION  2:  23 187(sub) 190(all), mI(39, 2)   13.11    7.96   19.56  89.94 105.96  90.08 pr:    981.43, r:    1962.86
UM TTTSOLUTION  3:  24 186(sub) 190(all), mC(27, 2)   20.34    7.98   19.67  90.00 112.31  89.91 pr:   1476.64, r:    2953.27
UM TTTSOLUTION  4:  25 153(sub) 188(all), aP(31, 0)   10.92   15.34   21.93  70.46  85.26  83.47 pr:   3434.78, r:    3434.78
UM TTTSOLUTION  5:  26 172(sub) 186(all), mC(14, 2)   13.11   15.95   19.58  89.91 106.00  89.99 pr:   1968.25, r:    3936.50
UM TTTSOLUTION  6:  27 183(sub) 186(all), aP(44, 0)   10.92   17.26   17.86 115.19  91.52 101.68 pr:   2958.58, r:    2958.58
UM TTTSOLUTION  7:  28 185(sub) 184(all), mC(39, 2)   26.40    7.98   23.62  90.10  98.30  89.92 pr:   2461.38, r:    4922.76
Peak table: 190(sub) 190(all)
Best cell:   188 indexed, Niggli mI(41, 2):     6.56     7.96    18.84    89.94    93.58    89.93 prim:    490.56, red:     981.12
Make subset: 0.00002
Make T-vectors: 0.01722
Make unit cell: 0.08078
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002113   (  0.000001    0.000003    0.000001 )
       0.002379    0.002681    0.000310   (  0.000001    0.000005    0.000001 )
      -0.001961    0.002105    0.001602   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.959(7) 10.552(7)       
      112.07(7)  104.74(6)  90.07(7)  
      V = 490.6(7) 
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002113   (  0.000001    0.000002    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001961    0.002105    0.001602   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.959(7) 10.552(7)       
      112.07(7)  104.74(6)  90.07(7)  
      V = 490.6(7) 
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002113   (  0.000001    0.000002    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001961    0.002105    0.001602   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.959(7) 10.552(7)       
      112.07(7)  104.74(6)  90.07(7)  
      V = 490.6(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000308    0.002113   (  0.000001    0.000002    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001961    0.002105    0.001602   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.556(5)   7.959(7) 10.552(7)       
      112.07(7)  104.74(6)  90.07(7)  
      V = 490.6(7) 
   No constraint
   UB - matrix:
       0.001464    0.001364   -0.001057   (  0.000001    0.000003    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000001    0.000005    0.000001 )
      -0.002762   -0.001305   -0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001464    0.001364   -0.001057   (  0.000001    0.000003    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000001    0.000005    0.000001 )
      -0.002762   -0.001305   -0.000801   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
    unit cell:
       6.556(6)  7.959(8) 18.840(13)       
      89.94(7)  93.58(6)  89.93(8)   
      V = 981(2) 
    unit cell:
       6.5570(15)  7.943(12) 18.871(12)       
      90.0        93.43(3)   90.0       
      V = 981(2) 
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002220   -0.002524   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002763   -0.001302   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002220   -0.002524   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002763   -0.001302   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 175 obs out of 175 (total:175,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.973(10) 18.847(19)       
      90.05(9)  93.57(9)   89.95(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002220   -0.002524   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002763   -0.001302   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002220   -0.002524   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002763   -0.001302   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 175 obs out of 175 (total:175,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.973(10) 18.847(19)       
      90.05(9)  93.57(9)   89.95(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002220   -0.002524   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002763   -0.001302   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001056   (  0.000001    0.000004    0.000001 )
       0.002220   -0.002524   -0.000156   (  0.000001    0.000005    0.000001 )
      -0.002763   -0.001302   -0.000801   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 175 obs out of 175 (total:175,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.973(10) 18.847(19)       
      90.05(9)  93.57(9)   89.95(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:04 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 837 peaks in the peak location table
837 peak locations are merged to 179 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 179 unindexed peaks to the CrysAlis peak table (179 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:04 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
188 peak differences on 110 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742284!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 186(sub) 188(all), mI(41, 2)    6.55    7.97   18.84  89.96  93.63  89.86 pr:    490.79, r:     981.58
UM TTTSOLUTION  2:   2 185(sub) 188(all), mI(39, 2)   13.11    7.97   19.55  90.06 105.91  89.86 pr:    981.91, r:    1963.81
UM TTTSOLUTION  3:   3 185(sub) 188(all), mI(27, 2)   18.84    7.97   19.66  90.14  93.63  90.01 pr:   1472.86, r:    2945.72
UM TTTSOLUTION  4:   4 184(sub) 186(all), aP(44, 0)   10.34   10.92   17.82  91.52 101.03  93.24 pr:   1969.51, r:    1969.51
Peak table: 188(sub) 188(all)
Best cell:   186 indexed, Niggli mI(41, 2):     6.55     7.97    18.84    89.96    93.63    89.86 prim:    490.79, red:     981.58
UM TTTSOLUTION  1:   5 186(sub) 188(all), mI(41, 2)    6.55    7.97   18.84  89.96  93.63  89.86 pr:    490.79, r:     981.58
UM TTTSOLUTION  2:   6 185(sub) 188(all), mI(39, 2)   13.11    7.97   19.55  90.06 105.91  89.86 pr:    981.91, r:    1963.81
UM TTTSOLUTION  3:   7 185(sub) 188(all), mI(27, 2)   18.84    7.97   19.66  90.14  93.63  90.01 pr:   1472.86, r:    2945.72
UM TTTSOLUTION  4:   8 184(sub) 186(all), aP(44, 0)   10.34   10.92   17.82  91.52 101.03  93.24 pr:   1969.51, r:    1969.51
Peak table: 188(sub) 188(all)
Best cell:   186 indexed, Niggli mI(41, 2):     6.55     7.97    18.84    89.96    93.63    89.86 prim:    490.79, red:     981.58
UM TTTSOLUTION  1:   9 186(sub) 188(all), mI(41, 2)    6.55    7.97   18.84  89.96  93.63  89.86 pr:    490.79, r:     981.58
UM TTTSOLUTION  2:  10 185(sub) 188(all), mI(39, 2)   13.11    7.97   19.55  90.06 105.91  89.86 pr:    981.91, r:    1963.81
UM TTTSOLUTION  3:  11 185(sub) 188(all), mI(27, 2)   18.84    7.97   19.66  90.14  93.63  90.01 pr:   1472.86, r:    2945.72
UM TTTSOLUTION  4:  12 184(sub) 186(all), aP(44, 0)   10.34   10.92   17.82  91.52 101.03  93.24 pr:   1969.51, r:    1969.51
Peak table: 188(sub) 188(all)
Best cell:   186 indexed, Niggli mI(41, 2):     6.55     7.97    18.84    89.96    93.63    89.86 prim:    490.79, red:     981.58
UM TTTSOLUTION  1:  13 186(sub) 188(all), mI(41, 2)    6.55    7.97   18.84  89.96  93.63  89.86 pr:    490.79, r:     981.58
UM TTTSOLUTION  2:  14 185(sub) 188(all), mI(39, 2)   13.11    7.97   19.55  90.06 105.91  89.86 pr:    981.91, r:    1963.81
UM TTTSOLUTION  3:  15 185(sub) 188(all), mI(27, 2)   18.84    7.97   19.66  90.14  93.63  90.01 pr:   1472.86, r:    2945.72
UM TTTSOLUTION  4:  16 184(sub) 186(all), aP(44, 0)   10.34   10.92   17.82  91.52 101.03  93.24 pr:   1969.51, r:    1969.51
Peak table: 188(sub) 188(all)
Best cell:   186 indexed, Niggli mI(41, 2):     6.55     7.97    18.84    89.96    93.63    89.86 prim:    490.79, red:     981.58
Make subset: 0.00000
Make T-vectors: 0.00807
Make unit cell: 0.04628
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002112   (  0.000001    0.000004    0.000001 )
       0.002379    0.002681    0.000310   (  0.000001    0.000005    0.000001 )
      -0.001961    0.002102    0.001604   (  0.000002    0.000008    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.967(7) 10.549(7)       
      112.10(7)  104.66(6)  90.14(7)  
      V = 490.8(7) 
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002112   (  0.000001    0.000002    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001961    0.002102    0.001604   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.967(7) 10.549(7)       
      112.10(7)  104.66(6)  90.14(7)  
      V = 490.8(7) 
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002112   (  0.000001    0.000002    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001961    0.002102    0.001604   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.967(7) 10.549(7)       
      112.10(7)  104.66(6)  90.14(7)  
      V = 490.8(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
   UB - matrix:
       0.002521   -0.000305    0.002112   (  0.000001    0.000002    0.000002 )
       0.002379    0.002681    0.000310   (  0.000001    0.000004    0.000002 )
      -0.001961    0.002102    0.001604   (  0.000001    0.000003    0.000002 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.554(5)   7.967(7) 10.549(7)       
      112.10(7)  104.66(6)  90.14(7)  
      V = 490.8(7) 
   No constraint
   UB - matrix:
       0.001465    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001465    0.001362   -0.001056   (  0.000001    0.000003    0.000001 )
       0.002224   -0.002526   -0.000155   (  0.000002    0.000005    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
    unit cell:
       6.554(6)  7.967(8) 18.837(13)       
      89.96(7)  93.63(6)  89.86(8)   
      V = 982(2) 
    unit cell:
       6.5557(16)  7.953(12) 18.862(12)       
      90.0        93.47(3)   90.0       
      V = 982(2) 
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 179 obs out of 179 (total:179,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.976(9) 18.844(19)       
      90.04(9)  93.58(9)  89.93(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 179 obs out of 179 (total:179,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.976(9) 18.844(19)       
      90.04(9)  93.58(9)  89.93(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 179 obs out of 179 (total:179,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.976(9) 18.844(19)       
      90.04(9)  93.58(9)  89.93(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:38:04 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:04 2024)
*******************************************************************************************************

Bravais lattice type: I
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
837 peak locations are merged to 179 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 179 unindexed peaks to the CrysAlis peak table (179 with profile info)

   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 179 obs out of 179 (total:179,skipped:0) (100.00%)
    unit cell:
       6.556(8)  7.976(9) 18.844(19)       
      90.04(9)  93.58(9)  89.93(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	100.000 %(179/179)

       6.556(8)  7.976(9) 18.844(19)       
      90.04(9)  93.58(9)  89.93(10)  
      V = 983(2) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 12:38:04 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:38:05 2024)
ID: 16048; threads 62; handles 1563; mem 755664.00 (6125276.00)kB; time: 3d 0h 42m 9s

MEMORY INFO: Memory PF:12478.0, Ph:7372.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:738.0,peak PF: 966.5, WS: 351.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12480.0, Ph:7372.0, V:5983.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:739.8,peak PF: 966.5, WS: 353.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 12:38:05 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto
Data reduction with automatic settings
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
      6.55594 (    0.00833 )     7.97568 (    0.00940 )    18.84398 (    0.01895 )
     90.04431 (    0.08913 )    93.58150 (    0.09212 )    89.92856 (    0.10121 )
  V =       983.39
Selected cell (from UM rr/UM ttt/UM f):
41     6.5559     7.9757    18.8440    90.0443    93.5815    89.9286         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 6.55594 7.97568 18.84398 90.04431 93.58150 89.92856
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:38:05 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002220   -0.002523   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002763   -0.001300   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.556(8)  7.976(9) 18.844(19)       
      90.04(9)  93.58(9)  89.93(10)  
      V = 983(2) 
    unit cell:
       6.561(3)  7.96(2) 18.87(2)       
      90.0      93.50(6) 90.0     
      V = 983(3) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=116, end=165,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_116.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.rpb
PROFFITPEAK info: 721 peaks in the peak location table
UB fit with 168 obs out of 178 (total:178,skipped:0) (94.38%)
   UB - matrix:
       0.001468    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002522   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(8)  7.979(9) 18.844(18)       
      90.08(8)  93.57(9)  89.97(10)  
      V = 984(2) 
UB fit with 168 obs out of 178 (total:178,skipped:0) (94.38%)
   UB - matrix:
       0.001468    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002522   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002764   -0.001301   -0.000802   (  0.000002    0.000007    0.000002 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(8)  7.979(9) 18.844(18)       
      90.08(8)  93.57(9)  89.97(10)  
      V = 984(2) 
OTKP changes: 103 1 1 1 
OTKP changes: 103 1 1 1 
OTKP changes: 103 1 1 1 
OTKP changes: 104 1 1 1 
   No constraint
   UB - matrix:
       0.001468    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002522   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002764   -0.001308   -0.000801   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001468    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002522   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002764   -0.001308   -0.000801   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 169 obs out of 178 (total:178,skipped:0) (94.94%)
    unit cell:
       6.554(5)  7.971(7) 18.852(12)       
      90.13(6)  93.54(6)  90.06(7)   
      V = 983(1) 
    unit cell:
       6.5600(18)  7.958(14) 18.868(13)       
      90.0        93.52(4)   90.0       
      V = 983(2) 
UB fit with 169 obs out of 178 (total:178,skipped:0) (94.94%)
   UB - matrix:
       0.001468    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002522   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002764   -0.001308   -0.000801   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.554(5)  7.971(7) 18.852(12)       
      90.13(6)  93.54(6)  90.06(7)   
      V = 983(1) 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
OTKP changes: 104 1 1 1 
   No constraint
   UB - matrix:
       0.001468    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002522   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002764   -0.001308   -0.000801   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001468    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002219   -0.002522   -0.000157   (  0.000001    0.000004    0.000001 )
      -0.002764   -0.001308   -0.000801   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 169 obs out of 178 (total:178,skipped:0) (94.94%)
    unit cell:
       6.554(5)  7.971(7) 18.852(12)       
      90.14(6)  93.54(6)  90.06(7)   
      V = 983(1) 
    unit cell:
       6.5601(18)  7.958(14) 18.868(13)       
      90.0        93.52(4)   90.0       
      V = 983(2) 
178 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_1"
Run 1 Omega scan: (-62.000 - -20.750,165 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1143 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 169 obs out of 178 (total:178,skipped:0) (94.94%)
    unit cell:
       6.554(5)  7.971(7) 18.852(12)       
      90.14(6)  93.54(6)  90.06(7)   
      V = 983(1) 
    unit cell:
       6.5601(18)  7.958(14) 18.868(13)       
      90.0        93.52(4)   90.0       
      V = 983(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 169 obs out of 178 (total:178,skipped:0) (94.94%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=116, end=165,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_116.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.rpb
21 of 267 peaks identified as outliers and rejected
246 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
246 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
246 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.94- 2.54  |        25    |    0.034 ( 0.003)   |    0.034 ( 0.002)   |    1.045 ( 0.196)   |
  2.46- 1.86  |        25    |    0.036 ( 0.004)   |    0.035 ( 0.003)   |    1.020 ( 0.231)   |
  1.81- 1.55  |        25    |    0.036 ( 0.009)   |    0.037 ( 0.009)   |    0.869 ( 0.258)   |
  1.54- 1.34  |        25    |    0.036 ( 0.006)   |    0.035 ( 0.006)   |    0.744 ( 0.285)   |
  1.34- 1.23  |        25    |    0.036 ( 0.009)   |    0.034 ( 0.006)   |    0.919 ( 0.220)   |
  1.23- 1.14  |        25    |    0.037 ( 0.006)   |    0.035 ( 0.004)   |    0.922 ( 0.240)   |
  1.13- 1.04  |        25    |    0.038 ( 0.006)   |    0.035 ( 0.005)   |    0.966 ( 0.311)   |
  1.04- 0.93  |        25    |    0.036 ( 0.005)   |    0.035 ( 0.006)   |    0.926 ( 0.409)   |
  0.93- 0.88  |        25    |    0.041 ( 0.017)   |    0.035 ( 0.011)   |    0.888 ( 0.327)   |
  0.88- 0.80  |        21    |    0.042 ( 0.014)   |    0.038 ( 0.009)   |    0.785 ( 0.267)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.94- 0.80  |       246    |    0.037 ( 0.009)   |    0.035 ( 0.007)   |    0.911 ( 0.294)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
UB fit with 246 obs out of 246 (total:246,skipped:0) (100.00%)
   UB - matrix:
       0.001467    0.001359   -0.001054   (  0.000001    0.000002    0.000000 )
       0.002217   -0.002523   -0.000158   (  0.000001    0.000002    0.000001 )
      -0.002766   -0.001311   -0.000801   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.555(3)  7.964(4) 18.860(7)       
      90.20(4)  93.56(3)  90.10(4)  
      V = 982.7(8) 
OTKP changes: 246 1 1 1 
OTKP changes: 246 1 1 1 
OTKP changes: 246 1 1 1 
OTKP changes: 246 1 1 1 
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001054   (  0.000000    0.000002    0.000000 )
       0.002218   -0.002524   -0.000158   (  0.000001    0.000002    0.000001 )
      -0.002766   -0.001311   -0.000801   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001054   (  0.000000    0.000002    0.000000 )
       0.002218   -0.002524   -0.000158   (  0.000001    0.000002    0.000001 )
      -0.002766   -0.001311   -0.000801   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 246 obs out of 246 (total:246,skipped:0) (100.00%)
    unit cell:
       6.555(3)  7.963(4) 18.861(7)       
      90.20(3)  93.56(3)  90.10(4)  
      V = 982.6(8) 
    unit cell:
       6.5647(13)  7.957(9) 18.849(10)       
      90.0        93.60(3)  90.0       
      V = 983(1) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - -20.750,165 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1144 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 246 obs out of 246 (total:246,skipped:0) (100.00%)
    unit cell:
       6.555(3)  7.963(4) 18.861(7)       
      90.20(3)  93.56(3)  90.10(4)  
      V = 982.6(8) 
    unit cell:
       6.5647(13)  7.957(9) 18.849(10)       
      90.0        93.60(3)  90.0       
      V = 983(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 246 obs out of 246 (total:246,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=116, end=165,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_116.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.rpb
21 of 265 peaks identified as outliers and rejected
244 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
244 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
244 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.94- 2.55  |        24    |    0.034 ( 0.002)   |    0.035 ( 0.002)   |    1.086 ( 0.228)   |
  2.55- 1.88  |        24    |    0.036 ( 0.004)   |    0.035 ( 0.002)   |    0.993 ( 0.241)   |
  1.88- 1.60  |        24    |    0.037 ( 0.007)   |    0.035 ( 0.004)   |    0.830 ( 0.229)   |
  1.59- 1.38  |        24    |    0.035 ( 0.007)   |    0.036 ( 0.009)   |    0.738 ( 0.340)   |
  1.38- 1.27  |        24    |    0.037 ( 0.004)   |    0.035 ( 0.004)   |    0.921 ( 0.185)   |
  1.27- 1.16  |        24    |    0.034 ( 0.007)   |    0.033 ( 0.005)   |    0.909 ( 0.240)   |
  1.16- 1.06  |        24    |    0.039 ( 0.006)   |    0.035 ( 0.005)   |    0.984 ( 0.307)   |
  1.05- 0.95  |        24    |    0.036 ( 0.004)   |    0.036 ( 0.005)   |    0.939 ( 0.317)   |
  0.95- 0.88  |        24    |    0.038 ( 0.012)   |    0.035 ( 0.011)   |    0.820 ( 0.267)   |
  0.88- 0.80  |        28    |    0.041 ( 0.018)   |    0.036 ( 0.013)   |    0.826 ( 0.323)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.94- 0.80  |       244    |    0.037 ( 0.009)   |    0.035 ( 0.007)   |    0.903 ( 0.290)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        24    |    0.034 ( 0.003)   |    0.034 ( 0.002)   |    1.064 ( 0.234)   |
  0.6- 0.8  |        24    |    0.036 ( 0.003)   |    0.035 ( 0.002)   |    1.007 ( 0.249)   |
  0.8- 0.9  |        24    |    0.037 ( 0.007)   |    0.035 ( 0.004)   |    0.838 ( 0.228)   |
  0.9- 1.0  |        24    |    0.035 ( 0.007)   |    0.036 ( 0.009)   |    0.738 ( 0.340)   |
  1.0- 1.1  |        24    |    0.037 ( 0.004)   |    0.035 ( 0.004)   |    0.913 ( 0.186)   |
  1.1- 1.2  |        24    |    0.035 ( 0.007)   |    0.033 ( 0.005)   |    0.921 ( 0.242)   |
  1.2- 1.4  |        24    |    0.039 ( 0.006)   |    0.036 ( 0.005)   |    0.981 ( 0.307)   |
  1.4- 1.5  |        24    |    0.036 ( 0.004)   |    0.036 ( 0.005)   |    0.923 ( 0.325)   |
  1.5- 1.6  |        24    |    0.039 ( 0.012)   |    0.034 ( 0.011)   |    0.893 ( 0.321)   |
  1.6- 1.8  |        28    |    0.041 ( 0.018)   |    0.037 ( 0.012)   |    0.778 ( 0.264)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       244    |    0.037 ( 0.009)   |    0.035 ( 0.007)   |    0.903 ( 0.290)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1041 b=0.88
 e2 dimension: a=0.0215 b=0.98
 e3 dimension: a=-0.1284 b=1.15

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       176 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     10512 lp-corr:        55
Maximum peak integral for reflections I/sig<=  10000 - raw:     10512 lp-corr:        55
PROFFITPEAK - Finished at Thu Sep 19 12:38:08 2024
PROFFITMAIN - Started at Thu Sep 19 12:38:08 2024
OTKP changes: 244 1 1 1 
OTKP changes: 244 1 1 1 
OTKP changes: 244 1 1 1 
OTKP changes: 244 1 1 1 
   No constraint
   UB - matrix:
       0.001467    0.001360   -0.001055   (  0.000000    0.000001    0.000000 )
       0.002217   -0.002525   -0.000158   (  0.000001    0.000002    0.000001 )
      -0.002765   -0.001311   -0.000801   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001360   -0.001055   (  0.000000    0.000001    0.000000 )
       0.002217   -0.002525   -0.000158   (  0.000001    0.000002    0.000001 )
      -0.002765   -0.001311   -0.000801   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 244 obs out of 244 (total:244,skipped:0) (100.00%)
    unit cell:
       6.557(3)  7.959(4) 18.859(7)       
      90.19(3)  93.55(3)  90.09(4)  
      V = 982.3(8) 
    unit cell:
       6.5685(14)  7.949(9) 18.849(10)       
      90.0        93.58(3)  90.0       
      V = 982(1) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-62.000 - -20.750,165 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1202 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 244 obs out of 244 (total:244,skipped:0) (100.00%)
    unit cell:
       6.557(3)  7.959(4) 18.859(7)       
      90.19(3)  93.55(3)  90.09(4)  
      V = 982.3(8) 
    unit cell:
       6.5685(14)  7.949(9) 18.849(10)       
      90.0        93.58(3)  90.0       
      V = 982(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 244 obs out of 244 (total:244,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003835    0.000006    0.000083   (  0.000001    0.000003    0.000001 )
      -0.000000    0.003154    0.000004   (  0.000001    0.000002    0.000000 )
      -0.000000    0.000001    0.001331   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003835    0.000006    0.000083   (  0.000001    0.000003    0.000001 )
      -0.000000    0.003154    0.000004   (  0.000001    0.000002    0.000000 )
      -0.000000    0.000001    0.001331   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 244 obs out of 244 (total:244,skipped:0) (100.00%)
    unit cell:
       6.5568(14)  7.959(4) 18.860(6)       
      90.20(3)    93.55(3)  90.10(5)  
      V = 982.4(6) 
    unit cell:
       6.5686(14)  7.950(9) 18.850(10)       
      90.0        93.58(3)  90.0       
      V = 982(1) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=165, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=116, end=165,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_116.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_116.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 17 reflections under beam stop or inside a detector rejection region
 9 reflections due to failed background evaluation

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003835    0.000006    0.000083   (  0.000001    0.000003    0.000001 )
      -0.000000    0.003154    0.000004   (  0.000001    0.000002    0.000000 )
      -0.000000    0.000001    0.001331   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003835    0.000006    0.000083   (  0.000001    0.000003    0.000001 )
      -0.000000    0.003154    0.000004   (  0.000001    0.000002    0.000000 )
      -0.000000    0.000001    0.001331   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 244 obs out of 244 (total:244,skipped:0) (100.00%)
    unit cell:
       6.5568(14)  7.959(4) 18.860(6)       
      90.20(3)    93.55(3)  90.10(5)  
      V = 982.4(6) 
    unit cell:
       6.5686(14)  7.950(9) 18.850(10)       
      90.0        93.58(3)  90.0       
      V = 982(1) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Discarded reflections of currently worked up meta piece:
 17 reflections under beam stop or inside a detector rejection region
 9 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.rrpprof
878 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:38:09 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-62.000 - -20.750,165 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
4 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-45.0000 max=13239.0000
PROFFIT INFO: signal sum lp corr: min=-0.8437 max=56.1508
PROFFIT INFO: background sum: min=9.0000 max=1700.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=2167.0000
PROFFIT INFO: num of signal pixels: min=47 max=301
PROFFIT INFO: Inet: min=-246.9149 max=56150.7734
PROFFIT INFO: sig(Inet): min=47.2175 max=789.4485
PROFFIT INFO: Inet/sig(Inet): min=-2.45 max=105.66
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      107     203     301     369     442     625     756     833     865     874     874
Percent     12.2    23.2    34.4    42.2    50.6    71.5    86.5    95.3    99.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          878    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          878    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     56151-      7088            87         16882.87          36.83     100.00
      7068-      2684            87          4064.32          15.71     100.00
      2662-      1644            87          2042.84           9.47     100.00
      1640-      1026            87          1285.75           6.56     100.00
      1013-       658            87           832.55           4.74     100.00
       647-       396            87           511.07           3.29      67.82
       394-       225            87           300.64           2.17       9.20
       225-        98            87           156.59           1.30       2.30
        97-       -24            87            39.22           0.33       0.00
       -24-      -247            91           -80.48          -0.70       0.00
------------------------------------------------------------------------------------
     56151-      -247           874          2591.25           7.93      57.67
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.31-      1.75            87         10086.00          26.53       82.76
      1.75-      1.39            87          3198.80          11.31       77.01
      1.37-      1.21            87          3267.12           9.12       74.71
      1.21-      1.09            87          3720.24           9.44       64.37
      1.08-      1.03            87          2053.14           6.66       67.82
      1.02-      0.95            87          1164.80           4.72       54.02
      0.95-      0.91            87           733.42           3.11       39.08
      0.91-      0.87            87           845.30           3.91       50.57
      0.87-      0.83            87           501.35           2.46       33.33
      0.83-      0.80            91           441.22           2.30       34.07
------------------------------------------------------------------------------------
      6.31-      0.80           874          2591.25           7.93       57.67
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat
Started at Thu Sep 19 12:38:10 2024
Sorting 874 observations
127 unique observations with >     7.00 F2/sig(F2)
874 observations in 1 runs
Run #  start #  end #  total #
    1       2     162     161
Total number of frames 161
Maximum number of 127 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
874 observations in 1 runs
Run #  start #  end #  total #
    1       1      81      81
Total number of frames 81
285 observations >     7.00 F2/sig(F2)
285 observations in 1 runs
Run #  start #  end #  total #
    1       1      81      81
Total number of frames 81
Removing 'redundancy=1' reflections
Average redundancy: 2.2 (Out of 285 removed 41 = 244, unique = 112)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
244 observations in 1 runs
Run #  start #  end #  total #
    1       1      81      81
Total number of frames 81
Frame #18 of 81 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
112 unique data precomputed (should be 112)
112 unique data with 244 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.2 (Out of 244 removed 0 = 244, unique = 112)
112 unique data precomputed (should be 112)
112 unique data with 244 observations
RMS deviation of equivalent data = 0.07120
Rint = 0.05503
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05503,  wR=   0.07397
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05276,  wR=   0.07189,  Acormin=0.916,  Acormax=1.022, Acor_av=0.983
 F test:    Probability=0.602, F=     1.047
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05186,  wR=   0.07113,  Acormin=0.909,  Acormax=1.042, Acor_av=0.983
 F test:    Probability=0.624, F=     1.058
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05114,  wR=   0.07115,  Acormin=0.922,  Acormax=1.029, Acor_av=0.983
 F test:    Probability=0.575, F=     1.035
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.04994,  wR=   0.07023,  Acormin=0.912,  Acormax=1.038, Acor_av=0.984
 F test:    Probability=0.620, F=     1.058
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04839,  wR=   0.06853,  Acormin=0.876,  Acormax=1.111, Acor_av=0.984
 F test:    Probability=0.619, F=     1.058
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.001

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.09009
There are 80 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 84 pars with 3570 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07120
Using Levenberg-Marquardt:    0.00010
New wR=   0.06389
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05503 with corrections    0.04861
Rint for all data:        0.09009 with corrections    0.08456
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06389
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06396
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05503 with corrections    0.04878
Rint for all data:        0.09009 with corrections    0.08471
Final wR=   0.06396
Final frame scales: Min=  0.8825 Max=  1.0643
Final absorption correction factors: Amin=  0.9893 Amax=  1.0252
PROFFIT INFO: Inet (after scale3 abspack): min=-243.1602 max=53863.1641
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=50.2294 max=757.2861

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/163
874 reflections read from tmp file
44 reflections are rejected (4 as outliers, 40 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    339      8     32

Initial Chi^2=   1.86733
Cycle 1, Chi^2=   0.97025
Current error model SIG(F2)^2 =   2.19*(I_RAW + I_BACK)+(0.09881*<F2>)^2
Cycle 2, Chi^2=   0.99860
Current error model SIG(F2)^2 =   2.30*(I_RAW + I_BACK)+(0.07813*<F2>)^2
Cycle 3, Chi^2=   1.00013
Current error model SIG(F2)^2 =   2.39*(I_RAW + I_BACK)+(0.06783*<F2>)^2
Cycle 4, Chi^2=   1.00031
Current error model SIG(F2)^2 =   2.45*(I_RAW + I_BACK)+(0.06222*<F2>)^2
Cycle 5, Chi^2=   1.00026
Current error model SIG(F2)^2 =   2.48*(I_RAW + I_BACK)+(0.05904*<F2>)^2
Cycle 6, Chi^2=   1.00018
Current error model SIG(F2)^2 =   2.50*(I_RAW + I_BACK)+(0.05717*<F2>)^2
Cycle 7, Chi^2=   1.00012
Current error model SIG(F2)^2 =   2.52*(I_RAW + I_BACK)+(0.05606*<F2>)^2
Cycle 8, Chi^2=   1.00007
Current error model SIG(F2)^2 =   2.52*(I_RAW + I_BACK)+(0.05539*<F2>)^2
Cycle 9, Chi^2=   1.00005
Current error model SIG(F2)^2 =   2.53*(I_RAW + I_BACK)+(0.05498*<F2>)^2
Cycle 10, Chi^2=   1.00003
Current error model SIG(F2)^2 =   2.53*(I_RAW + I_BACK)+(0.05473*<F2>)^2
Final Chi^2=   1.00003
Final error model SIG(F2)^2 =   2.53*(I_RAW + I_BACK)+(0.05473*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     53863-      6811            87         16752.87          13.30     100.00
      6798-      2632            87          4066.25           8.42     100.00
      2600-      1621            87          2036.58           5.63     100.00
      1592-      1028            87          1281.08           3.99      97.70
      1019-       657            87           834.39           2.91      24.14
       657-       399            87           514.85           2.08       3.45
       397-       222            87           300.20           1.35       2.30
       221-       103            87           157.02           0.81       0.00
        98-       -23            87            39.02           0.20       0.00
       -23-      -243            91           -79.70          -0.36       0.00
------------------------------------------------------------------------------------
     53863-      -243           874          2578.04           3.81      42.56
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.31-      1.75            87         10089.36           9.01       75.86
      1.75-      1.39            87          3185.95           5.87       65.52
      1.37-      1.21            87          3239.21           4.78       52.87
      1.21-      1.09            87          3684.21           4.78       51.72
      1.08-      1.03            87          2021.62           3.82       58.62
      1.02-      0.95            87          1152.74           2.76       34.48
      0.95-      0.91            87           736.47           1.89       26.44
      0.91-      0.87            87           829.25           2.36       33.33
      0.87-      0.83            87           497.50           1.54       14.94
      0.83-      0.80            91           442.26           1.44       13.19
------------------------------------------------------------------------------------
      6.31-      0.80           874          2578.04           3.81       42.56
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.31-      1.75            87         10089.36           9.01       75.86
      6.31-      1.39           174          6637.65           7.44       70.69
      6.31-      1.21           261          5504.84           6.55       64.75
      6.31-      1.09           348          5049.68           6.11       61.49
      6.31-      1.03           435          4444.07           5.65       60.92
      6.31-      0.95           522          3895.51           5.17       56.51
      6.31-      0.91           609          3444.22           4.70       52.22
      6.31-      0.87           696          3117.35           4.41       49.86
      6.31-      0.83           783          2826.26           4.09       45.98
      6.31-      0.80           874          2578.04           3.81       42.56
------------------------------------------------------------------------------------
      6.31-      0.80           874          2578.04           3.81       42.56
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:53863.164,used system gain:1.0)!

Without outlier rejection...
Rint      0.085; Rsigma      0.147:  data 874  -> merged 421
With outlier rejection (microED)...
Rint      0.083; Rsigma      0.147:  data 872  -> merged 421
Rejected total: 2, method 'ADD' 2, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.569, 7.950, 18.850), (alpha, beta, gamma) = (90.000, 93.585, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801082, 6.314531


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.86 -    1.79       41      108     2.00    37.96       82
   1.78 -    1.40       44      108     2.09    40.74       92
   1.39 -    1.22       40      108     2.12    37.04       85
   1.21 -    1.09       41      108     2.00    37.96       82
   1.09 -    1.02       51      108     2.16    47.22      110
   1.01 -    0.95       38      108     1.84    35.19       70
   0.95 -    0.90       45      108     2.24    41.67      101
   0.90 -    0.86       44      108     2.00    40.74       88
   0.86 -    0.83       35      108     2.00    32.41       70
   0.83 -    0.80       43      113     2.19    38.05       94
 ---------------------------------------------------------------
  18.86 -    0.80      422     1085     2.07    38.89      874
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:38:10 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.556838   7.959335  18.860260  90.2043  93.5450  90.1010 

     872 Reflections read from file exp_7298_auto.hkl

     596 Reflections used for space-group determination (up to diffraction limit of 0.91A); mean (I/sigma) =   10.27


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    293    305    296      0    447    408    398    596


N (int>3sigma) =      0    170    215    187      0    286    276    258    395


Mean intensity =    0.0   35.1   36.3   25.3    0.0   32.2   35.8   30.7   35.2


Mean int/sigma =    0.0   10.1   11.0    8.5    0.0    9.9   10.6    9.4   10.3

Lattice type: I chosen          Volume:       982.39

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.5000  0.5000  0.5000

Unitcell:       6.557    7.959   10.553  111.92  104.76   90.10 

Niggli form:     a.a =    42.992      b.b =    63.351      c.c =   111.376
                 b.c =   -31.362      a.c =   -17.627      a.b =    -0.092 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.327    MONOCLINIC I-lattice R(int) = 0.074 [   307] Vol =    982.4
Cell:    6.557   7.959  18.860   89.80   93.55   89.90    Volume:       982.39
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.072 [   283] Vol =    491.2
Cell:    6.557   7.959  10.553  111.92  104.76   90.10    Volume:       491.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    293    305    296      0    447    395    406    596


N (int>3sigma) =      0    170    215    187      0    286    255    268    395


Mean intensity =    0.0   35.1   36.3   25.3    0.0   32.2   33.8   35.0   35.2


Mean int/sigma =    0.0   10.1   11.0    8.5    0.0    9.9   10.2   10.2   10.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.098 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        22    44    10
 N I>3s   16     4    10
 <I>    33.3   0.9  78.0
 <I/s>  12.4   0.6  21.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.117       43        6.557 7.959 18.860  89.80 93.55 89.90
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.117       43        20.347 7.959 6.557  89.90 112.31 89.84
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.117       43        18.860 7.959 20.347  89.84 161.24 90.20
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.073      286        6.557 7.959 18.860  89.80 93.55 89.90
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.073      286        20.347 7.959 6.557  89.90 112.31 89.84
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.074      307        18.860 7.959 20.347  89.84 161.24 90.20

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7298_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.556838   7.959335  18.860260  89.7957  93.5450  89.8990
ZERR   14.00   0.001448   0.003897   0.006348   0.0353   0.0309   0.0475
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5686 7.9498 18.8497 90.0000 93.5846 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 874,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 161
Resolution range: ( 6.304 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     53129-     6798       85       85        43       2.0       16975.41      13.32    0.033    0.031    0.044
      6798-     2556       89       89        42       2.1        4085.70       8.49    0.100    0.094    0.139
      2556-     1497       93       92        42       2.2        1957.26       5.23    0.127    0.114    0.178
      1497-     1069       89       88        42       2.1        1225.10       3.82    0.188    0.175    0.265
      1069-      588       89       89        42       2.1         816.95       3.02    0.225    0.203    0.307
       588-      362       86       86        42       2.0         469.92       1.85    0.302    0.286    0.419
       362-      212       88       88        42       2.1         287.32       1.30    0.431    0.369    0.548
       212-       98       90       90        42       2.1         152.06       0.72    0.669    0.575    1.005
        98-       13       86       86        42       2.0          49.42       0.24    0.897    0.804    2.349
        13-     -161       79       79        42       1.9         -41.61      -0.18    0.737    0.723    0.000
-----------------------------------------------------------------------------------------------------------------
     53129-     -161      874      872       421       2.1        2577.37       3.81    0.083    0.077    0.110
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  6.31- 1.77       80       80       40                2.0       10866.07      9.48     0.026    0.026    0.036    0.998
  1.77- 1.39       92       92       44                2.1        2881.20      5.58     0.096    0.091    0.132    0.963
  1.39- 1.21       88       87       41                2.1        3444.53      4.96     0.078    0.070    0.105    0.990
  1.21- 1.09       82       82       41                2.0        3173.60      4.60     0.076    0.074    0.105    0.990
  1.09- 1.01      109      108       50                2.2        2447.97      3.89     0.101    0.092    0.134    0.987
  1.01- 0.95       70       70       38                1.8         985.67      2.62     0.227    0.223    0.323    0.919
  0.95- 0.90      101      101       45                2.2         706.64      1.89     0.202    0.170    0.280    0.962
  0.90- 0.86       88       88       44                2.0         808.74      2.25     0.239    0.217    0.358    0.859
  0.86- 0.83       70       70       35                2.0         513.87      1.59     0.254    0.245    0.383    0.812
  0.83- 0.80       94       94       43                2.2         439.52      1.44     0.275    0.228    0.373    0.871
--------------------------------------------------------------------------------------------------------------------------
  6.31- 0.80      874      872      421                2.1        2577.37      3.81     0.083    0.077    0.110    0.994
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  6.31- 1.77       80      108       40    37.0        2.0       10866.07     13.42     0.026    0.026    0.036    0.998
  1.77- 1.39       92      108       44    40.7        2.1        2881.20      8.28     0.096    0.091    0.132    0.963
  1.39- 1.21       87      108       41    38.0        2.1        3444.53      7.47     0.078    0.070    0.105    0.990
  1.21- 1.09       82      108       41    38.0        2.0        3173.60      6.61     0.076    0.074    0.105    0.990
  1.09- 1.01      108      108       50    46.3        2.2        2447.97      5.84     0.101    0.092    0.134    0.987
  1.01- 0.95       70      108       38    35.2        1.8         985.67      3.60     0.227    0.223    0.323    0.919
  0.95- 0.90      101      108       45    41.7        2.2         706.64      3.06     0.202    0.170    0.280    0.962
  0.90- 0.86       88      108       44    40.7        2.0         808.74      3.49     0.239    0.217    0.358    0.859
  0.86- 0.83       70      108       35    32.4        2.0         513.87      2.34     0.254    0.245    0.383    0.812
  0.83- 0.80       94      109       43    39.4        2.2         439.52      2.25     0.275    0.228    0.373    0.871
--------------------------------------------------------------------------------------------------------------------------
  6.31- 0.80      872     1081      421    38.9        2.1        2577.37      5.62     0.083    0.077    0.110    0.994
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002217   -0.002525   -0.000158   (  0.000001    0.000002    0.000000 )
      -0.002765   -0.001312   -0.000801   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001467    0.001359   -0.001055   (  0.000001    0.000003    0.000001 )
       0.002217   -0.002525   -0.000158   (  0.000001    0.000002    0.000000 )
      -0.002765   -0.001312   -0.000801   (  0.000001    0.000002    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5568(14)  7.959(4) 18.860(6)       
      90.20(3)    93.55(3)  90.10(5)  
      V = 982.4(6) 
    unit cell:
       6.5686(14)  7.950(9) 18.850(10)       
      90.0        93.58(3)  90.0       
      V = 982(1) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
***************************************************************************************

Run 1 Omega scan: (-62.000 - -20.750,165 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
4 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-45.0000 max=13239.0000
PROFFIT INFO: signal sum lp corr: min=-0.8437 max=56.1508
PROFFIT INFO: background sum: min=9.0000 max=1700.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=2167.0000
PROFFIT INFO: num of signal pixels: min=47 max=301
PROFFIT INFO: Inet: min=-246.9149 max=56150.7734
PROFFIT INFO: sig(Inet): min=47.2175 max=789.4485
PROFFIT INFO: Inet/sig(Inet): min=-2.45 max=105.66
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      214     406     602     738     884    1250    1512    1666    1730    1748    1748
Percent     12.2    23.2    34.4    42.2    50.6    71.5    86.5    95.3    99.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          878    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall          878    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     56151-      7088            87         16882.87          36.83     100.00
      7068-      2684            87          4064.32          15.71     100.00
      2662-      1644            87          2042.84           9.47     100.00
      1640-      1026            87          1285.75           6.56     100.00
      1013-       658            87           832.55           4.74     100.00
       647-       396            87           511.07           3.29      67.82
       394-       225            87           300.64           2.17       9.20
       225-        98            87           156.59           1.30       2.30
        97-       -24            87            39.22           0.33       0.00
       -24-      -247            91           -80.48          -0.70       0.00
------------------------------------------------------------------------------------
     56151-      -247           874          2591.25           7.93      57.67
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.31-      1.75            87         10086.00          26.53       82.76
      1.75-      1.39            87          3198.80          11.31       77.01
      1.37-      1.21            87          3267.12           9.12       74.71
      1.21-      1.09            87          3720.24           9.44       64.37
      1.08-      1.03            87          2053.14           6.66       67.82
      1.02-      0.95            87          1164.80           4.72       54.02
      0.95-      0.91            87           733.42           3.11       39.08
      0.91-      0.87            87           845.30           3.91       50.57
      0.87-      0.83            87           501.35           2.46       33.33
      0.83-      0.80            91           441.22           2.30       34.07
------------------------------------------------------------------------------------
      6.31-      0.80           874          2591.25           7.93       57.67
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat
Started at Thu Sep 19 12:38:11 2024
Sorting 874 observations
127 unique observations with >     7.00 F2/sig(F2)
874 observations in 1 runs
Run #  start #  end #  total #
    1       2     162     161
Total number of frames 161
Maximum number of 127 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
874 observations in 1 runs
Run #  start #  end #  total #
    1       1      81      81
Total number of frames 81
285 observations >     7.00 F2/sig(F2)
285 observations in 1 runs
Run #  start #  end #  total #
    1       1      81      81
Total number of frames 81
Removing 'redundancy=1' reflections
Average redundancy: 2.2 (Out of 285 removed 41 = 244, unique = 112)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
244 observations in 1 runs
Run #  start #  end #  total #
    1       1      81      81
Total number of frames 81
Frame #18 of 81 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
112 unique data precomputed (should be 112)
112 unique data with 244 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.2 (Out of 244 removed 0 = 244, unique = 112)
112 unique data precomputed (should be 112)
112 unique data with 244 observations
RMS deviation of equivalent data = 0.07120
Rint = 0.05503
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05503,  wR=   0.07397
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05276,  wR=   0.07189,  Acormin=0.916,  Acormax=1.022, Acor_av=0.983
 F test:    Probability=0.602, F=     1.047
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05186,  wR=   0.07113,  Acormin=0.909,  Acormax=1.042, Acor_av=0.983
 F test:    Probability=0.624, F=     1.058
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05114,  wR=   0.07115,  Acormin=0.922,  Acormax=1.029, Acor_av=0.983
 F test:    Probability=0.575, F=     1.035
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.04994,  wR=   0.07023,  Acormin=0.912,  Acormax=1.038, Acor_av=0.984
 F test:    Probability=0.620, F=     1.058
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04839,  wR=   0.06853,  Acormin=0.876,  Acormax=1.111, Acor_av=0.984
 F test:    Probability=0.619, F=     1.058
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.001

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.09009
There are 80 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 84 pars with 3570 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07120
Using Levenberg-Marquardt:    0.00010
New wR=   0.06389
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05503 with corrections    0.04861
Rint for all data:        0.09009 with corrections    0.08456
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06389
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06396
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05503 with corrections    0.04878
Rint for all data:        0.09009 with corrections    0.08471
Final wR=   0.06396
Final frame scales: Min=  0.8825 Max=  1.0643
Final absorption correction factors: Amin=  0.9893 Amax=  1.0252
PROFFIT INFO: Inet (after scale3 abspack): min=-243.1602 max=53863.1641
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=50.2294 max=757.2861

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/163
874 reflections read from tmp file
44 reflections are rejected (4 as outliers, 40 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    339      8     32

Initial Chi^2=   1.86733
Cycle 1, Chi^2=   0.97025
Current error model SIG(F2)^2 =   2.19*(I_RAW + I_BACK)+(0.09881*<F2>)^2
Cycle 2, Chi^2=   0.99860
Current error model SIG(F2)^2 =   2.30*(I_RAW + I_BACK)+(0.07813*<F2>)^2
Cycle 3, Chi^2=   1.00013
Current error model SIG(F2)^2 =   2.39*(I_RAW + I_BACK)+(0.06783*<F2>)^2
Cycle 4, Chi^2=   1.00031
Current error model SIG(F2)^2 =   2.45*(I_RAW + I_BACK)+(0.06222*<F2>)^2
Cycle 5, Chi^2=   1.00026
Current error model SIG(F2)^2 =   2.48*(I_RAW + I_BACK)+(0.05904*<F2>)^2
Cycle 6, Chi^2=   1.00018
Current error model SIG(F2)^2 =   2.50*(I_RAW + I_BACK)+(0.05717*<F2>)^2
Cycle 7, Chi^2=   1.00012
Current error model SIG(F2)^2 =   2.52*(I_RAW + I_BACK)+(0.05606*<F2>)^2
Cycle 8, Chi^2=   1.00007
Current error model SIG(F2)^2 =   2.52*(I_RAW + I_BACK)+(0.05539*<F2>)^2
Cycle 9, Chi^2=   1.00005
Current error model SIG(F2)^2 =   2.53*(I_RAW + I_BACK)+(0.05498*<F2>)^2
Cycle 10, Chi^2=   1.00003
Current error model SIG(F2)^2 =   2.53*(I_RAW + I_BACK)+(0.05473*<F2>)^2
Final Chi^2=   1.00003
Final error model SIG(F2)^2 =   2.53*(I_RAW + I_BACK)+(0.05473*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     53863-      6811            87         16752.87          13.30     100.00
      6798-      2632            87          4066.25           8.42     100.00
      2600-      1621            87          2036.58           5.63     100.00
      1592-      1028            87          1281.08           3.99      97.70
      1019-       657            87           834.39           2.91      24.14
       657-       399            87           514.85           2.08       3.45
       397-       222            87           300.20           1.35       2.30
       221-       103            87           157.02           0.81       0.00
        98-       -23            87            39.02           0.20       0.00
       -23-      -243            91           -79.70          -0.36       0.00
------------------------------------------------------------------------------------
     53863-      -243           874          2578.04           3.81      42.56
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.31-      1.75            87         10089.36           9.01       75.86
      1.75-      1.39            87          3185.95           5.87       65.52
      1.37-      1.21            87          3239.21           4.78       52.87
      1.21-      1.09            87          3684.21           4.78       51.72
      1.08-      1.03            87          2021.62           3.82       58.62
      1.02-      0.95            87          1152.74           2.76       34.48
      0.95-      0.91            87           736.47           1.89       26.44
      0.91-      0.87            87           829.25           2.36       33.33
      0.87-      0.83            87           497.50           1.54       14.94
      0.83-      0.80            91           442.26           1.44       13.19
------------------------------------------------------------------------------------
      6.31-      0.80           874          2578.04           3.81       42.56
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.31-      1.75            87         10089.36           9.01       75.86
      6.31-      1.39           174          6637.65           7.44       70.69
      6.31-      1.21           261          5504.84           6.55       64.75
      6.31-      1.09           348          5049.68           6.11       61.49
      6.31-      1.03           435          4444.07           5.65       60.92
      6.31-      0.95           522          3895.51           5.17       56.51
      6.31-      0.91           609          3444.22           4.70       52.22
      6.31-      0.87           696          3117.35           4.41       49.86
      6.31-      0.83           783          2826.26           4.09       45.98
      6.31-      0.80           874          2578.04           3.81       42.56
------------------------------------------------------------------------------------
      6.31-      0.80           874          2578.04           3.81       42.56
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:53863.164,used system gain:1.0)!

Without outlier rejection...
Rint      0.085; Rsigma      0.147:  data 874  -> merged 421
With outlier rejection (microED)...
Rint      0.083; Rsigma      0.147:  data 872  -> merged 421
Rejected total: 2, method 'ADD' 2, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.569, 7.950, 18.850), (alpha, beta, gamma) = (90.000, 93.585, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801082, 6.314531


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.86 -    1.79       41      108     2.00    37.96       82
   1.78 -    1.40       44      108     2.09    40.74       92
   1.39 -    1.22       40      108     2.12    37.04       85
   1.21 -    1.09       41      108     2.00    37.96       82
   1.09 -    1.02       51      108     2.16    47.22      110
   1.01 -    0.95       38      108     1.84    35.19       70
   0.95 -    0.90       45      108     2.24    41.67      101
   0.90 -    0.86       44      108     2.00    40.74       88
   0.86 -    0.83       35      108     2.00    32.41       70
   0.83 -    0.80       43      113     2.19    38.05       94
 ---------------------------------------------------------------
  18.86 -    0.80      422     1085     2.07    38.89      874
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:38:10 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.556838   7.959335  18.860260  90.2043  93.5450  90.1010 

     872 Reflections read from file exp_7298_auto.hkl

     596 Reflections used for space-group determination (up to diffraction limit of 0.91A); mean (I/sigma) =   10.27


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    293    305    296      0    447    408    398    596


N (int>3sigma) =      0    170    215    187      0    286    276    258    395


Mean intensity =    0.0   35.1   36.3   25.3    0.0   32.2   35.8   30.7   35.2


Mean int/sigma =    0.0   10.1   11.0    8.5    0.0    9.9   10.6    9.4   10.3

Lattice type: I chosen          Volume:       982.39

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000    0.5000  0.5000  0.5000

Unitcell:       6.557    7.959   10.553  111.92  104.76   90.10 

Niggli form:     a.a =    42.992      b.b =    63.351      c.c =   111.376
                 b.c =   -31.362      a.c =   -17.627      a.b =    -0.092 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.327    MONOCLINIC I-lattice R(int) = 0.074 [   307] Vol =    982.4
Cell:    6.557   7.959  18.860   89.80   93.55   89.90    Volume:       982.39
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.072 [   283] Vol =    491.2
Cell:    6.557   7.959  10.553  111.92  104.76   90.10    Volume:       491.19
Matrix:-1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.5000  0.5000  0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    293    305    296      0    447    395    406    596


N (int>3sigma) =      0    170    215    187      0    286    255    268    395


Mean intensity =    0.0   35.1   36.3   25.3    0.0   32.2   33.8   35.0   35.2


Mean int/sigma =    0.0   10.1   11.0    8.5    0.0    9.9   10.2   10.2   10.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.098 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        22    44    10
 N I>3s   16     4    10
 <I>    33.3   0.9  78.0
 <I/s>  12.4   0.6  21.7


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.117       43        6.557 7.959 18.860  89.80 93.55 89.90
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.117       43        20.347 7.959 6.557  89.90 112.31 89.84
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.117       43        18.860 7.959 20.347  89.84 161.24 90.20
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.073      286        6.557 7.959 18.860  89.80 93.55 89.90
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.073      286        20.347 7.959 6.557  89.90 112.31 89.84
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.074      307        18.860 7.959 20.347  89.84 161.24 90.20

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7298_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.556838   7.959335  18.860260  89.7957  93.5450  89.8990
ZERR   14.00   0.001448   0.003897   0.006348   0.0353   0.0309   0.0475
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5686 7.9498 18.8497 90.0000 93.5846 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 874,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 161
Resolution range: ( 6.304 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     53129-     6798       85       85        43       2.0       16975.41      13.32    0.033    0.031    0.044
      6798-     2556       89       89        42       2.1        4085.70       8.49    0.100    0.094    0.139
      2556-     1497       93       92        42       2.2        1957.26       5.23    0.127    0.114    0.178
      1497-     1069       89       88        42       2.1        1225.10       3.82    0.188    0.175    0.265
      1069-      588       89       89        42       2.1         816.95       3.02    0.225    0.203    0.307
       588-      362       86       86        42       2.0         469.92       1.85    0.302    0.286    0.419
       362-      212       88       88        42       2.1         287.32       1.30    0.431    0.369    0.548
       212-       98       90       90        42       2.1         152.06       0.72    0.669    0.575    1.005
        98-       13       86       86        42       2.0          49.42       0.24    0.897    0.804    2.349
        13-     -161       79       79        42       1.9         -41.61      -0.18    0.737    0.723    0.000
-----------------------------------------------------------------------------------------------------------------
     53129-     -161      874      872       421       2.1        2577.37       3.81    0.083    0.077    0.110
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  6.31- 1.77       80       80       40                2.0       10866.07      9.48     0.026    0.026    0.036    0.998
  1.77- 1.39       92       92       44                2.1        2881.20      5.58     0.096    0.091    0.132    0.963
  1.39- 1.21       88       87       41                2.1        3444.53      4.96     0.078    0.070    0.105    0.990
  1.21- 1.09       82       82       41                2.0        3173.60      4.60     0.076    0.074    0.105    0.990
  1.09- 1.01      109      108       50                2.2        2447.97      3.89     0.101    0.092    0.134    0.987
  1.01- 0.95       70       70       38                1.8         985.67      2.62     0.227    0.223    0.323    0.919
  0.95- 0.90      101      101       45                2.2         706.64      1.89     0.202    0.170    0.280    0.962
  0.90- 0.86       88       88       44                2.0         808.74      2.25     0.239    0.217    0.358    0.859
  0.86- 0.83       70       70       35                2.0         513.87      1.59     0.254    0.245    0.383    0.812
  0.83- 0.80       94       94       43                2.2         439.52      1.44     0.275    0.228    0.373    0.871
--------------------------------------------------------------------------------------------------------------------------
  6.31- 0.80      874      872      421                2.1        2577.37      3.81     0.083    0.077    0.110    0.994
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  6.31- 1.77       80      108       40    37.0        2.0       10866.07     13.42     0.026    0.026    0.036    0.998
  1.77- 1.39       92      108       44    40.7        2.1        2881.20      8.28     0.096    0.091    0.132    0.963
  1.39- 1.21       87      108       41    38.0        2.1        3444.53      7.47     0.078    0.070    0.105    0.990
  1.21- 1.09       82      108       41    38.0        2.0        3173.60      6.61     0.076    0.074    0.105    0.990
  1.09- 1.01      108      108       50    46.3        2.2        2447.97      5.84     0.101    0.092    0.134    0.987
  1.01- 0.95       70      108       38    35.2        1.8         985.67      3.60     0.227    0.223    0.323    0.919
  0.95- 0.90      101      108       45    41.7        2.2         706.64      3.06     0.202    0.170    0.280    0.962
  0.90- 0.86       88      108       44    40.7        2.0         808.74      3.49     0.239    0.217    0.358    0.859
  0.86- 0.83       70      108       35    32.4        2.0         513.87      2.34     0.254    0.245    0.383    0.812
  0.83- 0.80       94      109       43    39.4        2.2         439.52      2.25     0.275    0.228    0.373    0.871
--------------------------------------------------------------------------------------------------------------------------
  6.31- 0.80      872     1081      421    38.9        2.1        2577.37      5.62     0.083    0.077    0.110    0.994
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7298/exp_7298_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 872 reflections on 165 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1792 reflections on 13 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1450 reflections on 13 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 12:38:12 2024)
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
AC6 unit cell: 6.55684 7.95933 18.86026 90.20432 93.54505 90.10100
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\exp_7298_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 12:38:29 2024)
ID: 16048; threads 62; handles 1563; mem 760280.00 (6124884.00)kB; time: 3d 0h 42m 34s

MEMORY INFO: Memory PF:12504.0, Ph:7398.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:742.5,peak PF: 966.5, WS: 355.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 

Process information (Thu Sep 19 12:38:30 2024)
ID: 16048; threads 62; handles 1564; mem 779568.00 (6123448.00)kB; time: 3d 0h 42m 34s

MEMORY INFO: Memory PF:12525.0, Ph:7410.0, V:5984.0;  
MEMORY INFO: Process info - Handles: 1566, Memory: PF:765.8,peak PF: 966.5, WS: 377.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 174.0 (#14)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 12:38:30 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.run
AUTO INFO: Clearing peak tables (hunting=1000000 peaks,xyz=1000000 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7298\exp_7298.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:38:30 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1262 peaks in the peak location table
1262 peak locations are merged to 286 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 286 unindexed peaks to the CrysAlis peak table (286 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:38:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
182 peak differences on 180 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742312!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 168(sub) 181(all), mI(41, 2)    6.56    7.98   18.85  89.81  93.55  90.00 pr:    492.62, r:     985.23
UM TTTSOLUTION  2:   2 171(sub) 181(all), mI(39, 2)   13.12    7.99   19.58  89.75 105.99  89.97 pr:    986.20, r:    1972.40
UM TTTSOLUTION  3:   3 159(sub) 181(all), mC(27, 2)   20.34    7.99   19.68  89.99 112.31  89.73 pr:   1479.53, r:    2959.07
UM TTTSOLUTION  4:   4 160(sub) 179(all), aP(44, 0)   10.91   13.81   15.36 114.86  96.53 104.16 pr:   1973.19, r:    1973.19
UM TTTSOLUTION  5:   5 165(sub) 179(all), aP(31, 0)   13.80   14.58   15.36  62.01  65.14  83.19 pr:   2465.36, r:    2465.36
UM TTTSOLUTION  6:   6 150(sub) 177(all), aP(31, 0)   10.91   15.50   24.60  74.60  86.22  79.55 pr:   3943.49, r:    3943.49
UM TTTSOLUTION  7:   7 167(sub) 172(all), aP(31, 0)   10.94   13.12   22.20  83.03  89.41  69.35 pr:   2959.46, r:    2959.46
Peak table: 182(sub) 182(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     7.98    18.85    89.81    93.55    90.00 prim:    492.62, red:     985.23
UM TTTSOLUTION  1:   8 168(sub) 181(all), mI(41, 2)    6.56    7.98   18.85  89.81  93.55  90.00 pr:    492.62, r:     985.23
UM TTTSOLUTION  2:   9 171(sub) 181(all), mI(39, 2)   13.12    7.99   19.58  89.75 105.99  89.97 pr:    986.20, r:    1972.40
UM TTTSOLUTION  3:  10 178(sub) 181(all), mI(27, 2)   19.68    7.99   18.86  90.29  93.55  89.97 pr:   1479.82, r:    2959.63
UM TTTSOLUTION  4:  11 150(sub) 177(all), aP(31, 0)   10.91   15.50   24.60  74.60  86.22  79.55 pr:   3943.49, r:    3943.49
UM TTTSOLUTION  5:  12 171(sub) 176(all), mC(14, 2)   13.12   15.99   19.58  90.29 106.01  89.99 pr:   1973.89, r:    3947.79
UM TTTSOLUTION  6:  13 179(sub) 175(all), mC(39, 2)   26.40    7.99   23.63  90.24  98.27  89.82 pr:   2465.74, r:    4931.47
UM TTTSOLUTION  7:  14 167(sub) 172(all), aP(31, 0)   10.94   13.12   22.20  83.03  89.41  69.35 pr:   2959.46, r:    2959.46
Peak table: 182(sub) 182(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     7.98    18.85    89.81    93.55    90.00 prim:    492.62, red:     985.23
UM TTTSOLUTION  1:  15 168(sub) 181(all), mI(41, 2)    6.56    7.98   18.85  89.81  93.55  90.00 pr:    492.62, r:     985.23
UM TTTSOLUTION  2:  16 171(sub) 181(all), mI(39, 2)   13.12    7.99   19.58  89.75 105.99  89.97 pr:    986.20, r:    1972.40
UM TTTSOLUTION  3:  17 178(sub) 181(all), mI(27, 2)   19.68    7.99   18.86  90.29  93.55  89.97 pr:   1479.82, r:    2959.63
UM TTTSOLUTION  4:  18 150(sub) 177(all), aP(31, 0)   10.91   15.50   24.60  74.60  86.22  79.55 pr:   3943.49, r:    3943.49
UM TTTSOLUTION  5:  19 171(sub) 176(all), mC(14, 2)   13.12   15.99   19.58  90.29 106.01  89.99 pr:   1973.89, r:    3947.79
UM TTTSOLUTION  6:  20 179(sub) 175(all), mC(39, 2)   26.40    7.99   23.63  90.24  98.27  89.82 pr:   2465.74, r:    4931.47
UM TTTSOLUTION  7:  21 167(sub) 172(all), aP(31, 0)   10.94   13.12   22.20  83.03  89.41  69.35 pr:   2959.46, r:    2959.46
Peak table: 182(sub) 182(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     7.98    18.85    89.81    93.55    90.00 prim:    492.62, red:     985.23
UM TTTSOLUTION  1:  22 168(sub) 181(all), mI(41, 2)    6.56    7.98   18.85  89.81  93.55  90.00 pr:    492.62, r:     985.23
UM TTTSOLUTION  2:  23 171(sub) 181(all), mI(39, 2)   13.12    7.99   19.58  89.75 105.99  89.97 pr:    986.20, r:    1972.40
UM TTTSOLUTION  3:  24 178(sub) 181(all), mI(27, 2)   19.68    7.99   18.86  90.29  93.55  89.97 pr:   1479.82, r:    2959.63
UM TTTSOLUTION  4:  25 150(sub) 177(all), aP(31, 0)   10.91   15.50   24.60  74.60  86.22  79.55 pr:   3943.49, r:    3943.49
UM TTTSOLUTION  5:  26 171(sub) 176(all), mC(14, 2)   13.12   15.99   19.58  90.29 106.01  89.99 pr:   1973.89, r:    3947.79
UM TTTSOLUTION  6:  27 179(sub) 175(all), mC(39, 2)   26.40    7.99   23.63  90.24  98.27  89.82 pr:   2465.74, r:    4931.47
UM TTTSOLUTION  7:  28 167(sub) 172(all), aP(31, 0)   10.94   13.12   22.20  83.03  89.41  69.35 pr:   2959.46, r:    2959.46
Peak table: 182(sub) 182(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.56     7.98    18.85    89.81    93.55    90.00 prim:    492.62, red:     985.23
Make subset: 0.00000
Make T-vectors: 0.01114
Make unit cell: 0.05978
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
   UB - matrix:
       0.002523    0.002412   -0.002108   (  0.000000    0.000001    0.000000 )
       0.002373   -0.002361   -0.000319   (  0.000001    0.000002    0.000001 )
      -0.001961   -0.000495   -0.001606   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(4)  7.984(6) 10.556(5)       
      67.95(6)  75.20(5)  89.97(6)  
      V = 492.6(6) 
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
   UB - matrix:
       0.002523    0.002411   -0.002107   (  0.000001    0.000002    0.000001 )
       0.002373   -0.002363   -0.000319   (  0.000002    0.000004    0.000002 )
      -0.001961   -0.000494   -0.001606   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(4)  7.984(6) 10.556(5)       
      67.95(6)  75.20(5)  89.97(6)  
      V = 492.6(6) 
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
   UB - matrix:
       0.002523    0.002411   -0.002107   (  0.000001    0.000002    0.000001 )
       0.002373   -0.002363   -0.000319   (  0.000002    0.000004    0.000002 )
      -0.001961   -0.000494   -0.001606   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(4)  7.984(6) 10.556(5)       
      67.95(6)  75.20(5)  89.97(6)  
      V = 492.6(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
   UB - matrix:
       0.002523    0.002411   -0.002107   (  0.000001    0.000002    0.000001 )
       0.002373   -0.002363   -0.000319   (  0.000002    0.000004    0.000002 )
      -0.001961   -0.000494   -0.001606   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(4)  7.984(6) 10.556(5)       
      67.95(6)  75.20(5)  89.97(6)  
      V = 492.6(6) 
   No constraint
   UB - matrix:
      -0.001469    0.001357    0.001054   (  0.000001    0.000002    0.000001 )
      -0.002214   -0.002522    0.000159   (  0.000001    0.000003    0.000001 )
       0.002764   -0.001297    0.000803   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001469    0.001357    0.001054   (  0.000001    0.000002    0.000001 )
      -0.002214   -0.002522    0.000159   (  0.000001    0.000003    0.000001 )
       0.002764   -0.001297    0.000803   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 181 obs out of 182 (total:182,skipped:0) (99.45%)
    unit cell:
       6.560(3)  7.984(5) 18.848(8)       
      89.81(4)  93.56(4)  90.03(5)  
      V = 985.2(9) 
    unit cell:
       6.5658(15)  7.965(5) 18.872(10)       
      90.0        93.43(3)  90.0       
      V = 985.2(8) 
   No constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 285 obs out of 286 (total:286,skipped:0) (99.65%)
    unit cell:
       6.560(4)  7.973(5) 18.846(11)       
      89.87(5)  93.58(5)  90.10(5)   
      V = 984(1) 
    unit cell:
       6.566(2)  7.956(8) 18.867(14)       
      90.0      93.50(4)  90.0       
      V = 984(1) 
   No constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 285 obs out of 286 (total:286,skipped:0) (99.65%)
    unit cell:
       6.560(4)  7.973(5) 18.846(11)       
      89.87(5)  93.58(5)  90.10(5)   
      V = 984(1) 
    unit cell:
       6.566(2)  7.956(8) 18.867(14)       
      90.0      93.50(4)  90.0       
      V = 984(1) 
   No constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 285 obs out of 286 (total:286,skipped:0) (99.65%)
    unit cell:
       6.560(4)  7.973(5) 18.846(11)       
      89.87(5)  93.58(5)  90.10(5)   
      V = 984(1) 
    unit cell:
       6.566(2)  7.956(8) 18.867(14)       
      90.0      93.50(4)  90.0       
      V = 984(1) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:38:33 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:38:33 2024)
*******************************************************************************************************

Bravais lattice type: I
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1262 peak locations are merged to 286 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 286 unindexed peaks to the CrysAlis peak table (286 with profile info)

   No constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 285 obs out of 286 (total:286,skipped:0) (99.65%)
    unit cell:
       6.560(4)  7.973(5) 18.846(11)       
      89.87(5)  93.58(5)  90.10(5)   
      V = 984(1) 
    unit cell:
       6.566(2)  7.956(8) 18.867(14)       
      90.0      93.50(4)  90.0       
      V = 984(1) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	99.650 %(285/286)

       6.560(4)  7.973(5) 18.846(11)       
      89.87(5)  93.58(5)  90.10(5)   
      V = 984(1) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 12:38:33 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:38:35 2024)
ID: 16048; threads 62; handles 1566; mem 783052.00 (6129804.00)kB; time: 3d 0h 42m 39s

MEMORY INFO: Memory PF:12527.0, Ph:7420.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:759.0,peak PF: 966.5, WS: 372.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12529.0, Ph:7419.0, V:5983.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:760.8,peak PF: 966.5, WS: 374.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 12:38:35 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
      6.55959 (    0.00446 )     7.97310 (    0.00489 )    18.84628 (    0.01064 )
     89.87373 (    0.04769 )    93.57616 (    0.05084 )    90.09652 (    0.05305 )
  V =       983.74
Selected cell (from UM rr/UM ttt/UM f):
41     6.5596     7.9731    18.8463    89.8737    93.5762    90.0965         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 6.55959 7.97310 18.84628 89.87373 93.57616 90.09652
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:38:35 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(4)  7.973(5) 18.846(11)       
      89.87(5)  93.58(5)  90.10(5)   
      V = 984(1) 
    unit cell:
       6.566(2)  7.956(8) 18.867(14)       
      90.0      93.50(4)  90.0       
      V = 984(1) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=235, end=284,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_235.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.rpb
PROFFITPEAK info: 1307 peaks in the peak location table
UB fit with 295 obs out of 306 (total:306,skipped:0) (96.41%)
   UB - matrix:
      -0.001470    0.001357    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002526    0.000159   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001297    0.000802   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.559(4)  7.976(5) 18.851(10)       
      89.83(5)  93.54(5)  90.07(5)   
      V = 984.3(10) 
UB fit with 295 obs out of 306 (total:306,skipped:0) (96.41%)
   UB - matrix:
      -0.001470    0.001357    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002526    0.000159   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001297    0.000802   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.559(4)  7.976(5) 18.851(10)       
      89.83(5)  93.54(5)  90.07(5)   
      V = 984.3(10) 
OTKP changes: 183 1 1 1 
OTKP changes: 183 1 1 1 
OTKP changes: 183 1 1 1 
OTKP changes: 184 1 1 1 
   No constraint
   UB - matrix:
      -0.001470    0.001357    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002525    0.000159   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001300    0.000802   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001470    0.001357    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002525    0.000159   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001300    0.000802   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 296 obs out of 306 (total:306,skipped:0) (96.73%)
    unit cell:
       6.558(3)  7.974(4) 18.855(6)       
      89.80(3)  93.53(3)  90.01(3)  
      V = 984.2(7) 
    unit cell:
       6.5662(13)  7.956(4) 18.874(8)       
      90.0        93.47(2)  90.0      
      V = 984.2(7) 
UB fit with 296 obs out of 306 (total:306,skipped:0) (96.73%)
   UB - matrix:
      -0.001470    0.001357    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002525    0.000159   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001300    0.000802   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.558(3)  7.974(4) 18.855(6)       
      89.80(3)  93.53(3)  90.01(3)  
      V = 984.2(7) 
OTKP changes: 184 1 1 1 
OTKP changes: 184 1 1 1 
OTKP changes: 184 1 1 1 
OTKP changes: 184 1 1 1 
OTKP changes: 184 1 1 1 
   No constraint
   UB - matrix:
      -0.001470    0.001357    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002525    0.000159   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001300    0.000802   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001470    0.001357    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002525    0.000159   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001300    0.000802   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 296 obs out of 306 (total:306,skipped:0) (96.73%)
    unit cell:
       6.558(3)  7.974(4) 18.855(6)       
      89.80(3)  93.53(3)  90.01(3)  
      V = 984.2(7) 
    unit cell:
       6.5662(13)  7.956(4) 18.874(8)       
      90.0        93.47(2)  90.0      
      V = 984.2(7) 
306 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_1"
Run 1 Omega scan: (-62.000 - 9.000,284 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1801 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 296 obs out of 306 (total:306,skipped:0) (96.73%)
    unit cell:
       6.558(3)  7.974(4) 18.855(6)       
      89.80(3)  93.53(3)  90.01(3)  
      V = 984.2(7) 
    unit cell:
       6.5662(13)  7.956(4) 18.874(8)       
      90.0        93.47(2)  90.0      
      V = 984.2(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 296 obs out of 306 (total:306,skipped:0) (96.73%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=235, end=284,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_235.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.rpb
38 of 477 peaks identified as outliers and rejected
439 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
439 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
439 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.35- 2.47  |        44    |    0.035 ( 0.003)   |    0.035 ( 0.002)   |    1.039 ( 0.216)   |
  2.47- 1.90  |        44    |    0.037 ( 0.004)   |    0.036 ( 0.003)   |    0.934 ( 0.235)   |
  1.89- 1.60  |        44    |    0.037 ( 0.004)   |    0.038 ( 0.007)   |    0.814 ( 0.259)   |
  1.60- 1.41  |        44    |    0.038 ( 0.014)   |    0.036 ( 0.008)   |    0.799 ( 0.320)   |
  1.41- 1.28  |        44    |    0.037 ( 0.004)   |    0.037 ( 0.007)   |    0.798 ( 0.319)   |
  1.28- 1.17  |        44    |    0.038 ( 0.009)   |    0.036 ( 0.006)   |    0.826 ( 0.285)   |
  1.17- 1.06  |        44    |    0.039 ( 0.006)   |    0.036 ( 0.006)   |    0.879 ( 0.332)   |
  1.05- 0.96  |        44    |    0.036 ( 0.006)   |    0.035 ( 0.005)   |    0.877 ( 0.322)   |
  0.96- 0.89  |        44    |    0.038 ( 0.013)   |    0.035 ( 0.014)   |    0.732 ( 0.298)   |
  0.89- 0.80  |        43    |    0.044 ( 0.018)   |    0.037 ( 0.012)   |    0.851 ( 0.318)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.35- 0.80  |       439    |    0.038 ( 0.010)   |    0.036 ( 0.008)   |    0.855 ( 0.304)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
UB fit with 439 obs out of 439 (total:439,skipped:0) (100.00%)
   UB - matrix:
      -0.001470    0.001357    0.001053   (  0.000000    0.000001    0.000000 )
      -0.002212   -0.002526    0.000160   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001301    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5586(18)  7.971(2) 18.856(4)       
      89.73(2)    93.57(2)  89.98(2)  
      V = 983.8(4) 
OTKP changes: 439 1 1 1 
OTKP changes: 439 1 1 1 
OTKP changes: 439 1 1 1 
OTKP changes: 439 1 1 1 
   No constraint
   UB - matrix:
      -0.001470    0.001357    0.001053   (  0.000000    0.000001    0.000000 )
      -0.002212   -0.002526    0.000160   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001301    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001470    0.001357    0.001053   (  0.000000    0.000001    0.000000 )
      -0.002212   -0.002526    0.000160   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001301    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 439 obs out of 439 (total:439,skipped:0) (100.00%)
    unit cell:
       6.5586(18)  7.971(2)  18.856(4)       
      89.73(2)    93.570(19) 89.99(2)  
      V = 983.8(4) 
    unit cell:
       6.5712(12)  7.960(4) 18.843(8)       
      90.0        93.56(2)  90.0      
      V = 983.8(7) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - 9.000,284 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1802 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 439 obs out of 439 (total:439,skipped:0) (100.00%)
    unit cell:
       6.5586(18)  7.971(2)  18.856(4)       
      89.73(2)    93.570(19) 89.99(2)  
      V = 983.8(4) 
    unit cell:
       6.5712(12)  7.960(4) 18.843(8)       
      90.0        93.56(2)  90.0      
      V = 983.8(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 439 obs out of 439 (total:439,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=235, end=284,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_235.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.rpb
33 of 471 peaks identified as outliers and rejected
438 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
438 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
438 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.35- 2.47  |        44    |    0.035 ( 0.003)   |    0.035 ( 0.002)   |    1.033 ( 0.249)   |
  2.46- 1.89  |        44    |    0.037 ( 0.004)   |    0.036 ( 0.003)   |    0.947 ( 0.219)   |
  1.89- 1.60  |        44    |    0.037 ( 0.004)   |    0.038 ( 0.007)   |    0.768 ( 0.262)   |
  1.60- 1.40  |        44    |    0.036 ( 0.006)   |    0.036 ( 0.008)   |    0.775 ( 0.299)   |
  1.40- 1.27  |        44    |    0.037 ( 0.004)   |    0.036 ( 0.005)   |    0.798 ( 0.297)   |
  1.27- 1.16  |        44    |    0.036 ( 0.009)   |    0.034 ( 0.008)   |    0.871 ( 0.278)   |
  1.16- 1.05  |        44    |    0.039 ( 0.007)   |    0.035 ( 0.007)   |    0.887 ( 0.324)   |
  1.05- 0.95  |        44    |    0.037 ( 0.006)   |    0.035 ( 0.005)   |    0.848 ( 0.329)   |
  0.95- 0.88  |        44    |    0.038 ( 0.013)   |    0.035 ( 0.012)   |    0.755 ( 0.311)   |
  0.88- 0.80  |        42    |    0.045 ( 0.020)   |    0.039 ( 0.013)   |    0.861 ( 0.312)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.35- 0.80  |       438    |    0.038 ( 0.009)   |    0.036 ( 0.008)   |    0.854 ( 0.301)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        44    |    0.035 ( 0.003)   |    0.035 ( 0.003)   |    1.056 ( 0.226)   |
  0.6- 0.8  |        44    |    0.037 ( 0.004)   |    0.036 ( 0.003)   |    0.922 ( 0.233)   |
  0.8- 0.9  |        44    |    0.037 ( 0.004)   |    0.037 ( 0.006)   |    0.806 ( 0.245)   |
  0.9- 1.0  |        44    |    0.036 ( 0.006)   |    0.036 ( 0.009)   |    0.740 ( 0.309)   |
  1.0- 1.1  |        44    |    0.037 ( 0.004)   |    0.036 ( 0.005)   |    0.798 ( 0.297)   |
  1.1- 1.2  |        44    |    0.036 ( 0.009)   |    0.034 ( 0.008)   |    0.871 ( 0.278)   |
  1.2- 1.4  |        44    |    0.039 ( 0.007)   |    0.035 ( 0.007)   |    0.887 ( 0.323)   |
  1.4- 1.5  |        44    |    0.037 ( 0.006)   |    0.035 ( 0.005)   |    0.852 ( 0.325)   |
  1.5- 1.6  |        44    |    0.038 ( 0.013)   |    0.035 ( 0.013)   |    0.782 ( 0.350)   |
  1.6- 1.8  |        42    |    0.045 ( 0.020)   |    0.039 ( 0.013)   |    0.829 ( 0.277)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       438    |    0.038 ( 0.009)   |    0.036 ( 0.008)   |    0.854 ( 0.301)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1209 b=0.87
 e2 dimension: a=0.0142 b=0.98
 e3 dimension: a=-0.1409 b=1.16

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       176 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     10854 lp-corr:        80
Maximum peak integral for reflections I/sig<=  10000 - raw:     17075 lp-corr:        80
PROFFITPEAK - Finished at Thu Sep 19 12:38:38 2024
PROFFITMAIN - Started at Thu Sep 19 12:38:38 2024
OTKP changes: 435 1 1 1 
OTKP changes: 435 1 1 1 
OTKP changes: 435 1 1 1 
OTKP changes: 435 1 1 1 
   No constraint
   UB - matrix:
      -0.001470    0.001358    0.001053   (  0.000000    0.000001    0.000000 )
      -0.002211   -0.002528    0.000160   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001301    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001470    0.001358    0.001053   (  0.000000    0.000001    0.000000 )
      -0.002211   -0.002528    0.000160   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001301    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 437 obs out of 438 (total:438,skipped:0) (99.77%)
    unit cell:
       6.5594(18)  7.967(2) 18.853(4)       
      89.73(2)    93.57(2)  89.99(2)  
      V = 983.3(5) 
    unit cell:
       6.5728(12)  7.956(4) 18.841(8)       
      90.0        93.55(2)  90.0      
      V = 983.3(7) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-62.000 - 9.000,284 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 1860 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 437 obs out of 438 (total:438,skipped:0) (99.77%)
    unit cell:
       6.5594(18)  7.967(2) 18.853(4)       
      89.73(2)    93.57(2)  89.99(2)  
      V = 983.3(5) 
    unit cell:
       6.5728(12)  7.956(4) 18.841(8)       
      90.0        93.55(2)  90.0      
      V = 983.3(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 437 obs out of 438 (total:438,skipped:0) (99.77%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003834   -0.000003    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003151   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.001331   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834   -0.000003    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003151   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.001331   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 437 obs out of 438 (total:438,skipped:0) (99.77%)
    unit cell:
       6.5594(11)  7.965(3) 18.857(4)       
      89.72(2)    93.55(2)  89.97(2)  
      V = 983.3(4) 
    unit cell:
       6.5732(12)  7.956(4) 18.840(8)       
      90.0        93.55(2)  90.0      
      V = 983.3(7) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=284, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=235, end=284,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_235.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_235.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 28 reflections under beam stop or inside a detector rejection region
 19 reflections due to failed background evaluation

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003834   -0.000003    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003151   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.001331   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834   -0.000003    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003151   -0.000006   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000001    0.001331   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 437 obs out of 438 (total:438,skipped:0) (99.77%)
    unit cell:
       6.5594(11)  7.965(3) 18.857(4)       
      89.72(2)    93.55(2)  89.97(2)  
      V = 983.3(4) 
    unit cell:
       6.5732(12)  7.956(4) 18.840(8)       
      90.0        93.55(2)  90.0      
      V = 983.3(7) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Discarded reflections of currently worked up meta piece:
 28 reflections under beam stop or inside a detector rejection region
 19 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.rrpprof
1534 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:38:41 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-62.000 - 9.000,284 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
7 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-47.0000 max=18911.0000
PROFFIT INFO: signal sum lp corr: min=-0.8932 max=75.2666
PROFFIT INFO: background sum: min=9.0000 max=1702.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=2178.0000
PROFFIT INFO: num of signal pixels: min=50 max=302
PROFFIT INFO: Inet: min=-246.9206 max=75266.6406
PROFFIT INFO: sig(Inet): min=46.4488 max=790.5729
PROFFIT INFO: Inet/sig(Inet): min=-2.47 max=130.19
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      168     329     524     669     804    1096    1319    1449    1511    1526    1527
Percent     11.0    21.5    34.3    43.8    52.7    71.8    86.4    94.9    99.0    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1534    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1534    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     75267-      7005           152         17414.05          39.56     100.00
      6835-      2500           152          4019.05          15.59     100.00
      2500-      1534           152          1973.50           9.43     100.00
      1533-       954           152          1198.23           6.21     100.00
       950-       591           152           765.46           4.65     100.00
       591-       376           152           478.06           3.15      51.97
       372-       227           152           293.66           2.22      10.53
       226-       110           152           163.58           1.35       1.97
       108-       -20           152            52.35           0.46       0.00
       -21-      -247           159           -71.57          -0.67       0.00
------------------------------------------------------------------------------------
     75267-      -247          1527          2616.26           8.16      56.19
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.76           152         12256.90          31.01       87.50
      1.75-      1.39           152          3375.54          11.99       80.92
      1.39-      1.21           152          2899.00           9.01       71.71
      1.21-      1.09           152          2745.70           8.02       64.47
      1.09-      1.02           152          1713.45           6.15       65.13
      1.02-      0.96           152          1094.91           4.86       55.92
      0.96-      0.91           152           707.94           3.14       37.50
      0.91-      0.87           152           707.51           3.61       44.08
      0.87-      0.83           152           411.83           2.09       26.97
      0.83-      0.80           159           353.99           1.95       28.93
------------------------------------------------------------------------------------
      7.33-      0.80          1527          2616.26           8.16       56.19
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat
Started at Thu Sep 19 12:38:41 2024
Sorting 1527 observations
215 unique observations with >     7.00 F2/sig(F2)
1527 observations in 1 runs
Run #  start #  end #  total #
    1       2     281     280
Total number of frames 280
Maximum number of 215 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1527 observations in 1 runs
Run #  start #  end #  total #
    1       1     140     140
Total number of frames 140
491 observations >     7.00 F2/sig(F2)
491 observations in 1 runs
Run #  start #  end #  total #
    1       1     140     140
Total number of frames 140
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 491 removed 64 = 427, unique = 189)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
427 observations in 1 runs
Run #  start #  end #  total #
    1       1     140     140
Total number of frames 140
Frame #18 of 140 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
189 unique data precomputed (should be 189)
189 unique data with 427 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 427 removed 0 = 427, unique = 189)
189 unique data precomputed (should be 189)
189 unique data with 427 observations
RMS deviation of equivalent data = 0.07431
Rint = 0.05595
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05380,  wR=   0.06989
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05205,  wR=   0.06836,  Acormin=0.930,  Acormax=1.023, Acor_av=0.982
 F test:    Probability=0.633, F=     1.046
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05187,  wR=   0.06809,  Acormin=0.927,  Acormax=1.022, Acor_av=0.982
 F test:    Probability=0.615, F=     1.039
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05174,  wR=   0.06795,  Acormin=0.919,  Acormax=1.047, Acor_av=0.982
 F test:    Probability=0.551, F=     1.017
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.05154,  wR=   0.06779,  Acormin=0.916,  Acormax=1.044, Acor_av=0.982
 F test:    Probability=0.533, F=     1.011
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04975,  wR=   0.06561,  Acormin=0.856,  Acormax=1.139, Acor_av=0.983
 F test:    Probability=0.643, F=     1.051
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.09106
There are 139 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 143 pars with 10296 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07431
Using Levenberg-Marquardt:    0.00010
New wR=   0.06307
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05595 with corrections    0.04865
Rint for all data:        0.09106 with corrections    0.08454
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06307
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06339
Using Levenberg-Marquardt:    0.10000
New wR=   0.06333
Using Levenberg-Marquardt:    1.00000
New wR=   0.06321
Using Levenberg-Marquardt:   10.00000
New wR=   0.06310
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05595 with corrections    0.04868
Rint for all data:        0.09106 with corrections    0.08457
Final wR=   0.06310
Final frame scales: Min=  0.7625 Max=  1.0885
Final absorption correction factors: Amin=  0.9722 Amax=  1.0160
PROFFIT INFO: Inet (after scale3 abspack): min=-256.4193 max=86534.4766
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=45.4289 max=890.5892

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/282
1527 reflections read from tmp file
49 reflections are rejected (10 as outliers, 39 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    590     10     67

Initial Chi^2=   2.13927
Cycle 1, Chi^2=   0.96060
Current error model SIG(F2)^2 =   2.51*(I_RAW + I_BACK)+(0.10213*<F2>)^2
Cycle 2, Chi^2=   0.99837
Current error model SIG(F2)^2 =   2.61*(I_RAW + I_BACK)+(0.07865*<F2>)^2
Cycle 3, Chi^2=   1.00017
Current error model SIG(F2)^2 =   2.73*(I_RAW + I_BACK)+(0.06634*<F2>)^2
Cycle 4, Chi^2=   1.00040
Current error model SIG(F2)^2 =   2.80*(I_RAW + I_BACK)+(0.05914*<F2>)^2
Cycle 5, Chi^2=   1.00036
Current error model SIG(F2)^2 =   2.84*(I_RAW + I_BACK)+(0.05486*<F2>)^2
Cycle 6, Chi^2=   1.00026
Current error model SIG(F2)^2 =   2.87*(I_RAW + I_BACK)+(0.05231*<F2>)^2
Cycle 7, Chi^2=   1.00017
Current error model SIG(F2)^2 =   2.89*(I_RAW + I_BACK)+(0.05078*<F2>)^2
Cycle 8, Chi^2=   1.00011
Current error model SIG(F2)^2 =   2.90*(I_RAW + I_BACK)+(0.04987*<F2>)^2
Cycle 9, Chi^2=   1.00007
Current error model SIG(F2)^2 =   2.90*(I_RAW + I_BACK)+(0.04932*<F2>)^2
Cycle 10, Chi^2=   1.00004
Current error model SIG(F2)^2 =   2.91*(I_RAW + I_BACK)+(0.04900*<F2>)^2
Final Chi^2=   1.00004
Final error model SIG(F2)^2 =   2.91*(I_RAW + I_BACK)+(0.04900*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     86534-      6909           152         17738.35          14.09     100.00
      6869-      2556           152          3985.92           8.09     100.00
      2532-      1554           152          1951.94           5.32     100.00
      1543-       950           152          1192.69           3.64      82.24
       941-       596           152           761.58           2.67      17.11
       593-       366           152           479.28           1.82       0.66
       365-       223           152           293.90           1.32       1.32
       222-       108           152           162.07           0.78       0.00
       107-       -20           152            52.38           0.26       0.00
       -20-      -256           159           -71.06          -0.32       0.00
------------------------------------------------------------------------------------
     86534-      -256          1527          2642.21           3.75      39.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.76           152         12695.01          10.56       82.89
      1.75-      1.39           152          3419.97           5.91       65.13
      1.39-      1.21           152          2855.03           4.62       51.97
      1.21-      1.09           152          2697.21           4.15       48.68
      1.09-      1.02           152          1661.36           3.39       48.68
      1.02-      0.96           152          1080.68           2.73       36.18
      0.96-      0.91           152           688.72           1.80       22.37
      0.91-      0.87           152           681.84           2.07       26.97
      0.87-      0.83           152           406.92           1.23       11.84
      0.83-      0.80           159           341.34           1.15        6.29
------------------------------------------------------------------------------------
      7.33-      0.80          1527          2642.21           3.75       39.95
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.76           152         12695.01          10.56       82.89
      7.33-      1.39           304          8057.49           8.23       74.01
      7.33-      1.21           456          6323.34           7.03       66.67
      7.33-      1.09           608          5416.80           6.31       62.17
      7.33-      1.02           760          4665.71           5.72       59.47
      7.33-      0.96           912          4068.21           5.23       55.59
      7.33-      0.91          1064          3585.43           4.74       50.85
      7.33-      0.87          1216          3222.48           4.40       47.86
      7.33-      0.83          1368          2909.64           4.05       43.86
      7.33-      0.80          1527          2642.21           3.75       39.95
------------------------------------------------------------------------------------
      7.33-      0.80          1527          2642.21           3.75       39.95
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:86534.477,used system gain:1.0)!

Without outlier rejection...
Rint      0.085; Rsigma      0.145:  data 1527  -> merged 708
With outlier rejection (microED)...
Rint      0.082; Rsigma      0.145:  data 1522  -> merged 708
Rejected total: 5, method 'ADD' 5, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.573, 7.956, 18.840), (alpha, beta, gamma) = (90.000, 93.545, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800953, 7.326874


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.86 -    1.79       70      108     2.11    64.81      148
   1.78 -    1.40       70      108     2.19    64.81      153
   1.39 -    1.22       68      108     2.18    62.96      148
   1.22 -    1.10       74      108     2.08    68.52      154
   1.09 -    1.02       76      108     2.24    70.37      170
   1.02 -    0.95       73      108     2.04    67.59      149
   0.95 -    0.91       70      108     2.24    64.81      157
   0.90 -    0.86       73      108     2.15    67.59      157
   0.86 -    0.83       65      108     2.09    60.19      136
   0.83 -    0.80       70      114     2.17    61.40      152
 ---------------------------------------------------------------
  18.86 -    0.80      709     1086     2.15    65.29     1524
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:38:41 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.559410   7.965294  18.856834  89.7208  93.5523  89.9709 

    1522 Reflections read from file exp_7298_auto.hkl

    1015 Reflections used for space-group determination (up to diffraction limit of 0.92A); mean (I/sigma) =   10.86


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    493    512    503      0    754    670    681   1015


N (int>3sigma) =      0    299    365    322      0    493    446    460    681


Mean intensity =    0.0   35.6   39.7   33.4    0.0   36.2   32.2   37.0   36.5


Mean int/sigma =    0.0   10.2   11.9   10.1    0.0   10.7   10.3   11.0   10.9

Lattice type: I chosen          Volume:       983.32

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000   -0.5000  0.5000 -0.5000

Unitcell:       6.559    7.965   10.550  111.90  104.79   90.03 

Niggli form:     a.a =    43.026      b.b =    63.446      c.c =   111.302
                 b.c =   -31.344      a.c =   -17.668      a.b =    -0.027 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.380    MONOCLINIC I-lattice R(int) = 0.076 [   542] Vol =    983.3
Cell:    6.559   7.965  18.857   89.72   93.55   89.97    Volume:       983.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.070 [   494] Vol =    491.7
Cell:    6.559   7.965  10.550  111.90  104.79   90.03    Volume:       491.66
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    493    512    503      0    754    670    681   1015


N (int>3sigma) =      0    299    365    322      0    493    446    460    681


Mean intensity =    0.0   35.6   39.7   33.4    0.0   36.2   32.2   37.0   36.5


Mean int/sigma =    0.0   10.2   11.9   10.1    0.0   10.7   10.3   11.0   10.9


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.069 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        44    52    22
 N I>3s   27     6    20
 <I>    72.5   1.4 112.6
 <I/s>  19.5   0.9  25.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.110       87        6.559 7.965 18.857  89.72 93.55 89.97
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.110       87        20.345 7.965 6.559  89.97 112.32 89.75
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.110       87        18.857 7.965 20.345  89.75 161.23 90.28
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.074      517        6.559 7.965 18.857  89.72 93.55 89.97
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.074      517        20.345 7.965 6.559  89.97 112.32 89.75
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.076      542        18.857 7.965 20.345  89.75 161.23 90.28

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7298_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559410   7.965294  18.856834  89.7208  93.5523  89.9709
ZERR   14.00   0.001090   0.002599   0.003628   0.0205   0.0197   0.0236
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5732 7.9557 18.8398 90.0000 93.5450 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 1527,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 280
Resolution range: ( 7.322 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     83980-     5308      177      175        78       2.2       16149.49      13.50    0.036    0.032    0.046
      5308-     2247      153      153        70       2.2        3370.49       7.38    0.109    0.099    0.149
      2247-     1342      152      151        70       2.2        1727.78       4.77    0.116    0.107    0.161
      1342-      913      156      154        70       2.2        1076.43       3.34    0.242    0.220    0.340
       913-      525      153      153        70       2.2         705.97       2.52    0.261    0.235    0.357
       525-      362      146      146        70       2.1         435.92       1.70    0.339    0.323    0.477
       362-      218      145      145        70       2.1         287.47       1.21    0.416    0.383    0.561
       218-      111      161      161        70       2.3         160.31       0.71    0.632    0.525    0.913
       111-       25      149      149        70       2.1          62.64       0.30    0.836    0.757    1.733
        25-     -203      135      135        70       1.9         -31.87      -0.13    0.775    0.743    0.000
-----------------------------------------------------------------------------------------------------------------
     83980-     -203     1527     1522       708       2.1        2636.46       3.73    0.082    0.074    0.109
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      146      146       69                2.1       13162.28     10.83     0.032    0.029    0.041    0.997
  1.77- 1.39      157      155       71                2.2        3315.68      5.75     0.076    0.072    0.110    0.979
  1.39- 1.22      149      148       68                2.2        2903.33      4.68     0.094    0.084    0.133    0.981
  1.22- 1.09      154      154       74                2.1        2336.83      3.93     0.110    0.102    0.156    0.983
  1.09- 1.02      171      170       76                2.2        1926.14      3.43     0.114    0.097    0.150    0.987
  1.02- 0.95      147      147       72                2.0        1078.61      2.78     0.193    0.183    0.265    0.931
  0.95- 0.90      158      157       70                2.2         597.13      1.70     0.246    0.210    0.348    0.938
  0.90- 0.86      159      159       74                2.1         629.69      1.90     0.258    0.225    0.379    0.850
  0.86- 0.83      134      134       64                2.1         417.09      1.28     0.315    0.290    0.459    0.814
  0.83- 0.80      152      152       70                2.2         340.42      1.14     0.294    0.253    0.416    0.860
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     1527     1522      708                2.1        2636.46      3.73     0.082    0.074    0.109    0.995
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      146      108       69    63.9        2.1       13162.28     15.97     0.032    0.029    0.041    0.997
  1.77- 1.39      155      108       71    65.7        2.2        3315.68      8.84     0.076    0.072    0.110    0.979
  1.39- 1.22      148      108       68    63.0        2.2        2903.33      7.32     0.094    0.084    0.133    0.981
  1.22- 1.09      154      108       74    68.5        2.1        2336.83      6.04     0.110    0.102    0.156    0.983
  1.09- 1.02      170      108       76    70.4        2.2        1926.14      5.44     0.114    0.097    0.150    0.987
  1.02- 0.95      147      108       72    66.7        2.0        1078.61      4.08     0.193    0.183    0.265    0.931
  0.95- 0.90      157      108       70    64.8        2.2         597.13      2.76     0.246    0.210    0.348    0.938
  0.90- 0.86      159      108       74    68.5        2.1         629.69      3.07     0.258    0.225    0.379    0.850
  0.86- 0.83      134      108       64    59.3        2.1         417.09      1.93     0.315    0.290    0.459    0.814
  0.83- 0.80      152      110       70    63.6        2.2         340.42      1.79     0.294    0.253    0.416    0.860
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     1522     1082      708    65.4        2.1        2636.46      5.71     0.082    0.074    0.109    0.995
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
      -0.001470    0.001357    0.001053   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000160   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001303    0.000802   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001470    0.001357    0.001053   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000160   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001303    0.000802   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5594(11)  7.965(3) 18.857(4)       
      89.72(2)    93.55(2)  89.97(2)  
      V = 983.3(4) 
    unit cell:
       6.5732(12)  7.956(4) 18.840(8)       
      90.0        93.55(2)  90.0      
      V = 983.3(7) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
***************************************************************************************

Run 1 Omega scan: (-62.000 - 9.000,284 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
7 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-47.0000 max=18911.0000
PROFFIT INFO: signal sum lp corr: min=-0.8932 max=75.2666
PROFFIT INFO: background sum: min=9.0000 max=1702.0000
PROFFIT INFO: background sum sig2: min=51.0000 max=2178.0000
PROFFIT INFO: num of signal pixels: min=50 max=302
PROFFIT INFO: Inet: min=-246.9206 max=75266.6406
PROFFIT INFO: sig(Inet): min=46.4488 max=790.5729
PROFFIT INFO: Inet/sig(Inet): min=-2.47 max=130.19
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      336     658    1048    1338    1608    2192    2638    2898    3022    3052    3054
Percent     11.0    21.5    34.3    43.8    52.7    71.8    86.4    94.9    99.0    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1534    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         1534    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     75267-      7005           152         17414.05          39.56     100.00
      6835-      2500           152          4019.05          15.59     100.00
      2500-      1534           152          1973.50           9.43     100.00
      1533-       954           152          1198.23           6.21     100.00
       950-       591           152           765.46           4.65     100.00
       591-       376           152           478.06           3.15      51.97
       372-       227           152           293.66           2.22      10.53
       226-       110           152           163.58           1.35       1.97
       108-       -20           152            52.35           0.46       0.00
       -21-      -247           159           -71.57          -0.67       0.00
------------------------------------------------------------------------------------
     75267-      -247          1527          2616.26           8.16      56.19
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.76           152         12256.90          31.01       87.50
      1.75-      1.39           152          3375.54          11.99       80.92
      1.39-      1.21           152          2899.00           9.01       71.71
      1.21-      1.09           152          2745.70           8.02       64.47
      1.09-      1.02           152          1713.45           6.15       65.13
      1.02-      0.96           152          1094.91           4.86       55.92
      0.96-      0.91           152           707.94           3.14       37.50
      0.91-      0.87           152           707.51           3.61       44.08
      0.87-      0.83           152           411.83           2.09       26.97
      0.83-      0.80           159           353.99           1.95       28.93
------------------------------------------------------------------------------------
      7.33-      0.80          1527          2616.26           8.16       56.19
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat
Started at Thu Sep 19 12:38:42 2024
Sorting 1527 observations
215 unique observations with >     7.00 F2/sig(F2)
1527 observations in 1 runs
Run #  start #  end #  total #
    1       2     281     280
Total number of frames 280
Maximum number of 215 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1527 observations in 1 runs
Run #  start #  end #  total #
    1       1     140     140
Total number of frames 140
491 observations >     7.00 F2/sig(F2)
491 observations in 1 runs
Run #  start #  end #  total #
    1       1     140     140
Total number of frames 140
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 491 removed 64 = 427, unique = 189)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
427 observations in 1 runs
Run #  start #  end #  total #
    1       1     140     140
Total number of frames 140
Frame #18 of 140 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
189 unique data precomputed (should be 189)
189 unique data with 427 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 427 removed 0 = 427, unique = 189)
189 unique data precomputed (should be 189)
189 unique data with 427 observations
RMS deviation of equivalent data = 0.07431
Rint = 0.05595
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05380,  wR=   0.06989
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05205,  wR=   0.06836,  Acormin=0.930,  Acormax=1.023, Acor_av=0.982
 F test:    Probability=0.633, F=     1.046
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05187,  wR=   0.06809,  Acormin=0.927,  Acormax=1.022, Acor_av=0.982
 F test:    Probability=0.615, F=     1.039
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05174,  wR=   0.06795,  Acormin=0.919,  Acormax=1.047, Acor_av=0.982
 F test:    Probability=0.551, F=     1.017
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.05154,  wR=   0.06779,  Acormin=0.916,  Acormax=1.044, Acor_av=0.982
 F test:    Probability=0.533, F=     1.011
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04975,  wR=   0.06561,  Acormin=0.856,  Acormax=1.139, Acor_av=0.983
 F test:    Probability=0.643, F=     1.051
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.09106
There are 139 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 143 pars with 10296 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07431
Using Levenberg-Marquardt:    0.00010
New wR=   0.06307
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05595 with corrections    0.04865
Rint for all data:        0.09106 with corrections    0.08454
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06307
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06339
Using Levenberg-Marquardt:    0.10000
New wR=   0.06333
Using Levenberg-Marquardt:    1.00000
New wR=   0.06321
Using Levenberg-Marquardt:   10.00000
New wR=   0.06310
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.05595 with corrections    0.04868
Rint for all data:        0.09106 with corrections    0.08457
Final wR=   0.06310
Final frame scales: Min=  0.7625 Max=  1.0885
Final absorption correction factors: Amin=  0.9722 Amax=  1.0160
PROFFIT INFO: Inet (after scale3 abspack): min=-256.4193 max=86534.4766
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=45.4289 max=890.5892

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/282
1527 reflections read from tmp file
49 reflections are rejected (10 as outliers, 39 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    590     10     67

Initial Chi^2=   2.13927
Cycle 1, Chi^2=   0.96060
Current error model SIG(F2)^2 =   2.51*(I_RAW + I_BACK)+(0.10213*<F2>)^2
Cycle 2, Chi^2=   0.99837
Current error model SIG(F2)^2 =   2.61*(I_RAW + I_BACK)+(0.07865*<F2>)^2
Cycle 3, Chi^2=   1.00017
Current error model SIG(F2)^2 =   2.73*(I_RAW + I_BACK)+(0.06634*<F2>)^2
Cycle 4, Chi^2=   1.00040
Current error model SIG(F2)^2 =   2.80*(I_RAW + I_BACK)+(0.05914*<F2>)^2
Cycle 5, Chi^2=   1.00036
Current error model SIG(F2)^2 =   2.84*(I_RAW + I_BACK)+(0.05486*<F2>)^2
Cycle 6, Chi^2=   1.00026
Current error model SIG(F2)^2 =   2.87*(I_RAW + I_BACK)+(0.05231*<F2>)^2
Cycle 7, Chi^2=   1.00017
Current error model SIG(F2)^2 =   2.89*(I_RAW + I_BACK)+(0.05078*<F2>)^2
Cycle 8, Chi^2=   1.00011
Current error model SIG(F2)^2 =   2.90*(I_RAW + I_BACK)+(0.04987*<F2>)^2
Cycle 9, Chi^2=   1.00007
Current error model SIG(F2)^2 =   2.90*(I_RAW + I_BACK)+(0.04932*<F2>)^2
Cycle 10, Chi^2=   1.00004
Current error model SIG(F2)^2 =   2.91*(I_RAW + I_BACK)+(0.04900*<F2>)^2
Final Chi^2=   1.00004
Final error model SIG(F2)^2 =   2.91*(I_RAW + I_BACK)+(0.04900*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     86534-      6909           152         17738.35          14.09     100.00
      6869-      2556           152          3985.92           8.09     100.00
      2532-      1554           152          1951.94           5.32     100.00
      1543-       950           152          1192.69           3.64      82.24
       941-       596           152           761.58           2.67      17.11
       593-       366           152           479.28           1.82       0.66
       365-       223           152           293.90           1.32       1.32
       222-       108           152           162.07           0.78       0.00
       107-       -20           152            52.38           0.26       0.00
       -20-      -256           159           -71.06          -0.32       0.00
------------------------------------------------------------------------------------
     86534-      -256          1527          2642.21           3.75      39.95
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.76           152         12695.01          10.56       82.89
      1.75-      1.39           152          3419.97           5.91       65.13
      1.39-      1.21           152          2855.03           4.62       51.97
      1.21-      1.09           152          2697.21           4.15       48.68
      1.09-      1.02           152          1661.36           3.39       48.68
      1.02-      0.96           152          1080.68           2.73       36.18
      0.96-      0.91           152           688.72           1.80       22.37
      0.91-      0.87           152           681.84           2.07       26.97
      0.87-      0.83           152           406.92           1.23       11.84
      0.83-      0.80           159           341.34           1.15        6.29
------------------------------------------------------------------------------------
      7.33-      0.80          1527          2642.21           3.75       39.95
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.76           152         12695.01          10.56       82.89
      7.33-      1.39           304          8057.49           8.23       74.01
      7.33-      1.21           456          6323.34           7.03       66.67
      7.33-      1.09           608          5416.80           6.31       62.17
      7.33-      1.02           760          4665.71           5.72       59.47
      7.33-      0.96           912          4068.21           5.23       55.59
      7.33-      0.91          1064          3585.43           4.74       50.85
      7.33-      0.87          1216          3222.48           4.40       47.86
      7.33-      0.83          1368          2909.64           4.05       43.86
      7.33-      0.80          1527          2642.21           3.75       39.95
------------------------------------------------------------------------------------
      7.33-      0.80          1527          2642.21           3.75       39.95
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:86534.477,used system gain:1.0)!

Without outlier rejection...
Rint      0.085; Rsigma      0.145:  data 1527  -> merged 708
With outlier rejection (microED)...
Rint      0.082; Rsigma      0.145:  data 1522  -> merged 708
Rejected total: 5, method 'ADD' 5, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.573, 7.956, 18.840), (alpha, beta, gamma) = (90.000, 93.545, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800953, 7.326874


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.86 -    1.79       70      108     2.11    64.81      148
   1.78 -    1.40       70      108     2.19    64.81      153
   1.39 -    1.22       68      108     2.18    62.96      148
   1.22 -    1.10       74      108     2.08    68.52      154
   1.09 -    1.02       76      108     2.24    70.37      170
   1.02 -    0.95       73      108     2.04    67.59      149
   0.95 -    0.91       70      108     2.24    64.81      157
   0.90 -    0.86       73      108     2.15    67.59      157
   0.86 -    0.83       65      108     2.09    60.19      136
   0.83 -    0.80       70      114     2.17    61.40      152
 ---------------------------------------------------------------
  18.86 -    0.80      709     1086     2.15    65.29     1524
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:38:41 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.559410   7.965294  18.856834  89.7208  93.5523  89.9709 

    1522 Reflections read from file exp_7298_auto.hkl

    1015 Reflections used for space-group determination (up to diffraction limit of 0.92A); mean (I/sigma) =   10.86


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    493    512    503      0    754    670    681   1015


N (int>3sigma) =      0    299    365    322      0    493    446    460    681


Mean intensity =    0.0   35.6   39.7   33.4    0.0   36.2   32.2   37.0   36.5


Mean int/sigma =    0.0   10.2   11.9   10.1    0.0   10.7   10.3   11.0   10.9

Lattice type: I chosen          Volume:       983.32

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
    1.0000  0.0000  0.0000    0.0000 -1.0000  0.0000   -0.5000  0.5000 -0.5000

Unitcell:       6.559    7.965   10.550  111.90  104.79   90.03 

Niggli form:     a.a =    43.026      b.b =    63.446      c.c =   111.302
                 b.c =   -31.344      a.c =   -17.668      a.b =    -0.027 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.380    MONOCLINIC I-lattice R(int) = 0.076 [   542] Vol =    983.3
Cell:    6.559   7.965  18.857   89.72   93.55   89.97    Volume:       983.32
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.070 [   494] Vol =    491.7
Cell:    6.559   7.965  10.550  111.90  104.79   90.03    Volume:       491.66
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    493    512    503      0    754    670    681   1015


N (int>3sigma) =      0    299    365    322      0    493    446    460    681


Mean intensity =    0.0   35.6   39.7   33.4    0.0   36.2   32.2   37.0   36.5


Mean int/sigma =    0.0   10.2   11.9   10.1    0.0   10.7   10.3   11.0   10.9


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.069 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        44    52    22
 N I>3s   27     6    20
 <I>    72.5   1.4 112.6
 <I/s>  19.5   0.9  25.1


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.110       87        6.559 7.965 18.857  89.72 93.55 89.97
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.110       87        20.345 7.965 6.559  89.97 112.32 89.75
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.110       87        18.857 7.965 20.345  89.75 161.23 90.28
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.074      517        6.559 7.965 18.857  89.72 93.55 89.97
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.074      517        20.345 7.965 6.559  89.97 112.32 89.75
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.076      542        18.857 7.965 20.345  89.75 161.23 90.28

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7298_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559410   7.965294  18.856834  89.7208  93.5523  89.9709
ZERR   14.00   0.001090   0.002599   0.003628   0.0205   0.0197   0.0236
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5732 7.9557 18.8398 90.0000 93.5450 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 1527,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 280
Resolution range: ( 7.322 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     83980-     5308      177      175        78       2.2       16149.49      13.50    0.036    0.032    0.046
      5308-     2247      153      153        70       2.2        3370.49       7.38    0.109    0.099    0.149
      2247-     1342      152      151        70       2.2        1727.78       4.77    0.116    0.107    0.161
      1342-      913      156      154        70       2.2        1076.43       3.34    0.242    0.220    0.340
       913-      525      153      153        70       2.2         705.97       2.52    0.261    0.235    0.357
       525-      362      146      146        70       2.1         435.92       1.70    0.339    0.323    0.477
       362-      218      145      145        70       2.1         287.47       1.21    0.416    0.383    0.561
       218-      111      161      161        70       2.3         160.31       0.71    0.632    0.525    0.913
       111-       25      149      149        70       2.1          62.64       0.30    0.836    0.757    1.733
        25-     -203      135      135        70       1.9         -31.87      -0.13    0.775    0.743    0.000
-----------------------------------------------------------------------------------------------------------------
     83980-     -203     1527     1522       708       2.1        2636.46       3.73    0.082    0.074    0.109
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      146      146       69                2.1       13162.28     10.83     0.032    0.029    0.041    0.997
  1.77- 1.39      157      155       71                2.2        3315.68      5.75     0.076    0.072    0.110    0.979
  1.39- 1.22      149      148       68                2.2        2903.33      4.68     0.094    0.084    0.133    0.981
  1.22- 1.09      154      154       74                2.1        2336.83      3.93     0.110    0.102    0.156    0.983
  1.09- 1.02      171      170       76                2.2        1926.14      3.43     0.114    0.097    0.150    0.987
  1.02- 0.95      147      147       72                2.0        1078.61      2.78     0.193    0.183    0.265    0.931
  0.95- 0.90      158      157       70                2.2         597.13      1.70     0.246    0.210    0.348    0.938
  0.90- 0.86      159      159       74                2.1         629.69      1.90     0.258    0.225    0.379    0.850
  0.86- 0.83      134      134       64                2.1         417.09      1.28     0.315    0.290    0.459    0.814
  0.83- 0.80      152      152       70                2.2         340.42      1.14     0.294    0.253    0.416    0.860
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     1527     1522      708                2.1        2636.46      3.73     0.082    0.074    0.109    0.995
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      146      108       69    63.9        2.1       13162.28     15.97     0.032    0.029    0.041    0.997
  1.77- 1.39      155      108       71    65.7        2.2        3315.68      8.84     0.076    0.072    0.110    0.979
  1.39- 1.22      148      108       68    63.0        2.2        2903.33      7.32     0.094    0.084    0.133    0.981
  1.22- 1.09      154      108       74    68.5        2.1        2336.83      6.04     0.110    0.102    0.156    0.983
  1.09- 1.02      170      108       76    70.4        2.2        1926.14      5.44     0.114    0.097    0.150    0.987
  1.02- 0.95      147      108       72    66.7        2.0        1078.61      4.08     0.193    0.183    0.265    0.931
  0.95- 0.90      157      108       70    64.8        2.2         597.13      2.76     0.246    0.210    0.348    0.938
  0.90- 0.86      159      108       74    68.5        2.1         629.69      3.07     0.258    0.225    0.379    0.850
  0.86- 0.83      134      108       64    59.3        2.1         417.09      1.93     0.315    0.290    0.459    0.814
  0.83- 0.80      152      110       70    63.6        2.2         340.42      1.79     0.294    0.253    0.416    0.860
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     1522     1082      708    65.4        2.1        2636.46      5.71     0.082    0.074    0.109    0.995
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7298/exp_7298_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 1522 reflections on 284 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3057 reflections on 22 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 2504 reflections on 22 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\temp\*.*)
AC6 unit cell: 6.55941 7.96529 18.85683 89.72077 93.55229 89.97092
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\exp_7298_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"

Process information (Thu Sep 19 12:39:06 2024)
ID: 16048; threads 60; handles 1561; mem 759120.00 (6108500.00)kB; time: 3d 0h 43m 11s

MEMORY INFO: Memory PF:12484.0, Ph:7393.0, V:5965.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:741.3,peak PF: 966.5, WS: 357.9, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 12:39:06 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298.run
AUTO INFO: Clearing peak tables (hunting=1000000 peaks,xyz=1000000 peaks)
MACHINE INFORMATION 
- GONIOMETER XtaLAB Synergy-ED 
   - ALPHA (DEG)   50.00000 BETA (DEG)    0.00000
   - WAVELENGTH USERSPECIFIED (ANG): A1    0.02510 A2    0.02510  B1    0.02510
   - POLARISATION FACTOR    0.50000
   - X-RAY BEAM ORIENTATION (DEG): X2    0.00000 X3    0.00000
   - BEAM PATH ABSORPTIONCOEFFICIENTS (MM-1): AIR    0.00000 BE    0.00000
   - SOFTWARE ZEROCORRECTION (DEG): OMEGA 0.00000 THETA 0.00000 KAPPA 0.00000 PHI 0.00000
   - MACHINE OFFSETS (STEPS): OMEGA          0 THETA          0 KAPPA          0 PHI          0
   - FOR 3DED/MICROED APPLICATION PARALLAX CORRECTION TURNED OFF
   - SI THICKNESS (MM):    0.32000 
   - DETECTOR ROTATION (DEG): X1    3.90000 X2    0.00000 X3    0.00000
   - DETECTOR DISTANCE (MM):  647.00000
   - DETECTOR ZERO (PIX, 1X1 BINNING): X  387.50000 Y  192.50000
   - DETECTOR BINNING (PIX): X:   1 Y:   1 (XW: 775, YW: 385)
   - FLAT FIELD CORRECTION FILE: NONE 
   - GEOMETRIC CORRECTION FILE : NONE 
   - GEOMETRIC CORRECTION STATUS: ALLOCATED:0, USED:0, GRIDX:0, GRIDY:0
   - GEOMETRIC CORRECTION GRID LOADED: NONE
   - PIXEL DETECTOR, BUT NO PIXEL DETECTOR CORRECTIONS DUE TO MICROED APPLICATION! PIXEL SIZE (MM): 0.10000
PROGRAM VERSION
   - PROGRAM RED 44.70a 64-bit (release 10-09-2024)
   - (X)PAR FILE NAME exp_7298\exp_7298.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:39:06 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1795 peaks in the peak location table
1795 peak locations are merged to 397 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 397 unindexed peaks to the CrysAlis peak table (397 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:39:09 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
234 peak differences on 262 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726742349!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 207(sub) 223(all), mI(41, 2)    6.56    7.99   18.87  89.72  93.54  90.04 pr:    493.22, r:     986.45
UM TTTSOLUTION  2:   2 207(sub) 221(all), mC(39, 2)   19.60    7.99   13.12  89.96 105.99  89.67 pr:    987.47, r:    1974.94
UM TTTSOLUTION  3:   3 200(sub) 217(all), mI(27, 2)   26.24    7.98   19.59  90.27 105.97  90.08 pr:   1973.56, r:    3947.13
UM TTTSOLUTION  4:   4 207(sub) 215(all), aP(31, 0)   10.34   14.59   21.19  73.20  82.39  75.81 pr:   2959.38, r:    2959.38
UM TTTSOLUTION  5:   5 201(sub) 213(all), mC(39, 2)   28.09    7.99   22.32  90.32  99.71  89.73 pr:   2469.95, r:    4939.91
UM TTTSOLUTION  6:   6 204(sub) 211(all), aP(31, 0)   10.61   14.59   23.90  78.32  82.53  73.21 pr:   3457.48, r:    3457.48
UM TTTSOLUTION  7:   7 207(sub) 208(all), aP(44, 0)   10.34   20.36   20.67 103.68 101.22 104.18 pr:   3948.02, r:    3948.02
Peak table: 234(sub) 234(all)
Best cell:   207 indexed, Niggli mI(41, 2):     6.56     7.99    18.87    89.72    93.54    90.04 prim:    493.22, red:     986.45
UM TTTSOLUTION  1:   8 207(sub) 223(all), mI(41, 2)    6.56    7.99   18.87  89.72  93.54  90.04 pr:    493.22, r:     986.45
UM TTTSOLUTION  2:   9 207(sub) 221(all), mC(39, 2)   19.60    7.99   13.12  89.96 105.99  89.67 pr:    987.47, r:    1974.94
UM TTTSOLUTION  3:  10 203(sub) 221(all), mI(27, 2)   19.68    7.99   18.87  90.32  93.55  89.93 pr:   1480.34, r:    2960.68
UM TTTSOLUTION  4:  11 200(sub) 217(all), mI(27, 2)   26.24    7.98   19.59  90.27 105.97  90.08 pr:   1973.56, r:    3947.13
UM TTTSOLUTION  5:  12 207(sub) 215(all), aP(31, 0)   10.34   14.59   21.19  73.20  82.39  75.81 pr:   2959.38, r:    2959.38
UM TTTSOLUTION  6:  13 201(sub) 213(all), mC(39, 2)   28.09    7.99   22.32  90.32  99.71  89.73 pr:   2469.95, r:    4939.91
UM TTTSOLUTION  7:  14 204(sub) 211(all), aP(31, 0)   10.61   14.59   23.90  78.32  82.53  73.21 pr:   3457.48, r:    3457.48
Peak table: 234(sub) 234(all)
Best cell:   207 indexed, Niggli mI(41, 2):     6.56     7.99    18.87    89.72    93.54    90.04 prim:    493.22, red:     986.45
UM TTTSOLUTION  1:  15 207(sub) 223(all), mI(41, 2)    6.56    7.99   18.87  89.72  93.54  90.04 pr:    493.22, r:     986.45
UM TTTSOLUTION  2:  16 207(sub) 221(all), mC(39, 2)   19.60    7.99   13.12  89.96 105.99  89.67 pr:    987.47, r:    1974.94
UM TTTSOLUTION  3:  17 203(sub) 221(all), mI(27, 2)   19.68    7.99   18.87  90.32  93.55  89.93 pr:   1480.34, r:    2960.68
UM TTTSOLUTION  4:  18 200(sub) 217(all), mI(27, 2)   26.24    7.98   19.59  90.27 105.97  90.08 pr:   1973.56, r:    3947.13
UM TTTSOLUTION  5:  19 207(sub) 215(all), aP(31, 0)   10.34   14.59   21.19  73.20  82.39  75.81 pr:   2959.38, r:    2959.38
UM TTTSOLUTION  6:  20 201(sub) 213(all), mC(39, 2)   28.09    7.99   22.32  90.32  99.71  89.73 pr:   2469.95, r:    4939.91
UM TTTSOLUTION  7:  21 204(sub) 211(all), aP(31, 0)   10.61   14.59   23.90  78.32  82.53  73.21 pr:   3457.48, r:    3457.48
Peak table: 234(sub) 234(all)
Best cell:   207 indexed, Niggli mI(41, 2):     6.56     7.99    18.87    89.72    93.54    90.04 prim:    493.22, red:     986.45
UM TTTSOLUTION  1:  22 207(sub) 223(all), mI(41, 2)    6.56    7.99   18.87  89.72  93.54  90.04 pr:    493.22, r:     986.45
UM TTTSOLUTION  2:  23 207(sub) 221(all), mC(39, 2)   19.60    7.99   13.12  89.96 105.99  89.67 pr:    987.47, r:    1974.94
UM TTTSOLUTION  3:  24 203(sub) 221(all), mI(27, 2)   19.68    7.99   18.87  90.32  93.55  89.93 pr:   1480.34, r:    2960.68
UM TTTSOLUTION  4:  25 200(sub) 217(all), mI(27, 2)   26.24    7.98   19.59  90.27 105.97  90.08 pr:   1973.56, r:    3947.13
UM TTTSOLUTION  5:  26 207(sub) 215(all), aP(31, 0)   10.34   14.59   21.19  73.20  82.39  75.81 pr:   2959.38, r:    2959.38
UM TTTSOLUTION  6:  27 201(sub) 213(all), mC(39, 2)   28.09    7.99   22.32  90.32  99.71  89.73 pr:   2469.95, r:    4939.91
UM TTTSOLUTION  7:  28 204(sub) 211(all), aP(31, 0)   10.61   14.59   23.90  78.32  82.53  73.21 pr:   3457.48, r:    3457.48
Peak table: 234(sub) 234(all)
Best cell:   207 indexed, Niggli mI(41, 2):     6.56     7.99    18.87    89.72    93.54    90.04 prim:    493.22, red:     986.45
Make subset: 0.00000
Make T-vectors: 0.01565
Make unit cell: 0.05986
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 223 obs out of 234 (total:234,skipped:0) (95.30%)
   UB - matrix:
       0.002523    0.002407   -0.002104   (  0.000000    0.000001    0.000000 )
       0.002372   -0.002362   -0.000321   (  0.000001    0.000001    0.000000 )
      -0.001960   -0.000494   -0.001606   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.561(4)  7.986(5) 10.560(5)       
      68.04(5)  75.19(4)  89.96(5)  
      V = 493.3(5) 
UB fit with 223 obs out of 234 (total:234,skipped:0) (95.30%)
   UB - matrix:
       0.002523    0.002406   -0.002104   (  0.000001    0.000002    0.000001 )
       0.002372   -0.002362   -0.000321   (  0.000002    0.000003    0.000002 )
      -0.001960   -0.000493   -0.001606   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.561(4)  7.986(5) 10.560(5)       
      68.04(5)  75.19(4)  89.96(5)  
      V = 493.3(5) 
UB fit with 223 obs out of 234 (total:234,skipped:0) (95.30%)
   UB - matrix:
       0.002523    0.002406   -0.002104   (  0.000001    0.000002    0.000001 )
       0.002372   -0.002362   -0.000321   (  0.000002    0.000003    0.000002 )
      -0.001960   -0.000493   -0.001606   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.561(4)  7.986(5) 10.560(5)       
      68.04(5)  75.19(4)  89.96(5)  
      V = 493.3(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 223 obs out of 234 (total:234,skipped:0) (95.30%)
   UB - matrix:
       0.002523    0.002406   -0.002104   (  0.000001    0.000002    0.000001 )
       0.002372   -0.002362   -0.000321   (  0.000002    0.000003    0.000002 )
      -0.001960   -0.000493   -0.001606   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.561(4)  7.986(5) 10.560(5)       
      68.04(5)  75.19(4)  89.96(5)  
      V = 493.3(5) 
   No constraint
   UB - matrix:
      -0.001471    0.001354    0.001052   (  0.000001    0.000001    0.000001 )
      -0.002212   -0.002523    0.000160   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001296    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001471    0.001354    0.001052   (  0.000001    0.000001    0.000001 )
      -0.002212   -0.002523    0.000160   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001296    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 223 obs out of 234 (total:234,skipped:0) (95.30%)
    unit cell:
       6.561(3)  7.986(4) 18.867(7)       
      89.71(4)  93.55(3)  90.04(4)  
      V = 986.6(8) 
    unit cell:
       6.5687(17)  7.967(4) 18.887(11)       
      90.0        93.40(3)  90.0       
      V = 986.6(8) 
   No constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 392 obs out of 397 (total:397,skipped:0) (98.74%)
    unit cell:
       6.562(3)  7.977(4) 18.868(8)       
      89.75(4)  93.56(4)  90.11(4)  
      V = 985.8(8) 
    unit cell:
       6.569(2)  7.960(6) 18.886(12)       
      90.0      93.40(3)  90.0       
      V = 986(1) 
   No constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 392 obs out of 397 (total:397,skipped:0) (98.74%)
    unit cell:
       6.562(3)  7.977(4) 18.868(8)       
      89.75(4)  93.56(4)  90.11(4)  
      V = 985.8(8) 
    unit cell:
       6.569(2)  7.960(6) 18.886(12)       
      90.0      93.40(3)  90.0       
      V = 986(1) 
   No constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 392 obs out of 397 (total:397,skipped:0) (98.74%)
    unit cell:
       6.562(3)  7.977(4) 18.868(8)       
      89.75(4)  93.56(4)  90.11(4)  
      V = 985.8(8) 
    unit cell:
       6.569(2)  7.960(6) 18.886(12)       
      90.0      93.40(3)  90.0       
      V = 986(1) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:39:09 2024)
*******************************************************************************************************

Bravais lattice type: I
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1795 peak locations are merged to 397 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 397 unindexed peaks to the CrysAlis peak table (397 with profile info)

   No constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 392 obs out of 397 (total:397,skipped:0) (98.74%)
    unit cell:
       6.562(3)  7.977(4) 18.868(8)       
      89.75(4)  93.56(4)  90.11(4)  
      V = 985.8(8) 
    unit cell:
       6.569(2)  7.960(6) 18.886(12)       
      90.0      93.40(3)  90.0       
      V = 986(1) 
AUTO INFO: Finished at Thu Sep 19 12:39:09 2024
UB fit with 392 obs out of 397 (total:397,skipped:0) (98.74%)
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002211   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001295    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.562(3)  7.977(4) 18.868(8)       
      89.75(4)  93.56(4)  90.11(4)  
      V = 985.8(8) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:39:10 2024)
ID: 16048; threads 60; handles 1561; mem 760904.00 (6108500.00)kB; time: 3d 0h 43m 14s

MEMORY INFO: Memory PF:12492.0, Ph:7395.0, V:5965.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:743.1,peak PF: 966.5, WS: 359.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12495.0, Ph:7395.0, V:5967.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:744.9,peak PF: 966.5, WS: 360.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 12:39:10 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000002    0.000001 )
      6.55959 (    0.00332 )     7.97310 (    0.00359 )    18.84628 (    0.00816 )
     89.87373 (    0.03577 )    93.57616 (    0.03848 )    90.09652 (    0.03913 )
  V =       983.74
Selected cell (from UM rr/UM ttt/UM f):
41     6.5596     7.9731    18.8463    89.8737    93.5762    90.0965         mI
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 6.55959 7.97310 18.84628 89.87373 93.57616 90.09652
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\expinfo\exp_7298_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
AutoChem attempted
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:39:10 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001469    0.001358    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002214   -0.002527    0.000158   (  0.000001    0.000002    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(3)  7.973(4) 18.846(8)       
      89.87(4)  93.58(4)  90.10(4)  
      V = 983.7(8) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=375, end=424,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_375.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.rpb
PROFFITPEAK info: 1749 peaks in the peak location table
UB fit with 383 obs out of 398 (total:398,skipped:0) (96.23%)
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001294    0.000803   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(3)  7.978(4) 18.866(8)       
      89.74(4)  93.58(4)  90.12(4)  
      V = 985.5(8) 
UB fit with 383 obs out of 398 (total:398,skipped:0) (96.23%)
   UB - matrix:
      -0.001472    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000159   (  0.000001    0.000002    0.000001 )
       0.002763   -0.001294    0.000803   (  0.000002    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.560(3)  7.978(4) 18.866(8)       
      89.74(4)  93.58(4)  90.12(4)  
      V = 985.5(8) 
OTKP changes: 250 1 1 1 
OTKP changes: 250 1 1 1 
OTKP changes: 250 1 1 1 
OTKP changes: 251 1 1 1 
   No constraint
   UB - matrix:
      -0.001473    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000160   (  0.000001    0.000001    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001473    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000160   (  0.000001    0.000001    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 384 obs out of 398 (total:398,skipped:0) (96.48%)
    unit cell:
       6.559(2)  7.977(3) 18.871(5)       
      89.71(3)  93.57(2)  90.08(3)  
      V = 985.4(6) 
    unit cell:
       6.5669(13)  7.959(3) 18.886(7)       
      90.0        93.41(2)  90.0      
      V = 985.4(6) 
UB fit with 384 obs out of 398 (total:398,skipped:0) (96.48%)
   UB - matrix:
      -0.001473    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000160   (  0.000001    0.000001    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.559(2)  7.977(3) 18.871(5)       
      89.71(3)  93.57(2)  90.08(3)  
      V = 985.4(6) 
OTKP changes: 251 1 1 1 
OTKP changes: 251 1 1 1 
OTKP changes: 251 1 1 1 
OTKP changes: 251 1 1 1 
OTKP changes: 251 1 1 1 
   No constraint
   UB - matrix:
      -0.001473    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000160   (  0.000001    0.000001    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001473    0.001354    0.001052   (  0.000001    0.000001    0.000000 )
      -0.002212   -0.002528    0.000160   (  0.000001    0.000001    0.000001 )
       0.002764   -0.001296    0.000803   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 384 obs out of 398 (total:398,skipped:0) (96.48%)
    unit cell:
       6.559(2)  7.977(3) 18.871(5)       
      89.71(3)  93.57(2)  90.08(3)  
      V = 985.4(6) 
    unit cell:
       6.5669(13)  7.959(3) 18.886(7)       
      90.0        93.41(2)  90.0      
      V = 985.4(6) 
398 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_1"
Run 1 Omega scan: (-62.000 - 44.000,424 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 5145 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 384 obs out of 398 (total:398,skipped:0) (96.48%)
    unit cell:
       6.559(2)  7.977(3) 18.871(5)       
      89.71(3)  93.57(2)  90.08(3)  
      V = 985.4(6) 
    unit cell:
       6.5669(13)  7.959(3) 18.886(7)       
      90.0        93.41(2)  90.0      
      V = 985.4(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 384 obs out of 398 (total:398,skipped:0) (96.48%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=375, end=424,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_375.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.rpb
62 of 641 peaks identified as outliers and rejected
579 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
579 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
579 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.34- 2.47  |        58    |    0.035 ( 0.003)   |    0.035 ( 0.003)   |    1.011 ( 0.248)   |
  2.47- 1.92  |        58    |    0.037 ( 0.005)   |    0.036 ( 0.003)   |    0.908 ( 0.250)   |
  1.92- 1.61  |        58    |    0.037 ( 0.003)   |    0.038 ( 0.006)   |    0.803 ( 0.262)   |
  1.61- 1.45  |        58    |    0.038 ( 0.012)   |    0.037 ( 0.008)   |    0.776 ( 0.315)   |
  1.44- 1.30  |        58    |    0.037 ( 0.005)   |    0.037 ( 0.007)   |    0.753 ( 0.291)   |
  1.30- 1.18  |        58    |    0.038 ( 0.007)   |    0.035 ( 0.006)   |    0.808 ( 0.256)   |
  1.18- 1.08  |        58    |    0.040 ( 0.008)   |    0.036 ( 0.005)   |    0.789 ( 0.279)   |
  1.08- 0.97  |        58    |    0.038 ( 0.007)   |    0.035 ( 0.010)   |    0.828 ( 0.391)   |
  0.96- 0.89  |        58    |    0.039 ( 0.013)   |    0.037 ( 0.011)   |    0.736 ( 0.344)   |
  0.89- 0.80  |        57    |    0.044 ( 0.019)   |    0.039 ( 0.013)   |    0.793 ( 0.329)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.34- 0.80  |       579    |    0.039 ( 0.010)   |    0.037 ( 0.008)   |    0.821 ( 0.310)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
UB fit with 579 obs out of 579 (total:579,skipped:0) (100.00%)
   UB - matrix:
      -0.001472    0.001356    0.001051   (  0.000000    0.000001    0.000000 )
      -0.002209   -0.002530    0.000161   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001297    0.000804   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5606(14)  7.9700(18) 18.868(3)        
      89.675(17)  93.597(16)  90.047(18) 
      V = 984.6(3) 
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
   No constraint
   UB - matrix:
      -0.001472    0.001356    0.001051   (  0.000000    0.000001    0.000000 )
      -0.002209   -0.002530    0.000161   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001297    0.000804   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001356    0.001051   (  0.000000    0.000001    0.000000 )
      -0.002209   -0.002530    0.000161   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001297    0.000804   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 579 obs out of 579 (total:579,skipped:0) (100.00%)
    unit cell:
       6.5606(14)  7.9700(18) 18.868(3)        
      89.675(17)  93.597(16)  90.047(18) 
      V = 984.6(3) 
    unit cell:
       6.5723(13)  7.957(3) 18.862(7)       
      90.0        93.45(2)  90.0      
      V = 984.6(6) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-62.000 - 44.000,424 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 5144 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 579 obs out of 579 (total:579,skipped:0) (100.00%)
    unit cell:
       6.5606(14)  7.9700(18) 18.868(3)        
      89.675(17)  93.597(16)  90.047(18) 
      V = 984.6(3) 
    unit cell:
       6.5723(13)  7.957(3) 18.862(7)       
      90.0        93.45(2)  90.0      
      V = 984.6(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 579 obs out of 579 (total:579,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=375, end=424,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_375.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.rpb
57 of 644 peaks identified as outliers and rejected
587 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
587 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1.tabbin file
587 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.36- 2.47  |        59    |    0.035 ( 0.003)   |    0.035 ( 0.004)   |    1.004 ( 0.251)   |
  2.47- 1.92  |        59    |    0.037 ( 0.005)   |    0.036 ( 0.003)   |    0.910 ( 0.244)   |
  1.92- 1.61  |        59    |    0.038 ( 0.004)   |    0.038 ( 0.007)   |    0.788 ( 0.256)   |
  1.61- 1.45  |        59    |    0.036 ( 0.005)   |    0.037 ( 0.008)   |    0.766 ( 0.278)   |
  1.44- 1.29  |        59    |    0.037 ( 0.005)   |    0.036 ( 0.005)   |    0.755 ( 0.287)   |
  1.29- 1.18  |        59    |    0.038 ( 0.007)   |    0.035 ( 0.007)   |    0.818 ( 0.260)   |
  1.18- 1.08  |        59    |    0.040 ( 0.009)   |    0.035 ( 0.009)   |    0.792 ( 0.301)   |
  1.07- 0.96  |        59    |    0.038 ( 0.008)   |    0.036 ( 0.010)   |    0.860 ( 0.388)   |
  0.96- 0.89  |        59    |    0.039 ( 0.011)   |    0.036 ( 0.009)   |    0.675 ( 0.304)   |
  0.89- 0.80  |        56    |    0.046 ( 0.022)   |    0.039 ( 0.015)   |    0.799 ( 0.335)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.36- 0.80  |       587    |    0.038 ( 0.010)   |    0.036 ( 0.008)   |    0.817 ( 0.306)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        59    |    0.035 ( 0.003)   |    0.035 ( 0.004)   |    1.012 ( 0.249)   |
  0.6- 0.7  |        59    |    0.038 ( 0.005)   |    0.036 ( 0.003)   |    0.901 ( 0.244)   |
  0.8- 0.9  |        59    |    0.038 ( 0.004)   |    0.038 ( 0.006)   |    0.807 ( 0.249)   |
  0.9- 1.0  |        59    |    0.036 ( 0.005)   |    0.037 ( 0.008)   |    0.740 ( 0.281)   |
  1.0- 1.1  |        59    |    0.038 ( 0.005)   |    0.036 ( 0.005)   |    0.770 ( 0.291)   |
  1.1- 1.2  |        59    |    0.037 ( 0.007)   |    0.035 ( 0.007)   |    0.825 ( 0.244)   |
  1.2- 1.3  |        59    |    0.040 ( 0.009)   |    0.036 ( 0.009)   |    0.792 ( 0.299)   |
  1.3- 1.5  |        59    |    0.039 ( 0.007)   |    0.036 ( 0.010)   |    0.832 ( 0.388)   |
  1.5- 1.6  |        59    |    0.038 ( 0.012)   |    0.037 ( 0.012)   |    0.676 ( 0.330)   |
  1.6- 1.8  |        56    |    0.047 ( 0.022)   |    0.038 ( 0.013)   |    0.813 ( 0.324)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       587    |    0.038 ( 0.010)   |    0.036 ( 0.008)   |    0.817 ( 0.306)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1452 b=0.84
 e2 dimension: a=0.0262 b=0.97
 e3 dimension: a=-0.1807 b=1.20

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       266 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     10892 lp-corr:        81
Maximum peak integral for reflections I/sig<=  10000 - raw:     16975 lp-corr:        81
PROFFITPEAK - Finished at Thu Sep 19 12:39:15 2024
PROFFITMAIN - Started at Thu Sep 19 12:39:15 2024
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
OTKP changes: 579 1 1 1 
   No constraint
   UB - matrix:
      -0.001472    0.001356    0.001051   (  0.000000    0.000001    0.000000 )
      -0.002209   -0.002529    0.000161   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001297    0.000804   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001472    0.001356    0.001051   (  0.000000    0.000001    0.000000 )
      -0.002209   -0.002529    0.000161   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001297    0.000804   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 586 obs out of 587 (total:587,skipped:0) (99.83%)
    unit cell:
       6.5601(14)  7.9707(18) 18.867(3)        
      89.657(17)  93.594(16)  90.049(18) 
      V = 984.6(4) 
    unit cell:
       6.5720(13)  7.957(3) 18.860(8)       
      90.0        93.43(2)  90.0      
      V = 984.6(6) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-62.000 - 44.000,424 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 5264 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 586 obs out of 587 (total:587,skipped:0) (99.83%)
    unit cell:
       6.5601(14)  7.9707(18) 18.867(3)        
      89.657(17)  93.594(16)  90.049(18) 
      V = 984.6(4) 
    unit cell:
       6.5720(13)  7.957(3) 18.860(8)       
      90.0        93.43(2)  90.0      
      V = 984.6(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 586 obs out of 587 (total:587,skipped:0) (99.83%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003834    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003150   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003150   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 586 obs out of 587 (total:587,skipped:0) (99.83%)
    unit cell:
       6.5599(10)  7.969(2)  18.869(3)        
      89.651(17)  93.581(15) 90.033(17) 
      V = 984.5(3) 
    unit cell:
       6.5719(13)  7.957(3) 18.859(8)       
      90.0        93.43(2)  90.0      
      V = 984.5(6) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=424, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=375, end=424,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_backsig_1_375.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_back_1_375.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 67 reflections under beam stop or inside a detector rejection region
 106 reflections due to failed background evaluation

*** 3D integration ended - run 1 ***

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003834    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003150   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834    0.000001    0.000083   (  0.000001    0.000001    0.000000 )
      -0.000001    0.003150   -0.000008   (  0.000001    0.000001    0.000000 )
      -0.000001   -0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 586 obs out of 587 (total:587,skipped:0) (99.83%)
    unit cell:
       6.5599(10)  7.969(2)  18.869(3)        
      89.651(17)  93.581(15) 90.033(17) 
      V = 984.5(3) 
    unit cell:
       6.5719(13)  7.957(3) 18.859(8)       
      90.0        93.43(2)  90.0      
      V = 984.5(6) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
Discarded reflections of currently worked up meta piece:
 67 reflections under beam stop or inside a detector rejection region
 106 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\tmp\exp_7298_1.rrpprof
4572 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:39:19 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-62.000 - 44.000,424 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
42 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-124.0000 max=18911.0000
PROFFIT INFO: signal sum lp corr: min=-1.0414 max=74.9990
PROFFIT INFO: background sum: min=9.0000 max=2545.0000
PROFFIT INFO: background sum sig2: min=50.0000 max=2328.0000
PROFFIT INFO: num of signal pixels: min=49 max=307
PROFFIT INFO: Inet: min=-333.6958 max=74998.9844
PROFFIT INFO: sig(Inet): min=10.4392 max=784.9805
PROFFIT INFO: Inet/sig(Inet): min=-2.91 max=129.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1410    2469    3078    3377    3571    3975    4260    4428    4507    4526    4528
Percent     31.1    54.5    68.0    74.6    78.9    87.8    94.1    97.8    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4572    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4572    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     74999-      2032           452          9167.02          24.80     100.00
      2032-       743           452          1283.83           6.95     100.00
       743-       324           452           492.79           3.18      51.99
       323-       174           452           238.62           1.76       2.43
       174-        97           452           131.85           1.07       0.22
        97-        43           452            69.08           0.60       0.00
        43-       -15           452            21.28           0.20       0.00
       -15-       -47           452           -28.36          -0.28       0.00
       -47-       -93           452           -67.39          -0.68       0.00
       -93-      -334           460          -142.66          -1.29       0.00
------------------------------------------------------------------------------------
     74999-      -334          4528          1114.38           3.62      25.42
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.96-      1.74           452          5164.99          13.41       41.15
      1.74-      1.38           452          1584.08           5.71       37.83
      1.38-      1.22           452          1190.48           4.02       33.41
      1.21-      1.10           452          1027.21           3.50       31.64
      1.10-      1.02           452           808.70           2.81       28.10
      1.02-      0.96           452           417.86           1.89       22.35
      0.96-      0.91           452           289.15           1.46       15.93
      0.91-      0.87           452           343.55           1.72       21.68
      0.87-      0.84           452           182.99           0.92       11.50
      0.84-      0.80           460           151.85           0.82       10.87
------------------------------------------------------------------------------------
      7.96-      0.80          4528          1114.38           3.62       25.42
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat
Started at Thu Sep 19 12:39:19 2024
Sorting 4528 observations
258 unique observations with >     7.00 F2/sig(F2)
4528 observations in 1 runs
Run #  start #  end #  total #
    1       1     422     422
Total number of frames 422
Maximum number of 258 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
4528 observations in 1 runs
Run #  start #  end #  total #
    1       0     211     212
Total number of frames 212
626 observations >     7.00 F2/sig(F2)
626 observations in 1 runs
Run #  start #  end #  total #
    1       1     206     206
Total number of frames 206
Frame #18 of 206 skipped from refinement
Frame #164 of 206 skipped from refinement
Frame #175 of 206 skipped from refinement
Frame #183 of 206 skipped from refinement
Frame #194 of 206 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 626 removed 64 = 562, unique = 230)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
562 observations in 1 runs
Run #  start #  end #  total #
    1       1     206     206
Total number of frames 206
Frame #18 of 206 skipped from refinement
Frame #164 of 206 skipped from refinement
Frame #175 of 206 skipped from refinement
Frame #183 of 206 skipped from refinement
Frame #194 of 206 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
230 unique data precomputed (should be 230)
230 unique data with 562 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 562 removed 0 = 562, unique = 230)
230 unique data precomputed (should be 230)
230 unique data with 562 observations
RMS deviation of equivalent data = 0.07823
Rint = 0.06031
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.06031,  wR=   0.09619
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05852,  wR=   0.09319,  Acormin=0.923,  Acormax=1.007, Acor_av=0.971
 F test:    Probability=0.658, F=     1.046
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05864,  wR=   0.09295,  Acormin=0.912,  Acormax=1.007, Acor_av=0.971
 F test:    Probability=0.612, F=     1.032
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05614,  wR=   0.08984,  Acormin=0.895,  Acormax=1.038, Acor_av=0.972
 F test:    Probability=0.816, F=     1.105
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.05630,  wR=   0.08983,  Acormin=0.884,  Acormax=1.040, Acor_av=0.972
 F test:    Probability=0.777, F=     1.089
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.05388,  wR=   0.08436,  Acormin=0.803,  Acormax=1.111, Acor_av=0.974
 F test:    Probability=0.910, F=     1.162
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.12954
There are 201 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 205 pars with 21115 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07823
Using Levenberg-Marquardt:    0.00010
New wR=   0.06611
There are 7 clusters with unrefined scales (size 1-5)
Rint for refined data:    0.06031 with corrections    0.05188
Rint for all data:        0.12954 with corrections    0.12186
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06611
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06631
Using Levenberg-Marquardt:    0.10000
New wR=   0.06624
Using Levenberg-Marquardt:    1.00000
New wR=   0.06617
There are 7 clusters with unrefined scales (size 1-5)
Rint for refined data:    0.06031 with corrections    0.05194
Rint for all data:        0.12954 with corrections    0.12190
Final wR=   0.06617
Final frame scales: Min=  0.8133 Max=  1.1036
Final absorption correction factors: Amin=  0.9849 Amax=  1.0127
PROFFIT INFO: Inet (after scale3 abspack): min=-321.8162 max=87123.7734
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=9.5142 max=898.4556

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/423
4528 reflections read from tmp file
77 reflections are rejected (13 as outliers, 64 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0   1323     63    404

Initial Chi^2=   1.46819
Cycle 1, Chi^2=   0.96242
Current error model SIG(F2)^2 =   1.42*(I_RAW + I_BACK)+(0.13496*<F2>)^2
Cycle 2, Chi^2=   0.99594
Current error model SIG(F2)^2 =   1.33*(I_RAW + I_BACK)+(0.14455*<F2>)^2
Cycle 3, Chi^2=   0.99758
Current error model SIG(F2)^2 =   1.30*(I_RAW + I_BACK)+(0.15393*<F2>)^2
Cycle 4, Chi^2=   0.99831
Current error model SIG(F2)^2 =   1.27*(I_RAW + I_BACK)+(0.16114*<F2>)^2
Cycle 5, Chi^2=   0.99880
Current error model SIG(F2)^2 =   1.25*(I_RAW + I_BACK)+(0.16654*<F2>)^2
Cycle 6, Chi^2=   0.99915
Current error model SIG(F2)^2 =   1.24*(I_RAW + I_BACK)+(0.17051*<F2>)^2
Cycle 7, Chi^2=   0.99940
Current error model SIG(F2)^2 =   1.23*(I_RAW + I_BACK)+(0.17339*<F2>)^2
Cycle 8, Chi^2=   0.99958
Current error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.17546*<F2>)^2
Cycle 9, Chi^2=   0.99970
Current error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.17693*<F2>)^2
Cycle 10, Chi^2=   0.99979
Current error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.17798*<F2>)^2
Final Chi^2=   0.99979
Final error model SIG(F2)^2 =   1.22*(I_RAW + I_BACK)+(0.17798*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     87124-      2078           452          9335.43           5.38     100.00
      2068-       753           452          1279.62           4.16      95.13
       751-       322           452           494.20           2.54      17.92
       321-       172           452           237.97           1.53       0.88
       172-        97           452           130.72           0.95       0.22
        96-        43           452            68.95           0.54       0.00
        43-       -15           452            21.04           0.17       0.00
       -15-       -47           452           -28.39          -0.23       0.00
       -47-       -92           452           -67.38          -0.51       0.00
       -92-      -322           460          -141.39          -0.91       0.00
------------------------------------------------------------------------------------
     87124-      -322          4528          1130.82           1.36      21.38
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.96-      1.74           452          5323.22           2.17       40.27
      1.74-      1.38           452          1610.55           1.93       32.96
      1.38-      1.22           452          1188.19           1.69       28.98
      1.21-      1.10           452          1024.21           1.63       27.21
      1.10-      1.02           452           801.89           1.43       23.89
      1.02-      0.96           452           418.68           1.17       16.81
      0.96-      0.91           452           288.80           1.00       13.05
      0.91-      0.87           452           337.87           1.16       15.93
      0.87-      0.84           452           183.28           0.75        7.30
      0.84-      0.80           460           148.93           0.69        7.61
------------------------------------------------------------------------------------
      7.96-      0.80          4528          1130.82           1.36       21.38
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.96-      1.74           452          5323.22           2.17       40.27
      7.96-      1.38           904          3466.89           2.05       36.62
      7.96-      1.22          1356          2707.32           1.93       34.07
      7.96-      1.10          1808          2286.54           1.85       32.36
      7.96-      1.02          2260          1989.61           1.77       30.66
      7.96-      0.96          2712          1727.79           1.67       28.36
      7.96-      0.91          3164          1522.22           1.57       26.17
      7.96-      0.87          3616          1374.18           1.52       24.89
      7.96-      0.84          4068          1241.85           1.44       22.94
      7.96-      0.80          4528          1130.82           1.36       21.38
------------------------------------------------------------------------------------
      7.96-      0.80          4528          1130.82           1.36       21.38
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:87123.773,used system gain:1.0)!

Without outlier rejection...
Rint      0.127; Rsigma      0.271:  data 4528  -> merged 1855
With outlier rejection (microED)...
Rint      0.119; Rsigma      0.272:  data 4505  -> merged 1855
Rejected total: 23, method 'ADD' 23, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.572, 7.957, 18.859), (alpha, beta, gamma) = (90.000, 93.429, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801091, 7.957377


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.87 -    1.79      177      216     2.38    81.94      422
   1.78 -    1.40      187      216     2.43    86.57      454
   1.40 -    1.22      183      216     2.52    84.72      461
   1.22 -    1.10      187      216     2.45    86.57      459
   1.10 -    1.01      189      216     2.50    87.50      472
   1.01 -    0.95      187      216     2.45    86.57      459
   0.95 -    0.91      189      216     2.48    87.50      469
   0.91 -    0.87      189      216     2.49    87.50      471
   0.87 -    0.83      185      216     2.31    85.65      427
   0.83 -    0.80      182      224     2.26    81.25      411
 ---------------------------------------------------------------
  18.87 -    0.80     1855     2168     2.43    85.56     4505
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:39:19 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.559883   7.969308  18.869088  89.6513  93.5808  90.0334 

    4505 Reflections read from file exp_7298_auto.hkl

     733 Reflections used for space-group determination (up to diffraction limit of 1.49A); mean (I/sigma) =   10.49


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    368    367    367    376    551    491    487    733


N (int>3sigma) =      0    136    165    139      0    220    195    193    294


Mean intensity =    0.0   36.8   41.9   34.0   -0.0   37.5   33.2   41.4   37.7


Mean int/sigma =    0.0    9.7   11.8    9.5   -0.1   10.4   10.1   10.9   10.5

Lattice type: I chosen          Volume:       984.49

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000  1.0000  0.0000   -0.5000  0.5000 -0.5000

Unitcell:       6.560    7.969   10.552   68.14   75.21   89.97 

Niggli form:     a.a =    43.032      b.b =    63.510      c.c =   111.338
                 b.c =    31.313      a.c =    17.666      a.b =     0.030 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.443    MONOCLINIC I-lattice R(int) = 0.062 [   431] Vol =    984.5
Cell:    6.560   7.969  18.869   89.65   93.58   90.03    Volume:       984.49
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.045 [   176] Vol =    492.2
Cell:    6.560   7.969  10.552   68.14   75.21   89.97    Volume:       492.24
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    368    367    367    376    551    491    487    733


N (int>3sigma) =      0    136    165    139      0    220    195    193    294


Mean intensity =    0.0   36.8   41.9   34.0   -0.0   37.5   33.2   41.4   37.7


Mean int/sigma =    0.0    9.7   11.8    9.5   -0.1   10.4   10.1   10.9   10.5


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.873 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        28    24    14
 N I>3s   23     2    14
 <I>   135.7   1.8 153.0
 <I/s>  34.3   1.2  33.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.074       59        6.560 7.969 18.869  89.65 93.58 90.03
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.074       59        20.360 7.969 6.560  90.03 112.34 89.67
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.074       59        18.869 7.969 20.360  89.67 161.24 90.35
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.051      195        6.560 7.969 18.869  89.65 93.58 90.03
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.051      195        20.360 7.969 6.560  90.03 112.34 89.67
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.052      207        18.869 7.969 20.360  89.67 161.24 90.35

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7298_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559883   7.969308  18.869088  89.6513  93.5808  90.0334
ZERR   14.00   0.000997   0.002063   0.003254   0.0174   0.0152   0.0172
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5719 7.9574 18.8593 90.0000 93.4286 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 4528,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 422
Resolution range: ( 7.969 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     84565-     2035      456      456       190       2.4        9243.69       5.25    0.051    0.044    0.065
      2035-      731      451      447       185       2.4        1241.14       4.00    0.196    0.166    0.268
       731-      305      444      438       185       2.4         474.00       2.42    0.307    0.262    0.419
       305-      145      442      435       185       2.4         203.86       1.28    0.515    0.444    0.738
       145-       84      439      436       185       2.4         108.64       0.73    0.719    0.612    1.166
        84-       44      484      484       185       2.6          61.73       0.45    0.852    0.660    1.678
        44-       12      481      481       185       2.6          26.61       0.20    0.966    0.743    3.659
        12-      -19      494      494       185       2.7          -3.78      -0.02    0.994    0.779    0.000
       -19-      -59      441      439       185       2.4         -37.99      -0.28    0.822    0.675    0.000
       -59-     -237      396      395       185       2.1         -95.84      -0.62    0.491    0.430    0.000
-----------------------------------------------------------------------------------------------------------------
     84565-     -237     4528     4505      1855       2.4        1132.04       1.34    0.119    0.099    0.156
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.96- 1.78      423      422      177                2.4        5662.43      2.19     0.043    0.037    0.053    0.998
  1.78- 1.40      458      454      187                2.4        1558.58      1.91     0.104    0.088    0.154    0.985
  1.40- 1.22      465      461      183                2.5        1224.59      1.68     0.135    0.110    0.188    0.984
  1.22- 1.10      459      459      187                2.5        1008.07      1.60     0.153    0.128    0.208    0.985
  1.10- 1.01      477      472      189                2.5         828.73      1.45     0.176    0.139    0.228    0.986
  1.01- 0.95      461      459      187                2.5         401.12      1.16     0.279    0.238    0.378    0.939
  0.95- 0.91      473      469      189                2.5         274.52      0.94     0.309    0.255    0.496    0.937
  0.91- 0.87      474      471      189                2.5         266.66      0.99     0.354    0.286    0.571    0.843
  0.87- 0.83      427      427      185                2.3         192.20      0.78     0.397    0.346    0.631    0.834
  0.83- 0.80      411      411      182                2.3         155.19      0.71     0.419    0.353    0.711    0.819
--------------------------------------------------------------------------------------------------------------------------
  7.96- 0.80     4528     4505     1855                2.4        1132.04      1.34     0.119    0.099    0.156    0.995
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.96- 1.78      422      216      177    81.9        2.4        5662.43      3.42     0.043    0.037    0.053    0.998
  1.78- 1.40      454      216      187    86.6        2.4        1558.58      3.12     0.104    0.088    0.154    0.985
  1.40- 1.22      461      216      183    84.7        2.5        1224.59      2.81     0.135    0.110    0.188    0.984
  1.22- 1.10      459      216      187    86.6        2.5        1008.07      2.64     0.153    0.128    0.208    0.985
  1.10- 1.01      472      216      189    87.5        2.5         828.73      2.41     0.176    0.139    0.228    0.986
  1.01- 0.95      459      216      187    86.6        2.5         401.12      1.84     0.279    0.238    0.378    0.939
  0.95- 0.91      469      216      189    87.5        2.5         274.52      1.59     0.309    0.255    0.496    0.937
  0.91- 0.87      471      216      189    87.5        2.5         266.66      1.67     0.354    0.286    0.571    0.843
  0.87- 0.83      427      216      185    85.6        2.3         192.20      1.25     0.397    0.346    0.631    0.834
  0.83- 0.80      411      219      182    83.1        2.3         155.19      1.16     0.419    0.353    0.711    0.819
--------------------------------------------------------------------------------------------------------------------------
  7.96- 0.80     4505     2163     1855    85.8        2.4        1132.04      2.20     0.119    0.099    0.156    0.995
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
      -0.001474    0.001355    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002208   -0.002530    0.000161   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001296    0.000804   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001474    0.001355    0.001051   (  0.000001    0.000001    0.000000 )
      -0.002208   -0.002530    0.000161   (  0.000001    0.000001    0.000000 )
       0.002766   -0.001296    0.000804   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5600(10)  7.971(2)  18.869(3)        
      89.647(17)  93.582(15) 90.041(17) 
      V = 984.8(3) 
    unit cell:
       6.5715(13)  7.962(3) 18.855(7)       
      90.0        93.43(2)  90.0      
      V = 984.8(6) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
***************************************************************************************

Run 1 Omega scan: (-62.000 - 44.000,424 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
12 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-124.0000 max=18911.0000
PROFFIT INFO: signal sum lp corr: min=-1.0414 max=74.9990
PROFFIT INFO: background sum: min=9.0000 max=2545.0000
PROFFIT INFO: background sum sig2: min=50.0000 max=2328.0000
PROFFIT INFO: num of signal pixels: min=49 max=307
PROFFIT INFO: Inet: min=-273.2969 max=74998.9844
PROFFIT INFO: sig(Inet): min=22.7197 max=784.9805
PROFFIT INFO: Inet/sig(Inet): min=-2.47 max=129.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1692    3031    3948    4488    4871    5679    6249    6585    6743    6781    6785
Percent     24.9    44.7    58.2    66.1    71.8    83.7    92.1    97.1    99.4    99.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4572    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         4572    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     74999-      5037           225         15249.13          36.38     100.00
      5008-      2057           225          3148.24          13.34     100.00
      2053-      1231           225          1612.37           8.22     100.00
      1229-       764           225           971.55           5.76     100.00
       758-       475           225           597.13           3.80      88.89
       475-       300           225           375.80           2.60      17.33
       299-       176           225           232.41           1.78       2.67
       175-        79           225           125.89           1.08       0.44
        79-       -26           225            28.12           0.24       0.00
       -26-      -273           232           -81.71          -0.75       0.00
------------------------------------------------------------------------------------
     74999-      -273          2257          2218.74           7.22      50.78
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.70           225         10626.56          27.80       85.78
      1.70-      1.38           225          3043.95          11.10       75.11
      1.38-      1.21           225          2435.08           8.19       67.11
      1.21-      1.09           225          2151.73           7.01       64.44
      1.09-      1.02           225          1307.82           4.90       52.89
      1.02-      0.96           225           882.66           3.99       48.00
      0.96-      0.91           225           604.07           2.95       31.56
      0.91-      0.87           225           552.88           2.96       39.11
      0.87-      0.84           225           341.54           1.80       21.78
      0.84-      0.80           232           300.75           1.69       22.84
------------------------------------------------------------------------------------
      7.33-      0.80          2257          2218.74           7.22       50.78
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\plots_red\exp_7298_auto_absscale.dat
Started at Thu Sep 19 12:39:20 2024
Sorting 2257 observations
250 unique observations with >     7.00 F2/sig(F2)
2257 observations in 1 runs
Run #  start #  end #  total #
    1       2     420     419
Total number of frames 419
Maximum number of 250 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2257 observations in 1 runs
Run #  start #  end #  total #
    1       1     210     210
Total number of frames 210
626 observations >     7.00 F2/sig(F2)
626 observations in 1 runs
Run #  start #  end #  total #
    1       1     206     206
Total number of frames 206
Frame #18 of 206 skipped from refinement
Frame #164 of 206 skipped from refinement
Frame #175 of 206 skipped from refinement
Frame #183 of 206 skipped from refinement
Frame #194 of 206 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 626 removed 64 = 562, unique = 230)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
562 observations in 1 runs
Run #  start #  end #  total #
    1       1     206     206
Total number of frames 206
Frame #18 of 206 skipped from refinement
Frame #164 of 206 skipped from refinement
Frame #175 of 206 skipped from refinement
Frame #183 of 206 skipped from refinement
Frame #194 of 206 skipped from refinement
5 frames need to be skipped from refinement, because of missing redundant and/or observable data
230 unique data precomputed (should be 230)
230 unique data with 562 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.4 (Out of 562 removed 0 = 562, unique = 230)
230 unique data precomputed (should be 230)
230 unique data with 562 observations
RMS deviation of equivalent data = 0.07823
Rint = 0.06031
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.06031,  wR=   0.09619
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05853,  wR=   0.09320,  Acormin=0.923,  Acormax=1.007, Acor_av=0.971
 F test:    Probability=0.657, F=     1.046
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05861,  wR=   0.09294,  Acormin=0.911,  Acormax=1.007, Acor_av=0.971
 F test:    Probability=0.616, F=     1.033
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05618,  wR=   0.08986,  Acormin=0.896,  Acormax=1.038, Acor_av=0.972
 F test:    Probability=0.813, F=     1.104
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.05635,  wR=   0.08979,  Acormin=0.887,  Acormax=1.041, Acor_av=0.972
 F test:    Probability=0.772, F=     1.087
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.05395,  wR=   0.08405,  Acormin=0.801,  Acormax=1.113, Acor_av=0.974
 F test:    Probability=0.906, F=     1.159
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.10261
There are 201 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 205 pars with 21115 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07823
Using Levenberg-Marquardt:    0.00010
New wR=   0.06614
There are 6 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.06031 with corrections    0.05188
Rint for all data:        0.10261 with corrections    0.09519
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06614
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06632
Using Levenberg-Marquardt:    0.10000
New wR=   0.06626
Using Levenberg-Marquardt:    1.00000
New wR=   0.06619
There are 6 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.06031 with corrections    0.05193
Rint for all data:        0.10261 with corrections    0.09522
Final wR=   0.06619
Final frame scales: Min=  0.8164 Max=  1.1071
Final absorption correction factors: Amin=  0.9849 Amax=  1.0124
PROFFIT INFO: Inet (after scale3 abspack): min=-266.4199 max=87039.4688
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=22.0969 max=897.5862

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/421
2257 reflections read from tmp file
42 reflections are rejected (13 as outliers, 29 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    675     23    199

Initial Chi^2=   2.07811
Cycle 1, Chi^2=   0.96499
Current error model SIG(F2)^2 =   2.31*(I_RAW + I_BACK)+(0.11249*<F2>)^2
Cycle 2, Chi^2=   0.99959
Current error model SIG(F2)^2 =   2.38*(I_RAW + I_BACK)+(0.09190*<F2>)^2
Cycle 3, Chi^2=   1.00052
Current error model SIG(F2)^2 =   2.48*(I_RAW + I_BACK)+(0.07949*<F2>)^2
Cycle 4, Chi^2=   1.00063
Current error model SIG(F2)^2 =   2.55*(I_RAW + I_BACK)+(0.07099*<F2>)^2
Cycle 5, Chi^2=   1.00057
Current error model SIG(F2)^2 =   2.61*(I_RAW + I_BACK)+(0.06514*<F2>)^2
Cycle 6, Chi^2=   1.00046
Current error model SIG(F2)^2 =   2.64*(I_RAW + I_BACK)+(0.06114*<F2>)^2
Cycle 7, Chi^2=   1.00035
Current error model SIG(F2)^2 =   2.67*(I_RAW + I_BACK)+(0.05843*<F2>)^2
Cycle 8, Chi^2=   1.00025
Current error model SIG(F2)^2 =   2.68*(I_RAW + I_BACK)+(0.05663*<F2>)^2
Cycle 9, Chi^2=   1.00017
Current error model SIG(F2)^2 =   2.69*(I_RAW + I_BACK)+(0.05543*<F2>)^2
Cycle 10, Chi^2=   1.00012
Current error model SIG(F2)^2 =   2.70*(I_RAW + I_BACK)+(0.05464*<F2>)^2
Final Chi^2=   1.00012
Final error model SIG(F2)^2 =   2.70*(I_RAW + I_BACK)+(0.05464*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     87039-      5049           225         15565.25          12.90     100.00
      5036-      2106           225          3153.82           7.28     100.00
      2088-      1215           225          1607.41           4.81      99.11
      1213-       753           225           966.56           3.36      52.44
       753-       476           225           598.90           2.28       6.22
       475-       291           225           376.04           1.59       1.78
       290-       175           225           232.01           1.10       0.00
       173-        79           225           124.46           0.65       0.00
        78-       -25           225            27.95           0.15       0.00
       -26-      -266           232           -80.80          -0.37       0.00
------------------------------------------------------------------------------------
     87039-      -266          2257          2249.91           3.36      35.84
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.70           225         10925.95           9.49       81.33
      1.70-      1.38           225          3105.41           5.45       60.89
      1.38-      1.21           225          2432.33           4.29       49.78
      1.21-      1.09           225          2134.28           3.73       45.33
      1.09-      1.02           225          1297.32           2.78       38.67
      1.02-      0.96           225           882.78           2.32       28.00
      0.96-      0.91           225           598.86           1.74       20.00
      0.91-      0.87           225           544.90           1.76       19.56
      0.87-      0.84           225           340.48           1.10        9.78
      0.84-      0.80           232           297.50           1.03        6.03
------------------------------------------------------------------------------------
      7.33-      0.80          2257          2249.91           3.36       35.84
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.33-      1.70           225         10925.95           9.49       81.33
      7.33-      1.38           450          7015.68           7.47       71.11
      7.33-      1.21           675          5487.90           6.41       64.00
      7.33-      1.09           900          4649.49           5.74       59.33
      7.33-      1.02          1125          3979.06           5.15       55.20
      7.33-      0.96          1350          3463.01           4.68       50.67
      7.33-      0.91          1575          3053.85           4.26       46.29
      7.33-      0.87          1800          2740.23           3.95       42.94
      7.33-      0.84          2025          2473.59           3.63       39.26
      7.33-      0.80          2257          2249.91           3.36       35.84
------------------------------------------------------------------------------------
      7.33-      0.80          2257          2249.91           3.36       35.84
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:87039.469,used system gain:1.0)!

Without outlier rejection...
Rint      0.096; Rsigma      0.157:  data 2257  -> merged 927
With outlier rejection (microED)...
Rint      0.092; Rsigma      0.158:  data 2244  -> merged 927
Rejected total: 13, method 'ADD' 13, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.571, 7.962, 18.855), (alpha, beta, gamma) = (90.000, 93.429, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801167, 7.332952


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.87 -    1.79       89      108     2.31    82.41      206
   1.78 -    1.40       92      108     2.41    85.19      222
   1.40 -    1.22       90      108     2.51    83.33      226
   1.22 -    1.10       95      108     2.40    87.96      228
   1.09 -    1.02       97      108     2.52    89.81      244
   1.02 -    0.95       93      108     2.40    86.11      223
   0.95 -    0.91       93      108     2.56    86.11      238
   0.91 -    0.87       95      108     2.49    87.96      237
   0.87 -    0.83       91      108     2.31    84.26      210
   0.83 -    0.80       93      113     2.28    82.30      212
 ---------------------------------------------------------------
  18.87 -    0.80      928     1085     2.42    85.53     2246
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:39:19 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.559883   7.969308  18.869088  89.6513  93.5808  90.0334 

    4505 Reflections read from file exp_7298_auto.hkl

     733 Reflections used for space-group determination (up to diffraction limit of 1.49A); mean (I/sigma) =   10.49


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    368    367    367    376    551    491    487    733


N (int>3sigma) =      0    136    165    139      0    220    195    193    294


Mean intensity =    0.0   36.8   41.9   34.0   -0.0   37.5   33.2   41.4   37.7


Mean int/sigma =    0.0    9.7   11.8    9.5   -0.1   10.4   10.1   10.9   10.5

Lattice type: I chosen          Volume:       984.49

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000  1.0000  0.0000   -0.5000  0.5000 -0.5000

Unitcell:       6.560    7.969   10.552   68.14   75.21   89.97 

Niggli form:     a.a =    43.032      b.b =    63.510      c.c =   111.338
                 b.c =    31.313      a.c =    17.666      a.b =     0.030 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.443    MONOCLINIC I-lattice R(int) = 0.062 [   431] Vol =    984.5
Cell:    6.560   7.969  18.869   89.65   93.58   90.03    Volume:       984.49
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.045 [   176] Vol =    492.2
Cell:    6.560   7.969  10.552   68.14   75.21   89.97    Volume:       492.24
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    368    367    367    376    551    491    487    733


N (int>3sigma) =      0    136    165    139      0    220    195    193    294


Mean intensity =    0.0   36.8   41.9   34.0   -0.0   37.5   33.2   41.4   37.7


Mean int/sigma =    0.0    9.7   11.8    9.5   -0.1   10.4   10.1   10.9   10.5


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.873 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        28    24    14
 N I>3s   23     2    14
 <I>   135.7   1.8 153.0
 <I/s>  34.3   1.2  33.6


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.074       59        6.560 7.969 18.869  89.65 93.58 90.03
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.074       59        20.360 7.969 6.560  90.03 112.34 89.67
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.074       59        18.869 7.969 20.360  89.67 161.24 90.35
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.051      195        6.560 7.969 18.869  89.65 93.58 90.03
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.051      195        20.360 7.969 6.560  90.03 112.34 89.67
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.052      207        18.869 7.969 20.360  89.67 161.24 90.35

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7298_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.559883   7.969308  18.869088  89.6513  93.5808  90.0334
ZERR   14.00   0.000997   0.002063   0.003254   0.0174   0.0152   0.0172
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5715 7.9621 18.8548 90.0000 93.4287 90.0000
gral flags: iistransformed=0; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 2257,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 417
Resolution range: ( 7.323 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     84482-     4944      234      234        99       2.4       15121.34      12.71    0.040    0.034    0.050
      4944-     2017      224      220        92       2.4        2990.74       7.00    0.107    0.092    0.145
      2017-     1199      234      231        92       2.5        1496.30       4.62    0.169    0.141    0.231
      1199-      731      215      214        92       2.3         947.39       3.12    0.239    0.209    0.328
       731-      451      224      220        92       2.4         571.73       2.19    0.273    0.230    0.369
       451-      301      221      221        92       2.4         375.20       1.53    0.371    0.313    0.501
       301-      167      234      233        92       2.5         227.27       1.01    0.494    0.387    0.644
       167-       90      234      234        92       2.5         127.38       0.61    0.717    0.570    1.076
        90-       19      240      240        92       2.6          53.94       0.28    0.900    0.702    2.116
        19-     -231      197      197        92       2.1         -31.40      -0.13    0.802    0.700    0.000
-----------------------------------------------------------------------------------------------------------------
     84482-     -231     2257     2244       927       2.4        2247.31       3.34    0.092    0.078    0.118
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      208      208       89                2.3       11509.91      9.83     0.037    0.032    0.046    0.997
  1.77- 1.40      221      220       92                2.4        3189.42      5.53     0.084    0.071    0.122    0.982
  1.40- 1.22      231      226       90                2.5        2460.16      4.25     0.107    0.087    0.142    0.983
  1.22- 1.09      230      229       95                2.4        2014.48      3.70     0.117    0.099    0.155    0.984
  1.09- 1.01      246      243       97                2.5        1407.56      2.70     0.141    0.113    0.176    0.986
  1.01- 0.95      223      223       93                2.4         921.02      2.35     0.202    0.176    0.257    0.952
  0.95- 0.91      239      238       93                2.6         529.65      1.62     0.249    0.201    0.351    0.940
  0.91- 0.86      239      237       95                2.5         516.55      1.69     0.280    0.229    0.395    0.843
  0.86- 0.83      210      210       91                2.3         345.67      1.12     0.349    0.306    0.499    0.803
  0.83- 0.80      210      210       92                2.3         292.53      1.03     0.335    0.278    0.466    0.850
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2257     2244      927                2.4        2247.31      3.34     0.092    0.078    0.118    0.995
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.33- 1.77      208      108       89    82.4        2.3       11509.91     15.25     0.037    0.032    0.046    0.997
  1.77- 1.40      220      108       92    85.2        2.4        3189.42      9.00     0.084    0.071    0.122    0.982
  1.40- 1.22      226      108       90    83.3        2.5        2460.16      7.06     0.107    0.087    0.142    0.983
  1.22- 1.09      229      108       95    88.0        2.4        2014.48      6.01     0.117    0.099    0.155    0.984
  1.09- 1.01      243      108       97    89.8        2.5        1407.56      4.39     0.141    0.113    0.176    0.986
  1.01- 0.95      223      108       93    86.1        2.4         921.02      3.58     0.202    0.176    0.257    0.952
  0.95- 0.91      238      108       93    86.1        2.6         529.65      2.75     0.249    0.201    0.351    0.940
  0.91- 0.86      237      108       95    88.0        2.5         516.55      2.83     0.280    0.229    0.395    0.843
  0.86- 0.83      210      108       91    84.3        2.3         345.67      1.76     0.349    0.306    0.499    0.803
  0.83- 0.80      210      110       92    83.6        2.3         292.53      1.64     0.335    0.278    0.466    0.850
--------------------------------------------------------------------------------------------------------------------------
  7.33- 0.80     2244     1082      927    85.7        2.4        2247.31      5.36     0.092    0.078    0.118    0.995
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7298/exp_7298_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2244 reflections on 424 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4646 reflections on 34 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3820 reflections on 34 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_auto_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2\temp\*.*)
AC6 unit cell: 6.55988 7.96931 18.86909 89.65127 93.58083 90.03339
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 12:39:31 2024)
? User interrupt (iRunAUTOCHEM)
Process shelxl.exe terminated (Thu Sep 19 12:39:35 2024)
Process olex2c.dll terminated (Thu Sep 19 12:39:36 2024)
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\struct\olex2_exp_7298_auto\exp_7298_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7298\exp_7298_proffitpeak"

Process information (Thu Sep 19 12:39:38 2024)
ID: 16048; threads 58; handles 1548; mem 748360.00 (6112596.00)kB; time: 3d 0h 43m 42s

MEMORY INFO: Memory PF:12467.0, Ph:7388.0, V:5969.0;  
MEMORY INFO: Process info - Handles: 1547, Memory: PF:730.8,peak PF: 966.5, WS: 349.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
