
Process information (Thu Sep 19 12:07:45 2024)
ID: 16048; threads 61; handles 1557; mem 752668.00 (6120720.00)kB; time: 3d 0h 11m 50s

MEMORY INFO: Memory PF:12498.0, Ph:7677.0, V:5977.0;  
MEMORY INFO: Process info - Handles: 1556, Memory: PF:735.0,peak PF: 966.5, WS: 356.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:177.4 (#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 12:07:45 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.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_7297\exp_7297.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:48 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: 3 peaks in the peak location table
3 peak locations are merged to 2 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 2 unindexed peaks to the CrysAlis peak table (2 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:48 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:49 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: 9 peaks in the peak location table
9 peak locations are merged to 3 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 3 unindexed peaks to the CrysAlis peak table (3 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:49 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:50 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: 18 peaks in the peak location table
18 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 12:07:50 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:50 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: 24 peaks in the peak location table
24 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 12:07:50 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:51 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: 33 peaks in the peak location table
33 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:51 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:51 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: 37 peaks in the peak location table
37 peak locations are merged to 12 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 12 unindexed peaks to the CrysAlis peak table (12 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:51 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:51 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: 40 peaks in the peak location table
40 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 12:07:51 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:51 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: 51 peaks in the peak location table
51 peak locations are merged to 18 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 18 unindexed peaks to the CrysAlis peak table (18 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:51 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 analyse stage: PEAK HUNTING (Thu Sep 19 12:07:52 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: 60 peaks in the peak location table
60 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 12:07:52 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...
24 peak differences on 12 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 1726740472!
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:   1 204(sub) 14(all), aP(31, 0)   36.42   55.02   66.58  75.77  76.47  81.42 pr: 125128.47, r:  125128.47
UM TTTSOLUTION  2:   2 179(sub) 12(all), mP(33, 1)    9.15   15.16   37.17  90.16  95.40  90.68 pr:   5129.86, r:    5129.86
UM TTTSOLUTION  3:   3 172(sub) 12(all), aP(44, 0)    8.74   11.20   19.28  93.84  98.79 108.43 pr:   1757.14, r:    1757.14
UM TTTSOLUTION  4:   4 184(sub) 12(all), aP(31, 0)   11.48   11.78   16.38  77.63  71.44  84.13 pr:   2049.33, r:    2049.33
UM TTTSOLUTION  5:   5 184(sub) 12(all), aP(31, 0)   11.60   15.75   19.52  85.30  83.47  71.62 pr:   3356.39, r:    3356.39
UM TTTSOLUTION  6:   6 177(sub) 12(all), aP(44, 0)   10.85   25.24   26.95  91.48  97.13 100.92 pr:   7181.25, r:    7181.25
UM TTTSOLUTION  7:   7 180(sub) 12(all), aP(44, 0)    9.34   17.50   52.76  94.18  90.36  95.13 pr:   8565.82, r:    8565.82
Peak table: 500(sub) 24(all)
Best cell:   204 indexed, Niggli aP(31, 0):    36.42    55.02    66.58    75.77    76.47    81.42 prim: 125128.47, red:  125128.47
UM TTTSOLUTION  1:   8 204(sub) 14(all), aP(31, 0)   36.42   55.02   66.58  75.77  76.47  81.42 pr: 125128.47, r:  125128.47
UM TTTSOLUTION  2:   9 179(sub) 12(all), mP(33, 1)    9.15   15.16   37.17  90.16  95.40  90.68 pr:   5129.86, r:    5129.86
UM TTTSOLUTION  3:  10 172(sub) 12(all), aP(44, 0)    8.74   11.20   19.28  93.84  98.79 108.43 pr:   1757.14, r:    1757.14
UM TTTSOLUTION  4:  11 184(sub) 12(all), aP(31, 0)   11.48   11.78   16.38  77.63  71.44  84.13 pr:   2049.33, r:    2049.33
UM TTTSOLUTION  5:  12 184(sub) 12(all), aP(31, 0)   11.60   15.75   19.52  85.30  83.47  71.62 pr:   3356.39, r:    3356.39
UM TTTSOLUTION  6:  13 177(sub) 12(all), aP(44, 0)   10.85   25.24   26.95  91.48  97.13 100.92 pr:   7181.25, r:    7181.25
UM TTTSOLUTION  7:  14 180(sub) 12(all), aP(44, 0)    9.34   17.50   52.76  94.18  90.36  95.13 pr:   8565.82, r:    8565.82
Peak table: 500(sub) 24(all)
Best cell:   204 indexed, Niggli aP(31, 0):    36.42    55.02    66.58    75.77    76.47    81.42 prim: 125128.47, red:  125128.47
UM TTTSOLUTION  1:  15 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  2:  16 210(sub) 16(all), aP(44, 0)    8.99   22.42   45.62  95.36  94.11  90.85 pr:   9126.93, r:    9126.93
UM TTTSOLUTION  3:  17 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  4:  18 176(sub) 14(all), mC(27, 2)   70.49    6.71   74.59  89.14 121.88  89.40 pr:  14982.10, r:   29964.19
UM TTTSOLUTION  5:  19 204(sub) 14(all), aP(31, 0)   36.42   55.02   66.58  75.77  76.47  81.42 pr: 125128.47, r:  125128.47
UM TTTSOLUTION  6:  20 180(sub) 12(all), mC(10, 2)   11.38   10.64   11.92  90.49  91.57  90.81 pr:    721.16, r:    1442.33
UM TTTSOLUTION  7:  21 179(sub) 12(all), mP(33, 1)    9.15   15.16   37.17  90.16  95.40  90.68 pr:   5129.86, r:    5129.86
Peak table: 500(sub) 24(all)
Best cell:   213 indexed, Niggli aP(31, 0):     6.61     8.74    20.54    79.84    87.88    70.85 prim:   1102.97, red:    1102.97
UM TTTSOLUTION  1:  22 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  2:  23 210(sub) 16(all), aP(44, 0)    8.99   22.42   45.62  95.36  94.11  90.85 pr:   9126.93, r:    9126.93
UM TTTSOLUTION  3:  24 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  4:  25 176(sub) 14(all), mC(27, 2)   70.49    6.71   74.59  89.14 121.88  89.40 pr:  14982.10, r:   29964.19
UM TTTSOLUTION  5:  26 192(sub) 14(all), mP(35, 1)   64.60   13.32   80.71  90.79 103.69  90.01 pr:  67466.34, r:   67466.34
UM TTTSOLUTION  6:  27 239(sub) 14(all), aP(31, 0)   33.54   60.11   67.77  81.60  76.18  79.05 pr: 129522.63, r:  129522.63
UM TTTSOLUTION  7:  28 216(sub) 14(all), aP(31, 0)   58.76   63.05   66.53  85.28  65.12  85.73 pr: 222642.29, r:  222642.29
Peak table: 500(sub) 24(all)
Best cell:   213 indexed, Niggli aP(31, 0):     6.61     8.74    20.54    79.84    87.88    70.85 prim:   1102.97, red:    1102.97
UM TTTSOLUTION  1:  29 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  2:  30 221(sub) 16(all), mI(27, 2)  117.92    6.44  130.77  90.99  96.37  90.00 pr:  49345.67, r:   98691.34
UM TTTSOLUTION  3:  31 210(sub) 16(all), aP(44, 0)    8.99   22.42   45.62  95.36  94.11  90.85 pr:   9126.93, r:    9126.93
UM TTTSOLUTION  4:  32 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  5:  33 176(sub) 14(all), mC(27, 2)   70.49    6.71   74.59  89.14 121.88  89.40 pr:  14982.10, r:   29964.19
UM TTTSOLUTION  6:  34 211(sub) 14(all), mI(37, 2)   79.92    6.88  155.85  89.73  99.07  90.16 pr:  42311.87, r:   84623.74
UM TTTSOLUTION  7:  35 239(sub) 14(all), aP(31, 0)   33.54   60.11   67.77  81.60  76.18  79.05 pr: 129522.63, r:  129522.63
Peak table: 500(sub) 24(all)
Best cell:   213 indexed, Niggli aP(31, 0):     6.61     8.74    20.54    79.84    87.88    70.85 prim:   1102.97, red:    1102.97
UM TTTSOLUTION  1:  36 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  2:  37 221(sub) 16(all), mI(27, 2)  117.92    6.44  130.77  90.99  96.37  90.00 pr:  49345.67, r:   98691.34
UM TTTSOLUTION  3:  38 210(sub) 16(all), aP(44, 0)    8.99   22.42   45.62  95.36  94.11  90.85 pr:   9126.93, r:    9126.93
UM TTTSOLUTION  4:  39 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
UM TTTSOLUTION  5:  40 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  6:  41 189(sub) 14(all), mI(27, 2)   64.54    6.46   92.03  90.42  94.96  89.46 pr:  19125.14, r:   38250.28
UM TTTSOLUTION  7:  42 187(sub) 14(all), mC(37, 2)  136.15    6.60   55.84  90.42  94.49  89.97 pr:  24998.19, r:   49996.39
Peak table: 500(sub) 24(all)
Best cell:   213 indexed, Niggli aP(31, 0):     6.61     8.74    20.54    79.84    87.88    70.85 prim:   1102.97, red:    1102.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  2:  44 221(sub) 16(all), mI(27, 2)  117.92    6.44  130.77  90.99  96.37  90.00 pr:  49345.67, r:   98691.34
UM TTTSOLUTION  3:  45 249(sub) 16(all), aP(44, 0)   46.34   58.99   61.52  91.18  90.23 100.11 pr: 165522.05, r:  165522.05
UM TTTSOLUTION  4:  46 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
UM TTTSOLUTION  5:  47 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  6:  48 189(sub) 14(all), mI(27, 2)   64.54    6.46   92.03  90.42  94.96  89.46 pr:  19125.14, r:   38250.28
UM TTTSOLUTION  7:  49 187(sub) 14(all), mC(37, 2)  136.15    6.60   55.84  90.42  94.49  89.97 pr:  24998.19, r:   49996.39
Peak table: 500(sub) 24(all)
Best cell:   213 indexed, Niggli aP(31, 0):     6.61     8.74    20.54    79.84    87.88    70.85 prim:   1102.97, red:    1102.97
UM TTTSOLUTION  1:  50 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  2:  51 221(sub) 16(all), mI(27, 2)  117.92    6.44  130.77  90.99  96.37  90.00 pr:  49345.67, r:   98691.34
UM TTTSOLUTION  3:  52 249(sub) 16(all), aP(44, 0)   46.34   58.99   61.52  91.18  90.23 100.11 pr: 165522.05, r:  165522.05
UM TTTSOLUTION  4:  53 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
UM TTTSOLUTION  5:  54 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  6:  55 189(sub) 14(all), mI(27, 2)   64.54    6.46   92.03  90.42  94.96  89.46 pr:  19125.14, r:   38250.28
UM TTTSOLUTION  7:  56 187(sub) 14(all), mC(37, 2)  136.15    6.60   55.84  90.42  94.49  89.97 pr:  24998.19, r:   49996.39
Peak table: 500(sub) 24(all)
Best cell:   213 indexed, Niggli aP(31, 0):     6.61     8.74    20.54    79.84    87.88    70.85 prim:   1102.97, red:    1102.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 245(sub) 18(all), mC(37, 2)  186.15    6.45   82.17  90.17  96.25  89.62 pr:  49008.76, r:   98017.52
UM TTTSOLUTION  2:  58 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  3:  59 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  4:  60 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
UM TTTSOLUTION  5:  61 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  6:  62 189(sub) 14(all), mI(27, 2)   64.54    6.46   92.03  90.42  94.96  89.46 pr:  19125.14, r:   38250.28
UM TTTSOLUTION  7:  63 211(sub) 14(all), aP(31, 0)   10.02   20.47   57.88  81.93  88.69  79.56 pr:  11556.67, r:   11556.67
Peak table: 500(sub) 24(all)
Best cell:   245 indexed, Niggli mC(37, 2):   186.15     6.45    82.17    90.17    96.25    89.62 prim:  49008.76, red:   98017.52
UM TTTSOLUTION  1:  64 245(sub) 18(all), mC(37, 2)  186.15    6.45   82.17  90.17  96.25  89.62 pr:  49008.76, r:   98017.52
UM TTTSOLUTION  2:  65 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  3:  66 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  4:  67 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
UM TTTSOLUTION  5:  68 197(sub) 14(all), mC(27, 2)   23.59    6.50   39.49  89.62 105.99  89.03 pr:   2910.51, r:    5821.01
UM TTTSOLUTION  6:  69 189(sub) 14(all), mI(27, 2)   64.54    6.46   92.03  90.42  94.96  89.46 pr:  19125.14, r:   38250.28
UM TTTSOLUTION  7:  70 211(sub) 14(all), aP(31, 0)   10.02   20.47   57.88  81.93  88.69  79.56 pr:  11556.67, r:   11556.67
Peak table: 500(sub) 24(all)
Best cell:   245 indexed, Niggli mC(37, 2):   186.15     6.45    82.17    90.17    96.25    89.62 prim:  49008.76, red:   98017.52
UM TTTSOLUTION  1:  71 250(sub) 18(all), oI(19, 4)    6.45   99.19  157.56  89.57  89.55  90.54 pr:  50366.55, r:  100733.10
UM TTTSOLUTION  2:  72 248(sub) 16(all), mC(27, 2)   63.04    6.44   88.40  89.27 100.57  89.67 pr:  17651.09, r:   35302.18
UM TTTSOLUTION  3:  73 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  4:  74 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  5:  75 291(sub) 16(all), aP(44, 0)   14.82   31.29   78.81  96.55  90.08  98.33 pr:  35914.66, r:   35914.66
UM TTTSOLUTION  6:  76 260(sub) 16(all), aP(31, 0)   52.77   61.54   68.13  72.44  67.54  68.33 pr: 186702.03, r:  186702.03
UM TTTSOLUTION  7:  77 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
Peak table: 500(sub) 24(all)
Best cell:   250 indexed, Niggli oI(19, 4):     6.45    99.19   157.56    89.57    89.55    90.54 prim:  50366.55, red:  100733.10
UM TTTSOLUTION  1:  78 250(sub) 18(all), oI(19, 4)    6.45   99.19  157.56  89.57  89.55  90.54 pr:  50366.55, r:  100733.10
UM TTTSOLUTION  2:  79 248(sub) 16(all), mC(27, 2)   63.04    6.44   88.40  89.27 100.57  89.67 pr:  17651.09, r:   35302.18
UM TTTSOLUTION  3:  80 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  4:  81 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  5:  82 291(sub) 16(all), aP(44, 0)   14.82   31.29   78.81  96.55  90.08  98.33 pr:  35914.66, r:   35914.66
UM TTTSOLUTION  6:  83 260(sub) 16(all), aP(31, 0)   52.77   61.54   68.13  72.44  67.54  68.33 pr: 186702.03, r:  186702.03
UM TTTSOLUTION  7:  84 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
Peak table: 500(sub) 24(all)
Best cell:   250 indexed, Niggli oI(19, 4):     6.45    99.19   157.56    89.57    89.55    90.54 prim:  50366.55, red:  100733.10
UM TTTSOLUTION  1:  85 250(sub) 18(all), oI(19, 4)    6.45   99.19  157.56  89.57  89.55  90.54 pr:  50366.55, r:  100733.10
UM TTTSOLUTION  2:  86 248(sub) 16(all), mC(27, 2)   63.04    6.44   88.40  89.27 100.57  89.67 pr:  17651.09, r:   35302.18
UM TTTSOLUTION  3:  87 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  4:  88 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  5:  89 291(sub) 16(all), aP(44, 0)   14.82   31.29   78.81  96.55  90.08  98.33 pr:  35914.66, r:   35914.66
UM TTTSOLUTION  6:  90 260(sub) 16(all), aP(31, 0)   52.77   61.54   68.13  72.44  67.54  68.33 pr: 186702.03, r:  186702.03
UM TTTSOLUTION  7:  91 264(sub) 16(all), aP(31, 0)   67.82   75.37   84.17  85.58  76.98  80.82 pr: 413446.60, r:  413446.60
Peak table: 500(sub) 24(all)
Best cell:   250 indexed, Niggli oI(19, 4):     6.45    99.19   157.56    89.57    89.55    90.54 prim:  50366.55, red:  100733.10
UM TTTSOLUTION  1:  92 250(sub) 18(all), oI(19, 4)    6.45   99.19  157.56  89.57  89.55  90.54 pr:  50366.55, r:  100733.10
UM TTTSOLUTION  2:  93 248(sub) 16(all), mC(27, 2)   63.04    6.44   88.40  89.27 100.57  89.67 pr:  17651.09, r:   35302.18
UM TTTSOLUTION  3:  94 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  4:  95 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  5:  96 291(sub) 16(all), aP(44, 0)   14.82   31.29   78.81  96.55  90.08  98.33 pr:  35914.66, r:   35914.66
UM TTTSOLUTION  6:  97 260(sub) 16(all), aP(31, 0)   52.77   61.54   68.13  72.44  67.54  68.33 pr: 186702.03, r:  186702.03
UM TTTSOLUTION  7:  98 217(sub) 16(all), aP(31, 0)   59.11   64.19   69.98  84.56  88.11  78.27 pr: 258779.72, r:  258779.72
Peak table: 500(sub) 24(all)
Best cell:   250 indexed, Niggli oI(19, 4):     6.45    99.19   157.56    89.57    89.55    90.54 prim:  50366.55, red:  100733.10
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  99 250(sub) 18(all), oI(19, 4)    6.45   99.19  157.56  89.57  89.55  90.54 pr:  50366.55, r:  100733.10
UM TTTSOLUTION  2: 100 248(sub) 16(all), mC(27, 2)   63.04    6.44   88.40  89.27 100.57  89.67 pr:  17651.09, r:   35302.18
UM TTTSOLUTION  3: 101 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  4: 102 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  5: 103 291(sub) 16(all), aP(44, 0)   14.82   31.29   78.81  96.55  90.08  98.33 pr:  35914.66, r:   35914.66
UM TTTSOLUTION  6: 104 260(sub) 16(all), aP(31, 0)   52.77   61.54   68.13  72.44  67.54  68.33 pr: 186702.03, r:  186702.03
UM TTTSOLUTION  7: 105 217(sub) 16(all), aP(31, 0)   59.11   64.19   69.98  84.56  88.11  78.27 pr: 258779.72, r:  258779.72
Peak table: 500(sub) 24(all)
Best cell:   250 indexed, Niggli oI(19, 4):     6.45    99.19   157.56    89.57    89.55    90.54 prim:  50366.55, red:  100733.10
UM TTTSOLUTION  1: 106 250(sub) 18(all), oI(19, 4)    6.45   99.19  157.56  89.57  89.55  90.54 pr:  50366.55, r:  100733.10
UM TTTSOLUTION  2: 107 246(sub) 18(all), aP(31, 0)   47.73   53.13  109.59  87.60  88.40  71.51 pr: 263351.39, r:  263351.39
UM TTTSOLUTION  3: 108 248(sub) 16(all), mC(27, 2)   63.04    6.44   88.40  89.27 100.57  89.67 pr:  17651.09, r:   35302.18
UM TTTSOLUTION  4: 109 237(sub) 16(all), mP(34, 1)   46.42   61.57   58.62  90.75  99.28  90.10 pr: 165321.27, r:  165321.27
UM TTTSOLUTION  5: 110 213(sub) 16(all), aP(31, 0)    6.61    8.74   20.54  79.84  87.88  70.85 pr:   1102.97, r:    1102.97
UM TTTSOLUTION  6: 111 259(sub) 16(all), aP(44, 0)   38.29   46.57   47.24 114.57 108.35  92.24 pr:  71293.29, r:   71293.29
UM TTTSOLUTION  7: 112 260(sub) 16(all), aP(31, 0)   52.77   61.54   68.13  72.44  67.54  68.33 pr: 186702.03, r:  186702.03
Peak table: 500(sub) 24(all)
Best cell:   250 indexed, Niggli oI(19, 4):     6.45    99.19   157.56    89.57    89.55    90.54 prim:  50366.55, red:  100733.10
Make subset: 0.00033
Make T-vectors: 0.03874
Make unit cell: 0.35064
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 24 (total:24,skipped:0) (66.67%)
   UB - matrix:
       0.003078   -0.000098    0.000176   (  0.000002    0.000002    0.000001 )
       0.002157    0.000220   -0.000203   (  0.000002    0.000002    0.000001 )
      -0.001026    0.000179    0.000129   (  0.000004    0.000003    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5(5) 93(6) 93(7)       
      64(7)   90(7) 87(7) 
      V = 50463(5000) 
UB fit with 16 obs out of 24 (total:24,skipped:0) (66.67%)
   UB - matrix:
       0.003074   -0.000110    0.000188   (  0.000017    0.000033    0.000037 )
       0.002154    0.000212   -0.000194   (  0.000011    0.000022    0.000025 )
      -0.001026    0.000180    0.000128   (  0.000006    0.000013    0.000014 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5(5) 93(6) 93(7)       
      64(7)   90(7) 87(7) 
      V = 50463(5000) 
UB fit with 16 obs out of 24 (total:24,skipped:0) (66.67%)
   UB - matrix:
       0.003074   -0.000110    0.000188   (  0.000017    0.000033    0.000037 )
       0.002154    0.000212   -0.000194   (  0.000011    0.000022    0.000025 )
      -0.001026    0.000180    0.000128   (  0.000006    0.000013    0.000014 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5(5) 93(6) 93(7)       
      64(7)   90(7) 87(7) 
      V = 50463(5000) 
Primitive unit cell refinement
UB fit with 16 obs out of 24 (total:24,skipped:0) (66.67%)
   UB - matrix:
       0.003074   -0.000110    0.000188   (  0.000017    0.000033    0.000037 )
       0.002154    0.000212   -0.000194   (  0.000011    0.000022    0.000025 )
      -0.001026    0.000180    0.000128   (  0.000006    0.000013    0.000014 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5(5) 93(6) 93(7)       
      64(7)   90(7) 87(7) 
      V = 50463(5000) 
UM DELTATTT INFO: Different cell selected after lattice reduction - mI(27) instead of oI(19)!
   No constraint
   UB - matrix:
       0.000136   -0.003118   -0.000039   (  0.000044    0.000019    0.000002 )
      -0.000211   -0.002166   -0.000008   (  0.000029    0.000012    0.000002 )
      -0.000023    0.000872   -0.000154   (  0.000014    0.000006    0.000001 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000015    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000136   -0.003118   -0.000039   (  0.000044    0.000019    0.000002 )
      -0.000211   -0.002166   -0.000008   (  0.000029    0.000012    0.000002 )
      -0.000023    0.000872   -0.000154   (  0.000014    0.000006    0.000001 )
   M - matrix:
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000015    0.000000   (  0.000000    0.000004    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 24 (total:24,skipped:0) (75.00%)
    unit cell:
      99(10)  6.4(6) 157(2)       
      90(3)  90(3)    91(8) 
      V = 100954(13000) 
    unit cell:
      98(170)   6.5(8) 159(15)        
      90.0     90(2)    90.0    
      V = 100954(180000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740473!
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)!
Peak table: 500(sub) 20(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTTSOLUTION  1:   2 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTTSOLUTION  1:   3 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTTSOLUTION  1:   4 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTTSOLUTION  1:   6 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTTSOLUTION  1:   8 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
UM TTTSOLUTION  1:  10 81(sub) 9(all), aP(44, 0)    9.14   12.53   18.40 106.89  99.20  97.31 pr:   1956.89, r:    1956.89
Peak table: 500(sub) 20(all)
Best cell:    81 indexed, Niggli aP(44, 0):     9.14    12.53    18.40   106.89    99.20    97.31 prim:   1956.89, red:    1956.89
Make subset: 0.00036
Make T-vectors: 0.04103
Make unit cell: 0.06316
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 8 obs out of 20 (total:20,skipped:0) (40.00%)
   UB - matrix:
       0.000368   -0.001937   -0.000743   (  0.000044    0.000019    0.000002 )
      -0.002801   -0.000680   -0.000339   (  0.000029    0.000012    0.000002 )
      -0.000149    0.000567   -0.001207   (  0.000014    0.000006    0.000001 )
   M - matrix:
       0.000010    0.000003    0.000002   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.1(6)  14.5(6)  19.0(3)       
      97(2)   106(4)   113(6)   
      V = 2121(150) 
UB fit with 8 obs out of 20 (total:20,skipped:0) (40.00%)
   UB - matrix:
      -0.000571   -0.001759   -0.000707   (  0.000292    0.000054    0.000013 )
      -0.003175   -0.000607   -0.000327   (  0.000173    0.000032    0.000008 )
      -0.000205    0.000574   -0.001203   (  0.000161    0.000030    0.000007 )
   M - matrix:
       0.000010    0.000003    0.000002   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.1(6)  14.5(6)  19.0(3)       
      97(2)   106(4)   113(6)   
      V = 2121(150) 
UB fit with 9 obs out of 20 (total:20,skipped:0) (45.00%)
   UB - matrix:
      -0.000571   -0.001759   -0.000707   (  0.000292    0.000054    0.000013 )
      -0.003175   -0.000607   -0.000327   (  0.000173    0.000032    0.000008 )
      -0.000205    0.000574   -0.001203   (  0.000161    0.000030    0.000007 )
   M - matrix:
       0.000010    0.000003    0.000002   (  0.000001    0.000000    0.000000 )
       0.000003    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.5(5)  15.2(6)  19.1(3)       
      95(2)   108(3)   117(6)   
      V = 2265(150) 
Primitive unit cell refinement
UB fit with 8 obs out of 20 (total:20,skipped:0) (40.00%)
   UB - matrix:
       0.000368   -0.001937   -0.000743   (  0.000292    0.000054    0.000013 )
      -0.002801   -0.000680   -0.000339   (  0.000173    0.000032    0.000008 )
      -0.000149    0.000567   -0.001207   (  0.000161    0.000030    0.000007 )
   M - matrix:
       0.000010    0.000003    0.000002   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.1(6)  14.5(6)  19.0(3)       
      97(2)   106(4)   113(6)   
      V = 2121(150) 
   UB - matrix:
      -0.000571   -0.001759   -0.000707   (  0.000292    0.000054    0.000013 )
      -0.003175   -0.000607   -0.000327   (  0.000173    0.000032    0.000008 )
      -0.000205    0.000574   -0.001203   (  0.000161    0.000030    0.000007 )
   M - matrix:
       0.000010    0.000003    0.000002   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000001   (  0.000001    0.000000    0.000000 )
       0.000002    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 20 (total:20,skipped:0) (45.00%)
    unit cell:
       9.1(6)  14.5(6)  19.0(3)       
      97(2)   106(4)   113(6)   
      V = 2121(150) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:53 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: 67 peaks in the peak location table
67 peak locations are merged to 21 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 21 unindexed peaks to the CrysAlis peak table (21 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:53 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...
24 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 1726740473!
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:   1 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:   2 205(sub) 16(all), aP(31, 0)    6.52   25.67   64.97  86.22  87.75  85.75 pr:  10811.53, r:   10811.53
UM TTTSOLUTION  3:   3 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:   4 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:   5 226(sub) 14(all), aP(31, 0)   10.52   19.00   20.48  67.85  86.93  76.06 pr:   3678.27, r:    3678.27
UM TTTSOLUTION  6:   6 192(sub) 14(all), aP(31, 0)    6.49   59.54   62.42  67.85  88.64  88.65 pr:  22331.39, r:   22331.39
UM TTTSOLUTION  7:   7 193(sub) 14(all), aP(44, 0)   21.64   64.77   70.52  98.38  92.60  98.45 pr:  96506.87, r:   96506.87
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTTSOLUTION  1:   8 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:   9 205(sub) 16(all), aP(31, 0)    6.52   25.67   64.97  86.22  87.75  85.75 pr:  10811.53, r:   10811.53
UM TTTSOLUTION  3:  10 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:  11 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:  12 226(sub) 14(all), aP(31, 0)   10.52   19.00   20.48  67.85  86.93  76.06 pr:   3678.27, r:    3678.27
UM TTTSOLUTION  6:  13 192(sub) 14(all), aP(31, 0)    6.49   59.54   62.42  67.85  88.64  88.65 pr:  22331.39, r:   22331.39
UM TTTSOLUTION  7:  14 193(sub) 14(all), aP(44, 0)   21.64   64.77   70.52  98.38  92.60  98.45 pr:  96506.87, r:   96506.87
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTTSOLUTION  1:  15 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:  16 197(sub) 16(all), mI(37, 2)   68.79    6.64  154.41  89.07  91.90  89.13 pr:  35218.29, r:   70436.59
UM TTTSOLUTION  3:  17 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:  18 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:  19 226(sub) 14(all), aP(31, 0)   10.52   19.00   20.48  67.85  86.93  76.06 pr:   3678.27, r:    3678.27
UM TTTSOLUTION  6:  20 191(sub) 14(all), aP(44, 0)    6.82   41.73   46.87  95.82  93.28  92.35 pr:  13232.82, r:   13232.82
UM TTTSOLUTION  7:  21 192(sub) 14(all), aP(31, 0)    6.49   59.54   62.42  67.85  88.64  88.65 pr:  22331.39, r:   22331.39
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTTSOLUTION  1:  22 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:  23 197(sub) 16(all), mI(37, 2)   68.79    6.64  154.41  89.07  91.90  89.13 pr:  35218.29, r:   70436.59
UM TTTSOLUTION  3:  24 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:  25 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:  26 226(sub) 14(all), aP(31, 0)   10.52   19.00   20.48  67.85  86.93  76.06 pr:   3678.27, r:    3678.27
UM TTTSOLUTION  6:  27 191(sub) 14(all), aP(44, 0)    6.82   41.73   46.87  95.82  93.28  92.35 pr:  13232.82, r:   13232.82
UM TTTSOLUTION  7:  28 185(sub) 12(all), mI(41, 2)   19.60   21.15   55.29  89.48  99.25  90.64 pr:  11308.88, r:   22617.76
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:  30 197(sub) 16(all), mI(37, 2)   68.79    6.64  154.41  89.07  91.90  89.13 pr:  35218.29, r:   70436.59
UM TTTSOLUTION  3:  31 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:  32 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:  33 226(sub) 14(all), aP(31, 0)   10.52   19.00   20.48  67.85  86.93  76.06 pr:   3678.27, r:    3678.27
UM TTTSOLUTION  6:  34 214(sub) 14(all), aP(44, 0)   12.10   19.57   25.39  91.06  98.55  91.82 pr:   5939.07, r:    5939.07
UM TTTSOLUTION  7:  35 191(sub) 14(all), aP(44, 0)    6.82   41.73   46.87  95.82  93.28  92.35 pr:  13232.82, r:   13232.82
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTTSOLUTION  1:  36 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:  37 197(sub) 16(all), mI(37, 2)   68.79    6.64  154.41  89.07  91.90  89.13 pr:  35218.29, r:   70436.59
UM TTTSOLUTION  3:  38 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:  39 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:  40 226(sub) 14(all), aP(31, 0)   10.52   19.00   20.48  67.85  86.93  76.06 pr:   3678.27, r:    3678.27
UM TTTSOLUTION  6:  41 214(sub) 14(all), aP(44, 0)   12.10   19.57   25.39  91.06  98.55  91.82 pr:   5939.07, r:    5939.07
UM TTTSOLUTION  7:  42 191(sub) 14(all), aP(44, 0)    6.82   41.73   46.87  95.82  93.28  92.35 pr:  13232.82, r:   13232.82
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:  44 197(sub) 16(all), mI(37, 2)   68.79    6.64  154.41  89.07  91.90  89.13 pr:  35218.29, r:   70436.59
UM TTTSOLUTION  3:  45 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:  46 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:  47 232(sub) 14(all), aP(31, 0)   12.36   13.58   15.82  80.47  70.41  66.72 pr:   2296.71, r:    2296.71
UM TTTSOLUTION  6:  48 250(sub) 14(all), aP(31, 0)   10.28   11.67   31.25  79.56  83.43  78.79 pr:   3606.52, r:    3606.52
UM TTTSOLUTION  7:  49 219(sub) 14(all), aP(44, 0)   19.82   20.25   30.92  99.14  99.91 115.11 pr:  10692.46, r:   10692.46
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTTSOLUTION  1:  50 232(sub) 18(all), aP(31, 0)   24.19   26.22   31.25  65.99  84.85  64.92 pr:  16319.32, r:   16319.32
UM TTTSOLUTION  2:  51 197(sub) 16(all), mI(37, 2)   68.79    6.64  154.41  89.07  91.90  89.13 pr:  35218.29, r:   70436.59
UM TTTSOLUTION  3:  52 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  4:  53 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  5:  54 232(sub) 14(all), aP(31, 0)   12.36   13.58   15.82  80.47  70.41  66.72 pr:   2296.71, r:    2296.71
UM TTTSOLUTION  6:  55 250(sub) 14(all), aP(31, 0)   10.28   11.67   31.25  79.56  83.43  78.79 pr:   3606.52, r:    3606.52
UM TTTSOLUTION  7:  56 217(sub) 14(all), aP(44, 0)   12.16   19.44   25.15  92.42  96.68  91.36 pr:   5895.12, r:    5895.12
Peak table: 500(sub) 24(all)
Best cell:   232 indexed, Niggli aP(31, 0):    24.19    26.22    31.25    65.99    84.85    64.92 prim:  16319.32, red:   16319.32
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 227(sub) 16(all), oC(40, 4)   20.05  132.27   12.77  89.66  90.44  90.70 pr:  16934.90, r:   33869.80
UM TTTSOLUTION  2:  58 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  3:  59 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  4:  60 232(sub) 14(all), aP(31, 0)   12.36   13.58   15.82  80.47  70.41  66.72 pr:   2296.71, r:    2296.71
UM TTTSOLUTION  5:  61 250(sub) 14(all), aP(31, 0)   10.28   11.67   31.25  79.56  83.43  78.79 pr:   3606.52, r:    3606.52
UM TTTSOLUTION  6:  62 224(sub) 14(all), aP(31, 0)   20.95   21.91   27.76  70.48  83.50  66.46 pr:  11007.19, r:   11007.19
UM TTTSOLUTION  7:  63 211(sub) 14(all), aP(31, 0)   36.46   53.15   75.28  69.43  81.80  77.80 pr: 133112.90, r:  133112.90
Peak table: 500(sub) 24(all)
Best cell:   227 indexed, Niggli oC(40, 4):    20.05   132.27    12.77    89.66    90.44    90.70 prim:  16934.90, red:   33869.80
UM TTTSOLUTION  1:  64 227(sub) 16(all), oC(40, 4)   20.05  132.27   12.77  89.66  90.44  90.70 pr:  16934.90, r:   33869.80
UM TTTSOLUTION  2:  65 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  3:  66 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  4:  67 232(sub) 14(all), aP(31, 0)   12.36   13.58   15.82  80.47  70.41  66.72 pr:   2296.71, r:    2296.71
UM TTTSOLUTION  5:  68 250(sub) 14(all), aP(31, 0)   10.28   11.67   31.25  79.56  83.43  78.79 pr:   3606.52, r:    3606.52
UM TTTSOLUTION  6:  69 224(sub) 14(all), aP(31, 0)   20.95   21.91   27.76  70.48  83.50  66.46 pr:  11007.19, r:   11007.19
UM TTTSOLUTION  7:  70 274(sub) 14(all), aP(44, 0)   12.78   19.31   54.46  97.31  94.35  92.12 pr:  13276.61, r:   13276.61
Peak table: 500(sub) 24(all)
Best cell:   227 indexed, Niggli oC(40, 4):    20.05   132.27    12.77    89.66    90.44    90.70 prim:  16934.90, red:   33869.80
UM TTTSOLUTION  1:  71 227(sub) 16(all), oC(40, 4)   20.05  132.27   12.77  89.66  90.44  90.70 pr:  16934.90, r:   33869.80
UM TTTSOLUTION  2:  72 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  3:  73 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  4:  74 232(sub) 14(all), aP(31, 0)   12.36   13.58   15.82  80.47  70.41  66.72 pr:   2296.71, r:    2296.71
UM TTTSOLUTION  5:  75 250(sub) 14(all), aP(31, 0)   10.28   11.67   31.25  79.56  83.43  78.79 pr:   3606.52, r:    3606.52
UM TTTSOLUTION  6:  76 224(sub) 14(all), aP(31, 0)   20.95   21.91   27.76  70.48  83.50  66.46 pr:  11007.19, r:   11007.19
UM TTTSOLUTION  7:  77 274(sub) 14(all), aP(44, 0)   12.78   19.31   54.46  97.31  94.35  92.12 pr:  13276.61, r:   13276.61
Peak table: 500(sub) 24(all)
Best cell:   227 indexed, Niggli oC(40, 4):    20.05   132.27    12.77    89.66    90.44    90.70 prim:  16934.90, red:   33869.80
UM TTTSOLUTION  1:  78 227(sub) 16(all), oC(40, 4)   20.05  132.27   12.77  89.66  90.44  90.70 pr:  16934.90, r:   33869.80
UM TTTSOLUTION  2:  79 264(sub) 16(all), aP(44, 0)   16.44   22.73   78.73  92.73  92.28 107.71 pr:  27953.72, r:   27953.72
UM TTTSOLUTION  3:  80 263(sub) 16(all), aP(44, 0)   33.11   40.21   55.35  98.03  92.85 113.03 pr:  66713.37, r:   66713.37
UM TTTSOLUTION  4:  81 232(sub) 14(all), aP(31, 0)   12.36   13.58   15.82  80.47  70.41  66.72 pr:   2296.71, r:    2296.71
UM TTTSOLUTION  5:  82 250(sub) 14(all), aP(31, 0)   10.28   11.67   31.25  79.56  83.43  78.79 pr:   3606.52, r:    3606.52
UM TTTSOLUTION  6:  83 224(sub) 14(all), aP(31, 0)   20.95   21.91   27.76  70.48  83.50  66.46 pr:  11007.19, r:   11007.19
UM TTTSOLUTION  7:  84 274(sub) 14(all), aP(44, 0)   12.78   19.31   54.46  97.31  94.35  92.12 pr:  13276.61, r:   13276.61
Peak table: 500(sub) 24(all)
Best cell:   227 indexed, Niggli oC(40, 4):    20.05   132.27    12.77    89.66    90.44    90.70 prim:  16934.90, red:   33869.80
Make subset: 0.00037
Make T-vectors: 0.03211
Make unit cell: 0.24360
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 24 (total:24,skipped:0) (58.33%)
   UB - matrix:
      -0.001401    0.000133   -0.000256   (  0.000292    0.000054    0.000013 )
      -0.000916   -0.001032    0.000088   (  0.000173    0.000032    0.000008 )
      -0.001030    0.000717    0.000266   (  0.000161    0.000030    0.000007 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.8(3) 19.0(6) 64(1)       
      93(2)   94(1)   86(2) 
      V = 15517(600) 
UB fit with 14 obs out of 24 (total:24,skipped:0) (58.33%)
   UB - matrix:
      -0.001402    0.000251   -0.000283   (  0.000000    0.000023    0.000005 )
      -0.000916   -0.001058    0.000093   (  0.000000    0.000057    0.000013 )
      -0.001031    0.000757    0.000257   (  0.000000    0.000031    0.000007 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.8(3) 19.0(6) 64(1)       
      93(2)   94(1)   86(2) 
      V = 15517(600) 
UB fit with 14 obs out of 24 (total:24,skipped:0) (58.33%)
   UB - matrix:
      -0.001402    0.000251   -0.000283   (  0.000000    0.000023    0.000005 )
      -0.000916   -0.001058    0.000093   (  0.000000    0.000057    0.000013 )
      -0.001031    0.000757    0.000257   (  0.000000    0.000031    0.000007 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.8(3) 19.0(6) 64(1)       
      93(2)   94(1)   86(2) 
      V = 15517(600) 
Primitive unit cell refinement
UB fit with 14 obs out of 24 (total:24,skipped:0) (58.33%)
   UB - matrix:
      -0.001402    0.000251   -0.000283   (  0.000000    0.000023    0.000005 )
      -0.000916   -0.001058    0.000093   (  0.000000    0.000057    0.000013 )
      -0.001031    0.000757    0.000257   (  0.000000    0.000031    0.000007 )
   M - matrix:
       0.000004   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      12.8(3) 19.0(6) 64(1)       
      93(2)   94(1)   86(2) 
      V = 15517(600) 
   No constraint
   UB - matrix:
      -0.000392   -0.000141    0.001402   (  0.000025    0.000003    0.000000 )
       0.001104    0.000047    0.000916   (  0.000064    0.000007    0.000000 )
      -0.000629    0.000128    0.001031   (  0.000034    0.000004    0.000000 )
   M - matrix:
       0.000002    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000392   -0.000141    0.001402   (  0.000025    0.000003    0.000000 )
       0.001104    0.000047    0.000916   (  0.000064    0.000007    0.000000 )
      -0.000629    0.000128    0.001031   (  0.000034    0.000004    0.000000 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000004   (  0.000000    0.000000    0.000001 )
UB fit with 16 obs out of 24 (total:24,skipped:0) (66.67%)
    unit cell:
      19.0(7) 128(2) 12.8(3)       
      87(1)    86(2) 96(2)   
      V = 31033(1400) 
    unit cell:
      20(30)  126(80)  12.2(9)       
      90.0     90.0    90.0    
      V = 31033(50000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740473!
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 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTTSOLUTION  1:   2 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTTSOLUTION  1:   3 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTTSOLUTION  1:   4 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTTSOLUTION  1:   6 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTTSOLUTION  1:   8 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    89 indexed, Niggli aP(44, 0):     9.43    11.24    13.32    95.58    99.99   114.58 prim:   1242.84, red:    1242.84
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 92(sub) 9(all), aP(31, 0)    5.15   11.08   16.29  86.80  83.09  85.49 pr:    919.08, r:     919.08
UM TTTSOLUTION  2:  10 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    92 indexed, Niggli aP(31, 0):     5.15    11.08    16.29    86.80    83.09    85.49 prim:    919.08, red:     919.08
UM TTTSOLUTION  1:  11 92(sub) 9(all), aP(31, 0)    5.15   11.08   16.29  86.80  83.09  85.49 pr:    919.08, r:     919.08
UM TTTSOLUTION  2:  12 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    92 indexed, Niggli aP(31, 0):     5.15    11.08    16.29    86.80    83.09    85.49 prim:    919.08, red:     919.08
UM TTTSOLUTION  1:  13 92(sub) 9(all), aP(31, 0)    5.15   11.08   16.29  86.80  83.09  85.49 pr:    919.08, r:     919.08
UM TTTSOLUTION  2:  14 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    92 indexed, Niggli aP(31, 0):     5.15    11.08    16.29    86.80    83.09    85.49 prim:    919.08, red:     919.08
UM TTTSOLUTION  1:  15 92(sub) 9(all), aP(31, 0)    5.15   11.08   16.29  86.80  83.09  85.49 pr:    919.08, r:     919.08
UM TTTSOLUTION  2:  16 89(sub) 6(all), aP(44, 0)    9.43   11.24   13.32  95.58  99.99 114.58 pr:   1242.84, r:    1242.84
Peak table: 500(sub) 21(all)
Best cell:    92 indexed, Niggli aP(31, 0):     5.15    11.08    16.29    86.80    83.09    85.49 prim:    919.08, red:     919.08
Make subset: 0.00040
Make T-vectors: 0.03349
Make unit cell: 0.08159
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 9 obs out of 21 (total:21,skipped:0) (42.86%)
   UB - matrix:
       0.002794   -0.001681    0.000626   (  0.000025    0.000003    0.000000 )
      -0.000942   -0.001387   -0.001077   (  0.000064    0.000007    0.000000 )
       0.003940    0.000654   -0.000928   (  0.000034    0.000004    0.000000 )
   M - matrix:
       0.000022    0.000000   -0.000001   (  0.000005    0.000001    0.000002 )
       0.000000    0.000005    0.000001   (  0.000001    0.000000    0.000001 )
      -0.000001    0.000001    0.000003   (  0.000002    0.000001    0.000001 )
    unit cell:
       5.3(6) 11(1) 14(2)        
      100(10)  85(9) 93(10) 
      V = 821(150) 
UB fit with 9 obs out of 21 (total:21,skipped:0) (42.86%)
   UB - matrix:
       0.002411   -0.001715    0.000418   (  0.000679    0.000087    0.000387 )
      -0.001501   -0.001457   -0.001399   (  0.000431    0.000056    0.000246 )
       0.003778    0.000636   -0.001009   (  0.000408    0.000053    0.000233 )
   M - matrix:
       0.000022    0.000000   -0.000001   (  0.000005    0.000001    0.000002 )
       0.000000    0.000005    0.000001   (  0.000001    0.000000    0.000001 )
      -0.000001    0.000001    0.000003   (  0.000002    0.000001    0.000001 )
    unit cell:
       5.3(6) 11(1) 14(2)        
      100(10)  85(9) 93(10) 
      V = 821(150) 
UB fit with 9 obs out of 21 (total:21,skipped:0) (42.86%)
   UB - matrix:
       0.002411   -0.001715    0.000418   (  0.000679    0.000087    0.000387 )
      -0.001501   -0.001457   -0.001399   (  0.000431    0.000056    0.000246 )
       0.003778    0.000636   -0.001009   (  0.000408    0.000053    0.000233 )
   M - matrix:
       0.000022    0.000000   -0.000001   (  0.000005    0.000001    0.000002 )
       0.000000    0.000005    0.000001   (  0.000001    0.000000    0.000001 )
      -0.000001    0.000001    0.000003   (  0.000002    0.000001    0.000001 )
    unit cell:
       5.3(6) 11(1) 14(2)        
      100(10)  85(9) 93(10) 
      V = 821(150) 
Primitive unit cell refinement
UB fit with 9 obs out of 21 (total:21,skipped:0) (42.86%)
   UB - matrix:
       0.002411   -0.001715    0.000418   (  0.000679    0.000087    0.000387 )
      -0.001501   -0.001457   -0.001399   (  0.000431    0.000056    0.000246 )
       0.003778    0.000636   -0.001009   (  0.000408    0.000053    0.000233 )
   M - matrix:
       0.000022    0.000000   -0.000001   (  0.000005    0.000001    0.000002 )
       0.000000    0.000005    0.000001   (  0.000001    0.000000    0.000001 )
      -0.000001    0.000001    0.000003   (  0.000002    0.000001    0.000001 )
    unit cell:
       5.3(6) 11(1) 14(2)        
      100(10)  85(9) 93(10) 
      V = 821(150) 
   UB - matrix:
      -0.002411   -0.001715   -0.000418   (  0.000679    0.000087    0.000387 )
       0.001501   -0.001457    0.001399   (  0.000431    0.000056    0.000246 )
      -0.003778    0.000636    0.001009   (  0.000408    0.000053    0.000233 )
   M - matrix:
       0.000022   -0.000000   -0.000001   (  0.000005    0.000001    0.000002 )
      -0.000000    0.000005   -0.000001   (  0.000001    0.000000    0.000001 )
      -0.000001   -0.000001    0.000003   (  0.000002    0.000001    0.000001 )
UB fit with 9 obs out of 21 (total:21,skipped:0) (42.86%)
    unit cell:
       5.3(6) 11(1) 14(2)        
      80(10)  85(9) 87(10) 
      V = 821(150) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:54 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:54 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: 81 peaks in the peak location table
81 peak locations are merged to 26 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 26 unindexed peaks to the CrysAlis peak table (26 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:54 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...
32 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 1726740474!
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:   1 162(sub) 16(all), aP(44, 0)   30.71   36.91   79.08  93.48  97.28  98.44 pr:  87648.07, r:   87648.07
UM TTTSOLUTION  2:   2 148(sub) 14(all), mC(20, 2)  119.64   98.59   38.70  90.26  94.24  90.46 pr: 227640.82, r:  455281.64
UM TTTSOLUTION  3:   3 165(sub) 14(all), aP(44, 0)   34.49   44.84   44.96 103.44 104.35 101.17 pr:  63147.64, r:   63147.64
UM TTTSOLUTION  4:   4 148(sub) 14(all), aP(31, 0)   37.83   44.46   75.38  87.42  88.40  70.25 pr: 119183.16, r:  119183.16
UM TTTSOLUTION  5:   5 171(sub) 14(all), aP(31, 0)   44.28   50.34   69.62  73.92  74.74  69.97 pr: 137652.15, r:  137652.15
UM TTTSOLUTION  6:   6 124(sub) 12(all), aP(44, 0)   20.48   31.15   44.74  92.07  96.75 108.19 pr:  26851.84, r:   26851.84
UM TTTSOLUTION  7:   7 124(sub) 10(all), aP(44, 0)   27.87   34.61   36.42  97.63  92.70 112.99 pr:  31868.73, r:   31868.73
Peak table: 500(sub) 32(all)
Best cell:   162 indexed, Niggli aP(44, 0):    30.71    36.91    79.08    93.48    97.28    98.44 prim:  87648.07, red:   87648.07
UM TTTSOLUTION  1:   8 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  2:   9 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  3:  10 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  4:  11 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
UM TTTSOLUTION  5:  12 169(sub) 16(all), aP(31, 0)    9.14   11.78   24.39  88.41  85.70  79.71 pr:   2576.71, r:    2576.71
UM TTTSOLUTION  6:  13 166(sub) 16(all), aP(44, 0)   15.26   20.86   26.66 103.99  92.10  90.36 pr:   8225.11, r:    8225.11
UM TTTSOLUTION  7:  14 175(sub) 16(all), aP(31, 0)   10.60   43.36  104.58  79.39  89.34  87.58 pr:  47205.87, r:   47205.87
Peak table: 500(sub) 32(all)
Best cell:   172 indexed, Niggli mC(39, 2):    81.99    10.44    87.44    89.96   102.34    89.16 prim:  36555.26, red:   73110.51
UM TTTSOLUTION  1:  15 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  2:  16 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  3:  17 163(sub) 18(all), aP(31, 0)   10.70   33.22   40.93  70.53  87.29  81.99 pr:  13589.62, r:   13589.62
UM TTTSOLUTION  4:  18 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  5:  19 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
UM TTTSOLUTION  6:  20 188(sub) 18(all), aP(44, 0)   10.27   80.95   86.45 104.68  92.09  90.39 pr:  69474.60, r:   69474.60
UM TTTSOLUTION  7:  21 169(sub) 16(all), aP(31, 0)    9.14   11.78   24.39  88.41  85.70  79.71 pr:   2576.71, r:    2576.71
Peak table: 500(sub) 32(all)
Best cell:   172 indexed, Niggli mC(39, 2):    81.99    10.44    87.44    89.96   102.34    89.16 prim:  36555.26, red:   73110.51
UM TTTSOLUTION  1:  22 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  23 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  3:  24 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  4:  25 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  5:  26 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
UM TTTSOLUTION  6:  27 188(sub) 18(all), aP(44, 0)   10.27   80.95   86.45 104.68  92.09  90.39 pr:  69474.60, r:   69474.60
UM TTTSOLUTION  7:  28 169(sub) 16(all), aP(31, 0)    9.14   11.78   24.39  88.41  85.70  79.71 pr:   2576.71, r:    2576.71
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTTSOLUTION  1:  29 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  30 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  3:  31 153(sub) 22(all), aP(44, 0)   10.42   14.19   21.76  92.50 101.12  91.42 pr:   3154.91, r:    3154.91
UM TTTSOLUTION  4:  32 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  5:  33 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  6:  34 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
UM TTTSOLUTION  7:  35 188(sub) 18(all), aP(44, 0)   10.27   80.95   86.45 104.68  92.09  90.39 pr:  69474.60, r:   69474.60
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTTSOLUTION  1:  36 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  37 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  3:  38 153(sub) 22(all), aP(44, 0)   10.42   14.19   21.76  92.50 101.12  91.42 pr:   3154.91, r:    3154.91
UM TTTSOLUTION  4:  39 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  5:  40 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  6:  41 151(sub) 18(all), aP(44, 0)   10.29   28.38   98.91  91.19  92.40  96.69 pr:  28645.11, r:   28645.11
UM TTTSOLUTION  7:  42 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTTSOLUTION  1:  43 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  44 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  3:  45 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  4:  46 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  5:  47 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
UM TTTSOLUTION  6:  48 186(sub) 18(all), aP(44, 0)   42.88   84.14   98.43 110.08  90.53  95.46 pr: 331703.76, r:  331703.76
UM TTTSOLUTION  7:  49 189(sub) 16(all), aP(31, 0)   11.17   11.67   20.84  79.71  76.84  80.03 pr:   2578.43, r:    2578.43
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  51 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  3:  52 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  4:  53 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  5:  54 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
UM TTTSOLUTION  6:  55 186(sub) 18(all), aP(44, 0)   42.88   84.14   98.43 110.08  90.53  95.46 pr: 331703.76, r:  331703.76
UM TTTSOLUTION  7:  56 156(sub) 16(all), mI(27, 2)   99.72   10.24  119.42  90.81  96.15  90.56 pr:  60580.21, r:  121160.41
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTTSOLUTION  1:  57 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  58 172(sub) 22(all), mC(39, 2)   81.99   10.44   87.44  89.96 102.34  89.16 pr:  36555.26, r:   73110.51
UM TTTSOLUTION  3:  59 179(sub) 20(all), aP(44, 0)   10.57  101.92  104.33 114.16  91.63  91.60 pr: 102429.06, r:  102429.06
UM TTTSOLUTION  4:  60 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  5:  61 205(sub) 18(all), aP(44, 0)   10.43   52.35   79.43 101.70  90.07  94.65 pr:  42325.57, r:   42325.57
UM TTTSOLUTION  6:  62 186(sub) 18(all), aP(44, 0)   42.88   84.14   98.43 110.08  90.53  95.46 pr: 331703.76, r:  331703.76
UM TTTSOLUTION  7:  63 156(sub) 16(all), mI(27, 2)   99.72   10.24  119.42  90.81  96.15  90.56 pr:  60580.21, r:  121160.41
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  65 190(sub) 22(all), aP(44, 0)   78.12   90.82  105.24 113.64 104.45  96.29 pr: 643518.90, r:  643518.90
UM TTTSOLUTION  3:  66 255(sub) 18(all), aP(44, 0)   10.35   19.84   52.33  91.30  91.94  93.09 pr:  10720.36, r:   10720.36
UM TTTSOLUTION  4:  67 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  5:  68 186(sub) 18(all), aP(44, 0)   42.88   84.14   98.43 110.08  90.53  95.46 pr: 331703.76, r:  331703.76
UM TTTSOLUTION  6:  69 200(sub) 18(all), aP(44, 0)   56.32   97.90  110.32 114.04  97.40  98.84 pr: 536417.77, r:  536417.77
UM TTTSOLUTION  7:  70 208(sub) 16(all), mC(39, 2)  104.42   10.44   79.44  90.01 101.74  89.17 pr:  42383.64, r:   84767.29
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTTSOLUTION  1:  71 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  72 190(sub) 22(all), aP(44, 0)   78.12   90.82  105.24 113.64 104.45  96.29 pr: 643518.90, r:  643518.90
UM TTTSOLUTION  3:  73 255(sub) 18(all), aP(44, 0)   10.35   19.84   52.33  91.30  91.94  93.09 pr:  10720.36, r:   10720.36
UM TTTSOLUTION  4:  74 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  5:  75 186(sub) 18(all), aP(44, 0)   42.88   84.14   98.43 110.08  90.53  95.46 pr: 331703.76, r:  331703.76
UM TTTSOLUTION  6:  76 200(sub) 18(all), aP(44, 0)   56.32   97.90  110.32 114.04  97.40  98.84 pr: 536417.77, r:  536417.77
UM TTTSOLUTION  7:  77 208(sub) 16(all), mC(39, 2)  104.42   10.44   79.44  90.01 101.74  89.17 pr:  42383.64, r:   84767.29
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  79 190(sub) 22(all), aP(44, 0)   78.12   90.82  105.24 113.64 104.45  96.29 pr: 643518.90, r:  643518.90
UM TTTSOLUTION  3:  80 180(sub) 20(all), mC(27, 2)   78.13   10.52  103.31  89.52 123.85  89.48 pr:  35240.54, r:   70481.07
UM TTTSOLUTION  4:  81 223(sub) 20(all), aP(31, 0)   10.26   19.72   21.93  81.61  82.90  83.93 pr:   4340.39, r:    4340.39
UM TTTSOLUTION  5:  82 200(sub) 20(all), aP(44, 0)   10.25   64.85   88.92  98.09  92.03  92.17 pr:  58458.34, r:   58458.34
UM TTTSOLUTION  6:  83 255(sub) 18(all), aP(44, 0)   10.35   19.84   52.33  91.30  91.94  93.09 pr:  10720.36, r:   10720.36
UM TTTSOLUTION  7:  84 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
UM TTTSOLUTION  1:  85 200(sub) 22(all), aP(44, 0)    8.23    9.92   10.35  93.15  95.41  94.96 pr:    836.64, r:     836.64
UM TTTSOLUTION  2:  86 190(sub) 22(all), aP(44, 0)   78.12   90.82  105.24 113.64 104.45  96.29 pr: 643518.90, r:  643518.90
UM TTTSOLUTION  3:  87 180(sub) 20(all), mC(27, 2)   78.13   10.52  103.31  89.52 123.85  89.48 pr:  35240.54, r:   70481.07
UM TTTSOLUTION  4:  88 223(sub) 20(all), aP(31, 0)   10.26   19.72   21.93  81.61  82.90  83.93 pr:   4340.39, r:    4340.39
UM TTTSOLUTION  5:  89 255(sub) 18(all), aP(44, 0)   10.35   19.84   52.33  91.30  91.94  93.09 pr:  10720.36, r:   10720.36
UM TTTSOLUTION  6:  90 189(sub) 18(all), aP(31, 0)   10.92   40.41   44.69  69.80  83.50  84.30 pr:  18342.68, r:   18342.68
UM TTTSOLUTION  7:  91 254(sub) 18(all), aP(44, 0)   10.28  102.29  105.54 117.17  90.25  91.85 pr:  98664.96, r:   98664.96
Peak table: 500(sub) 32(all)
Best cell:   200 indexed, Niggli aP(44, 0):     8.23     9.92    10.35    93.15    95.41    94.96 prim:    836.64, red:     836.64
Make subset: 0.00033
Make T-vectors: 0.04831
Make unit cell: 0.31282
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 22 obs out of 32 (total:32,skipped:0) (68.75%)
   UB - matrix:
       0.001301    0.000616    0.002270   (  0.000679    0.000087    0.000387 )
      -0.002787    0.000051    0.000788   (  0.000431    0.000056    0.000246 )
      -0.000026   -0.002470    0.000422   (  0.000408    0.000053    0.000233 )
   M - matrix:
       0.000008   -0.000001    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000006    0.000000   (  0.000001    0.000000    0.000000 )
       0.000002    0.000000    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       9.2(6)  10.24(19) 10.3(5)       
      94(4)   106(5)     82(5)   
      V = 921(60) 
UB fit with 22 obs out of 32 (total:32,skipped:0) (68.75%)
   UB - matrix:
       0.001559    0.000634    0.002324   (  0.000225    0.000022    0.000046 )
      -0.002287    0.000106    0.000888   (  0.000182    0.000018    0.000037 )
       0.000695   -0.002394    0.000566   (  0.000266    0.000026    0.000054 )
   M - matrix:
       0.000008   -0.000001    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000006    0.000000   (  0.000001    0.000000    0.000000 )
       0.000002    0.000000    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       9.2(6)  10.24(19) 10.3(5)       
      94(4)   106(5)     82(5)   
      V = 921(60) 
UB fit with 22 obs out of 32 (total:32,skipped:0) (68.75%)
   UB - matrix:
       0.001559    0.000634    0.002324   (  0.000225    0.000022    0.000046 )
      -0.002287    0.000106    0.000888   (  0.000182    0.000018    0.000037 )
       0.000695   -0.002394    0.000566   (  0.000266    0.000026    0.000054 )
   M - matrix:
       0.000008   -0.000001    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000006    0.000000   (  0.000001    0.000000    0.000000 )
       0.000002    0.000000    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       9.2(6)  10.24(19) 10.3(5)       
      94(4)   106(5)     82(5)   
      V = 921(60) 
Primitive unit cell refinement
UB fit with 22 obs out of 32 (total:32,skipped:0) (68.75%)
   UB - matrix:
       0.001559    0.000634    0.002324   (  0.000225    0.000022    0.000046 )
      -0.002287    0.000106    0.000888   (  0.000182    0.000018    0.000037 )
       0.000695   -0.002394    0.000566   (  0.000266    0.000026    0.000054 )
   M - matrix:
       0.000008   -0.000001    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000006    0.000000   (  0.000001    0.000000    0.000000 )
       0.000002    0.000000    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       9.2(6)  10.24(19) 10.3(5)       
      94(4)   106(5)     82(5)   
      V = 921(60) 
   UB - matrix:
      -0.001559   -0.000634    0.002324   (  0.000225    0.000022    0.000046 )
       0.002287   -0.000106    0.000888   (  0.000182    0.000018    0.000037 )
      -0.000695    0.002394    0.000566   (  0.000266    0.000026    0.000054 )
   M - matrix:
       0.000008   -0.000001   -0.000002   (  0.000001    0.000001    0.000001 )
      -0.000001    0.000006   -0.000000   (  0.000001    0.000000    0.000000 )
      -0.000002   -0.000000    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 22 obs out of 32 (total:32,skipped:0) (68.75%)
    unit cell:
       9.2(6) 10.24(19) 10.3(5)       
      86(4)   74(5)     82(5)   
      V = 921(60) 
   UB - matrix:
      -0.001663   -0.000639    0.002351   (  0.000164    0.000016    0.000032 )
       0.001918   -0.000135    0.000963   (  0.000157    0.000016    0.000031 )
      -0.001071    0.002365    0.000642   (  0.000198    0.000020    0.000039 )
   M - matrix:
       0.000008   -0.000002   -0.000003   (  0.000001    0.000000    0.000000 )
      -0.000002    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 26 (total:26,skipped:0) (50.00%)
    unit cell:
      10.3(6) 10.7(2) 10.4(5)       
      83(3)   66(5)   74(4)   
      V = 1007(60) 
   UB - matrix:
      -0.001875   -0.000657    0.002396   (  0.000173    0.000018    0.000033 )
       0.001921   -0.000135    0.000962   (  0.000127    0.000013    0.000024 )
      -0.001036    0.002368    0.000634   (  0.000162    0.000017    0.000031 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 26 (total:26,skipped:0) (50.00%)
    unit cell:
       10.0(5) 10.53(17) 10.6(5)       
      82(3)   63(5)     76(4)   
      V = 961(50) 
   UB - matrix:
      -0.001875   -0.000657    0.002396   (  0.000173    0.000018    0.000033 )
       0.001921   -0.000135    0.000962   (  0.000127    0.000013    0.000024 )
      -0.001036    0.002368    0.000634   (  0.000162    0.000017    0.000031 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000001    0.000000    0.000000 )
      -0.000001    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 26 (total:26,skipped:0) (50.00%)
    unit cell:
       10.0(5) 10.53(17) 10.6(5)       
      82(3)   63(5)     76(4)   
      V = 961(50) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:54 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:54 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: 89 peaks in the peak location table
89 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 12:07:54 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...
38 peak differences on 17 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 1726740474!
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:   1 143(sub) 22(all), aP(31, 0)    9.97   19.63   54.56  86.86  89.73  79.99 pr:  10501.77, r:   10501.77
UM TTTSOLUTION  2:   2 121(sub) 18(all), aP(44, 0)   10.36   10.55   11.40 106.92 111.60  96.37 pr:   1073.66, r:    1073.66
UM TTTSOLUTION  3:   3 128(sub) 18(all), aP(31, 0)   17.96   20.95   21.63  78.86  72.22  74.61 pr:   7415.05, r:    7415.05
UM TTTSOLUTION  4:   4 121(sub) 16(all), aP(44, 0)   10.70   23.18   23.34 107.85 101.18  93.70 pr:   5361.38, r:    5361.38
UM TTTSOLUTION  5:   5 165(sub) 16(all), aP(31, 0)   10.65   28.52   30.59  79.71  81.44  87.54 pr:   9039.94, r:    9039.94
UM TTTSOLUTION  6:   6 129(sub) 14(all), aP(31, 0)   10.77   15.73   21.25  84.86  79.13  84.91 pr:   3513.33, r:    3513.33
UM TTTSOLUTION  7:   7 123(sub) 14(all), aP(31, 0)   18.38   20.81   33.17  84.95  88.69  74.73 pr:  12195.66, r:   12195.66
Peak table: 500(sub) 38(all)
Best cell:   143 indexed, Niggli aP(31, 0):     9.97    19.63    54.56    86.86    89.73    79.99 prim:  10501.77, red:   10501.77
UM TTTSOLUTION  1:   8 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  2:   9 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  3:  10 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  4:  11 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  5:  12 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  6:  13 175(sub) 18(all), mC(10, 2)   14.87   14.00   50.41  89.41  92.63  90.28 pr:   5239.80, r:   10479.60
UM TTTSOLUTION  7:  14 196(sub) 16(all), mC(10, 2)   14.78   13.95  103.70  90.97  91.58  90.88 pr:  10687.41, r:   21374.81
Peak table: 500(sub) 38(all)
Best cell:   156 indexed, Niggli aP(44, 0):     9.94    10.26    68.15    91.72    93.50    92.89 prim:   6927.47, red:    6927.47
UM TTTSOLUTION  1:  15 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  16 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  17 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  4:  18 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  5:  19 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  6:  20 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  7:  21 159(sub) 20(all), aP(31, 0)    7.01    9.09   10.26  82.13  74.54  74.71 pr:    605.79, r:     605.79
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTTSOLUTION  1:  22 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  23 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  24 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  4:  25 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  5:  26 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  6:  27 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  7:  28 159(sub) 20(all), aP(31, 0)    7.01    9.09   10.26  82.13  74.54  74.71 pr:    605.79, r:     605.79
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTTSOLUTION  1:  29 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  30 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  31 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  4:  32 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  5:  33 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  6:  34 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  7:  35 159(sub) 20(all), aP(31, 0)    7.01    9.09   10.26  82.13  74.54  74.71 pr:    605.79, r:     605.79
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTTSOLUTION  1:  36 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  37 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  38 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  4:  39 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  5:  40 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  6:  41 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  7:  42 159(sub) 20(all), aP(31, 0)    7.01    9.09   10.26  82.13  74.54  74.71 pr:    605.79, r:     605.79
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  44 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  45 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  4:  46 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  5:  47 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  6:  48 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  7:  49 159(sub) 20(all), aP(31, 0)    7.01    9.09   10.26  82.13  74.54  74.71 pr:    605.79, r:     605.79
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTTSOLUTION  1:  50 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  51 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  52 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  4:  53 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  5:  54 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  6:  55 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  7:  56 159(sub) 20(all), aP(31, 0)    7.01    9.09   10.26  82.13  74.54  74.71 pr:    605.79, r:     605.79
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  58 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  59 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  4:  60 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  5:  61 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
UM TTTSOLUTION  6:  62 181(sub) 20(all), mC(10, 2)   14.93   14.08   23.16  89.84 104.37  90.10 pr:   2357.69, r:    4715.37
UM TTTSOLUTION  7:  63 159(sub) 20(all), aP(31, 0)    7.01    9.09   10.26  82.13  74.54  74.71 pr:    605.79, r:     605.79
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTTSOLUTION  1:  64 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  65 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  66 193(sub) 28(all), aP(44, 0)    6.40    6.77   10.37  90.65  94.70  97.58 pr:    443.52, r:     443.52
UM TTTSOLUTION  4:  67 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  5:  68 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  6:  69 168(sub) 22(all), aP(44, 0)    6.37    7.30    8.31 113.13  96.05  96.12 pr:    348.99, r:     348.99
UM TTTSOLUTION  7:  70 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  72 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  73 193(sub) 28(all), aP(44, 0)    6.40    6.77   10.37  90.65  94.70  97.58 pr:    443.52, r:     443.52
UM TTTSOLUTION  4:  74 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  5:  75 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  6:  76 168(sub) 22(all), aP(44, 0)    6.37    7.30    8.31 113.13  96.05  96.12 pr:    348.99, r:     348.99
UM TTTSOLUTION  7:  77 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
UM TTTSOLUTION  1:  78 206(sub) 32(all), mC(30, 2)   10.23  109.30    9.92  89.86  93.23  89.83 pr:   5537.67, r:   11075.35
UM TTTSOLUTION  2:  79 156(sub) 30(all), aP(44, 0)    9.94   10.26   68.15  91.72  93.50  92.89 pr:   6927.47, r:    6927.47
UM TTTSOLUTION  3:  80 193(sub) 28(all), aP(44, 0)    6.40    6.77   10.37  90.65  94.70  97.58 pr:    443.52, r:     443.52
UM TTTSOLUTION  4:  81 204(sub) 26(all), aP(44, 0)   10.18   10.24   12.42 100.71 108.22  93.41 pr:   1199.09, r:    1199.09
UM TTTSOLUTION  5:  82 152(sub) 24(all), aP(44, 0)    4.74    9.94   11.53 105.06  95.29  99.64 pr:    511.68, r:     511.68
UM TTTSOLUTION  6:  83 168(sub) 22(all), aP(44, 0)    6.37    7.30    8.31 113.13  96.05  96.12 pr:    348.99, r:     348.99
UM TTTSOLUTION  7:  84 170(sub) 22(all), aP(44, 0)   10.43   34.93   38.60 110.86  96.39  90.62 pr:  13039.62, r:   13039.62
Peak table: 500(sub) 38(all)
Best cell:   206 indexed, Niggli mC(30, 2):    10.23   109.30     9.92    89.86    93.23    89.83 prim:   5537.67, red:   11075.35
Make subset: 0.00031
Make T-vectors: 0.04055
Make unit cell: 0.25519
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 38 (total:38,skipped:0) (68.42%)
   UB - matrix:
      -0.000498    0.002159   -0.000246   (  0.000173    0.000018    0.000033 )
      -0.000305    0.001112    0.000388   (  0.000127    0.000013    0.000024 )
       0.002467    0.000431   -0.000003   (  0.000162    0.000017    0.000031 )
   M - matrix:
       0.000006   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(16) 10.3(4) 54(3)       
      90(4)     95(5)   86(3) 
      V = 5553(300) 
UB fit with 26 obs out of 38 (total:38,skipped:0) (68.42%)
   UB - matrix:
      -0.000498    0.002143   -0.000217   (  0.000003    0.000020    0.000035 )
      -0.000305    0.001100    0.000406   (  0.000003    0.000015    0.000027 )
       0.002466    0.000404    0.000045   (  0.000004    0.000026    0.000047 )
   M - matrix:
       0.000006   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(16) 10.3(4) 54(3)       
      90(4)     95(5)   86(3) 
      V = 5553(300) 
UB fit with 26 obs out of 38 (total:38,skipped:0) (68.42%)
   UB - matrix:
      -0.000498    0.002143   -0.000217   (  0.000003    0.000020    0.000035 )
      -0.000305    0.001100    0.000406   (  0.000003    0.000015    0.000027 )
       0.002466    0.000404    0.000045   (  0.000004    0.000026    0.000047 )
   M - matrix:
       0.000006   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(16) 10.3(4) 54(3)       
      90(4)     95(5)   86(3) 
      V = 5553(300) 
Primitive unit cell refinement
UB fit with 26 obs out of 38 (total:38,skipped:0) (68.42%)
   UB - matrix:
      -0.000498    0.002143   -0.000217   (  0.000003    0.000020    0.000035 )
      -0.000305    0.001100    0.000406   (  0.000003    0.000015    0.000027 )
       0.002466    0.000404    0.000045   (  0.000004    0.000026    0.000047 )
   M - matrix:
       0.000006   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       9.96(16) 10.3(4) 54(3)       
      90(4)     95(5)   86(3) 
      V = 5553(300) 
   No constraint
   UB - matrix:
      -0.000375   -0.000123   -0.002160   (  0.000010    0.000011    0.000013 )
      -0.000504    0.000200   -0.001105   (  0.000006    0.000007    0.000008 )
       0.002485   -0.000023   -0.000455   (  0.000016    0.000018    0.000022 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000375   -0.000123   -0.002160   (  0.000010    0.000011    0.000013 )
      -0.000504    0.000200   -0.001105   (  0.000006    0.000007    0.000008 )
       0.002485   -0.000023   -0.000455   (  0.000016    0.000018    0.000022 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000007    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000007 )
UB fit with 30 obs out of 38 (total:38,skipped:0) (78.95%)
    unit cell:
       9.98(13) 109(3) 10.2(3)       
      96(2)      93(3) 79(4)   
      V = 10836(300) 
    unit cell:
       10(5)  109(150) 10(6)        
      95(20)  93(7)   79(30) 
      V = 10836(17000) 
   No constraint
   UB - matrix:
      -0.000368   -0.000132   -0.002165   (  0.000016    0.000016    0.000020 )
      -0.000507    0.000200   -0.001100   (  0.000011    0.000011    0.000013 )
       0.002519   -0.000059   -0.000497   (  0.000019    0.000019    0.000024 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000368   -0.000132   -0.002165   (  0.000016    0.000016    0.000020 )
      -0.000507    0.000200   -0.001100   (  0.000011    0.000011    0.000013 )
       0.002519   -0.000059   -0.000497   (  0.000019    0.000019    0.000024 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000006    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000008 )
UB fit with 16 obs out of 29 (total:29,skipped:0) (55.17%)
    unit cell:
      10.21(18) 109(5) 10.3(4)       
      100(4)      94(3) 71(4)   
      V = 10636(500) 
    unit cell:
       10(6)  109(200) 10(7)        
      102(60)  94(17)  74(80) 
      V = 10636(20000) 
   No constraint
   UB - matrix:
      -0.000368   -0.000132   -0.002165   (  0.000016    0.000016    0.000020 )
      -0.000507    0.000200   -0.001100   (  0.000011    0.000011    0.000013 )
       0.002519   -0.000059   -0.000497   (  0.000019    0.000019    0.000024 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000368   -0.000132   -0.002165   (  0.000016    0.000016    0.000020 )
      -0.000507    0.000200   -0.001100   (  0.000011    0.000011    0.000013 )
       0.002519   -0.000059   -0.000497   (  0.000019    0.000019    0.000024 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000006    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000008 )
UB fit with 16 obs out of 29 (total:29,skipped:0) (55.17%)
    unit cell:
      10.21(18) 109(5) 10.3(4)       
      100(4)      94(3) 71(4)   
      V = 10636(500) 
    unit cell:
       10(6)  109(200) 10(7)         
      102(60)  95(20)  70(100) 
      V = 10636(20000) 
   No constraint
   UB - matrix:
      -0.000368   -0.000132   -0.002165   (  0.000016    0.000016    0.000020 )
      -0.000507    0.000200   -0.001100   (  0.000011    0.000011    0.000013 )
       0.002519   -0.000059   -0.000497   (  0.000019    0.000019    0.000024 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000368   -0.000132   -0.002165   (  0.000016    0.000016    0.000020 )
      -0.000507    0.000200   -0.001100   (  0.000011    0.000011    0.000013 )
       0.002519   -0.000059   -0.000497   (  0.000019    0.000019    0.000024 )
   M - matrix:
       0.000007   -0.000000    0.000000   (  0.000006    0.000000    0.000000 )
      -0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000006   (  0.000000    0.000000    0.000008 )
UB fit with 16 obs out of 29 (total:29,skipped:0) (55.17%)
    unit cell:
      10.21(18) 109(5) 10.3(4)       
      100(4)      94(3) 71(4)   
      V = 10636(500) 
    unit cell:
       10(6)  109(200) 10(7)         
      102(60)  95(20)  70(100) 
      V = 10636(20000) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:55 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:55 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: 99 peaks in the peak location table
99 peak locations are merged to 32 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 32 unindexed peaks to the CrysAlis peak table (32 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:55 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...
40 peak differences on 19 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 1726740475!
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 76(sub) 18(all), aP(44, 0)   10.52   25.42   34.10  96.62  93.97  91.99 pr:   9027.24, r:    9027.24
UM TTTSOLUTION  2:   2 90(sub) 16(all), aP(31, 0)   10.64   40.08   70.10  89.94  88.31  84.63 pr:  29749.45, r:   29749.45
Peak table: 500(sub) 40(all)
Best cell:    76 indexed, Niggli aP(44, 0):    10.52    25.42    34.10    96.62    93.97    91.99 prim:   9027.24, red:    9027.24
UM TTTSOLUTION  1:   3 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:   4 157(sub) 18(all), aP(44, 0)   10.88   11.08   72.29  91.25  92.08 101.97 pr:   8518.61, r:    8518.61
UM TTTSOLUTION  3:   5 127(sub) 18(all), aP(44, 0)   13.83   28.34   84.16  97.19  94.50  97.16 pr:  32327.11, r:   32327.11
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTTSOLUTION  1:   6 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:   7 157(sub) 18(all), aP(44, 0)   10.88   11.08   72.29  91.25  92.08 101.97 pr:   8518.61, r:    8518.61
UM TTTSOLUTION  3:   8 127(sub) 18(all), aP(44, 0)   13.83   28.34   84.16  97.19  94.50  97.16 pr:  32327.11, r:   32327.11
UM TTTSOLUTION  4:   9 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  5:  10 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  6:  11 126(sub) 16(all), aP(44, 0)   11.20   23.74   81.74  93.40  90.06  91.35 pr:  21701.56, r:   21701.56
UM TTTSOLUTION  7:  12 136(sub) 12(all), mC(28, 2)   11.14  160.46   11.41  89.33 104.38  89.03 pr:   9871.82, r:   19743.64
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTTSOLUTION  1:  13 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:  14 157(sub) 18(all), aP(44, 0)   10.88   11.08   72.29  91.25  92.08 101.97 pr:   8518.61, r:    8518.61
UM TTTSOLUTION  3:  15 127(sub) 18(all), aP(44, 0)   13.83   28.34   84.16  97.19  94.50  97.16 pr:  32327.11, r:   32327.11
UM TTTSOLUTION  4:  16 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  5:  17 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  6:  18 126(sub) 16(all), aP(44, 0)   11.20   23.74   81.74  93.40  90.06  91.35 pr:  21701.56, r:   21701.56
UM TTTSOLUTION  7:  19 126(sub) 16(all), aP(44, 0)   11.02   59.09   86.27  96.43  92.61  90.80 pr:  55781.84, r:   55781.84
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTTSOLUTION  1:  20 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:  21 157(sub) 18(all), aP(44, 0)   10.88   11.08   72.29  91.25  92.08 101.97 pr:   8518.61, r:    8518.61
UM TTTSOLUTION  3:  22 127(sub) 18(all), aP(44, 0)   13.83   28.34   84.16  97.19  94.50  97.16 pr:  32327.11, r:   32327.11
UM TTTSOLUTION  4:  23 112(sub) 18(all), aP(31, 0)   33.08   40.47   71.62  85.22  85.17  80.47 pr:  93984.38, r:   93984.38
UM TTTSOLUTION  5:  24 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  6:  25 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  7:  26 126(sub) 16(all), aP(44, 0)   11.20   23.74   81.74  93.40  90.06  91.35 pr:  21701.56, r:   21701.56
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:  28 110(sub) 20(all), mI(43, 2)   11.41  154.06   12.09  89.28 107.82  89.03 pr:  10111.41, r:   20222.81
UM TTTSOLUTION  3:  29 127(sub) 18(all), aP(44, 0)   13.83   28.34   84.16  97.19  94.50  97.16 pr:  32327.11, r:   32327.11
UM TTTSOLUTION  4:  30 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  5:  31 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  6:  32 126(sub) 16(all), aP(44, 0)   11.20   23.74   81.74  93.40  90.06  91.35 pr:  21701.56, r:   21701.56
UM TTTSOLUTION  7:  33 133(sub) 16(all), aP(44, 0)   40.19   46.44   54.34  91.59 102.72  97.85 pr:  97816.12, r:   97816.12
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTTSOLUTION  1:  34 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:  35 110(sub) 20(all), mI(43, 2)   11.41  154.06   12.09  89.28 107.82  89.03 pr:  10111.41, r:   20222.81
UM TTTSOLUTION  3:  36 127(sub) 18(all), aP(44, 0)   13.83   28.34   84.16  97.19  94.50  97.16 pr:  32327.11, r:   32327.11
UM TTTSOLUTION  4:  37 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  5:  38 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  6:  39 126(sub) 16(all), aP(44, 0)   11.20   23.74   81.74  93.40  90.06  91.35 pr:  21701.56, r:   21701.56
UM TTTSOLUTION  7:  40 133(sub) 16(all), aP(44, 0)   40.19   46.44   54.34  91.59 102.72  97.85 pr:  97816.12, r:   97816.12
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:  42 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  3:  43 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  4:  44 133(sub) 16(all), aP(44, 0)   40.19   46.44   54.34  91.59 102.72  97.85 pr:  97816.12, r:   97816.12
UM TTTSOLUTION  5:  45 185(sub) 12(all), mC(14, 2)   13.84   16.72   73.25  90.95  93.46  89.36 pr:   8458.66, r:   16917.31
UM TTTSOLUTION  6:  46 140(sub) 12(all), mP(33, 1)   13.84   29.58   60.68  90.37  93.69  90.44 pr:  24792.50, r:   24792.50
UM TTTSOLUTION  7:  47 144(sub) 10(all), aP(31, 0)   10.89   11.24   22.47  78.07  78.57  77.37 pr:   2593.23, r:    2593.23
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTTSOLUTION  1:  48 148(sub) 24(all), aP(31, 0)   10.46   10.99   11.04  69.74  62.12  82.18 pr:   1051.92, r:    1051.92
UM TTTSOLUTION  2:  49 152(sub) 24(all), aP(31, 0)   11.81   12.16   76.95  87.13  89.00  70.46 pr:  10407.58, r:   10407.58
UM TTTSOLUTION  3:  50 132(sub) 18(all), aP(44, 0)   13.83   28.36   83.86  96.95  93.66  97.00 pr:  32308.87, r:   32308.87
UM TTTSOLUTION  4:  51 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  5:  52 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  6:  53 133(sub) 16(all), aP(44, 0)   40.19   46.44   54.34  91.59 102.72  97.85 pr:  97816.12, r:   97816.12
UM TTTSOLUTION  7:  54 185(sub) 12(all), mC(14, 2)   13.84   16.72   73.25  90.95  93.46  89.36 pr:   8458.66, r:   16917.31
Peak table: 500(sub) 40(all)
Best cell:   148 indexed, Niggli aP(31, 0):    10.46    10.99    11.04    69.74    62.12    82.18 prim:   1051.92, red:    1051.92
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 189(sub) 26(all), aP(44, 0)    5.97    8.62    9.45 103.48 100.33  96.98 pr:    457.95, r:     457.95
UM TTTSOLUTION  2:  56 152(sub) 24(all), aP(31, 0)   11.81   12.16   76.95  87.13  89.00  70.46 pr:  10407.58, r:   10407.58
UM TTTSOLUTION  3:  57 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  4:  58 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  5:  59 133(sub) 16(all), aP(44, 0)   40.19   46.44   54.34  91.59 102.72  97.85 pr:  97816.12, r:   97816.12
UM TTTSOLUTION  6:  60 170(sub) 14(all), aP(44, 0)    5.77    8.68   22.87  93.64  90.90 101.94 pr:   1116.95, r:    1116.95
UM TTTSOLUTION  7:  61 142(sub) 14(all), aP(44, 0)   11.19   42.44   86.64  97.83  93.40  91.94 pr:  40665.65, r:   40665.65
Peak table: 500(sub) 40(all)
Best cell:   189 indexed, Niggli aP(44, 0):     5.97     8.62     9.45   103.48   100.33    96.98 prim:    457.95, red:     457.95
UM TTTSOLUTION  1:  62 189(sub) 26(all), aP(44, 0)    5.97    8.62    9.45 103.48 100.33  96.98 pr:    457.95, r:     457.95
UM TTTSOLUTION  2:  63 152(sub) 24(all), aP(31, 0)   11.81   12.16   76.95  87.13  89.00  70.46 pr:  10407.58, r:   10407.58
UM TTTSOLUTION  3:  64 165(sub) 18(all), aP(31, 0)   10.98   11.29   70.63  89.30  87.20  76.76 pr:   8515.23, r:    8515.23
UM TTTSOLUTION  4:  65 143(sub) 18(all), aP(44, 0)   13.83   28.50   83.45  95.82  92.82  96.78 pr:  32431.47, r:   32431.47
UM TTTSOLUTION  5:  66 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  6:  67 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  7:  68 141(sub) 16(all), aP(44, 0)    5.77    7.74   12.42 101.48 100.47 105.79 pr:    506.15, r:     506.15
Peak table: 500(sub) 40(all)
Best cell:   189 indexed, Niggli aP(44, 0):     5.97     8.62     9.45   103.48   100.33    96.98 prim:    457.95, red:     457.95
UM TTTSOLUTION  1:  69 189(sub) 26(all), aP(44, 0)    5.97    8.62    9.45 103.48 100.33  96.98 pr:    457.95, r:     457.95
UM TTTSOLUTION  2:  70 152(sub) 24(all), aP(31, 0)   11.81   12.16   76.95  87.13  89.00  70.46 pr:  10407.58, r:   10407.58
UM TTTSOLUTION  3:  71 143(sub) 18(all), aP(44, 0)   13.83   28.50   83.45  95.82  92.82  96.78 pr:  32431.47, r:   32431.47
UM TTTSOLUTION  4:  72 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  5:  73 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  6:  74 141(sub) 16(all), aP(44, 0)    5.77    7.74   12.42 101.48 100.47 105.79 pr:    506.15, r:     506.15
UM TTTSOLUTION  7:  75 142(sub) 16(all), aP(44, 0)   37.96   44.71   48.97 100.92  93.07  94.34 pr:  81189.13, r:   81189.13
Peak table: 500(sub) 40(all)
Best cell:   189 indexed, Niggli aP(44, 0):     5.97     8.62     9.45   103.48   100.33    96.98 prim:    457.95, red:     457.95
UM TTTSOLUTION  1:  76 189(sub) 26(all), aP(44, 0)    5.97    8.62    9.45 103.48 100.33  96.98 pr:    457.95, r:     457.95
UM TTTSOLUTION  2:  77 152(sub) 24(all), aP(31, 0)   11.81   12.16   76.95  87.13  89.00  70.46 pr:  10407.58, r:   10407.58
UM TTTSOLUTION  3:  78 143(sub) 18(all), aP(44, 0)   13.83   28.50   83.45  95.82  92.82  96.78 pr:  32431.47, r:   32431.47
UM TTTSOLUTION  4:  79 145(sub) 16(all), mC(30, 2)   10.61  155.34   10.00  90.33 113.70  89.35 pr:   7541.07, r:   15082.14
UM TTTSOLUTION  5:  80 136(sub) 16(all), mC(30, 2)   13.85  168.37   11.08  89.18 103.87  89.28 pr:  12542.57, r:   25085.13
UM TTTSOLUTION  6:  81 141(sub) 16(all), aP(44, 0)    5.77    7.74   12.42 101.48 100.47 105.79 pr:    506.15, r:     506.15
UM TTTSOLUTION  7:  82 142(sub) 16(all), aP(44, 0)   37.96   44.71   48.97 100.92  93.07  94.34 pr:  81189.13, r:   81189.13
Peak table: 500(sub) 40(all)
Best cell:   189 indexed, Niggli aP(44, 0):     5.97     8.62     9.45   103.48   100.33    96.98 prim:    457.95, red:     457.95
Make subset: 0.00031
Make T-vectors: 0.05768
Make unit cell: 0.23880
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 40 (total:40,skipped:0) (60.00%)
   UB - matrix:
       0.000822   -0.000598    0.002501   (  0.000016    0.000016    0.000020 )
       0.002906    0.002567    0.001001   (  0.000011    0.000011    0.000013 )
      -0.003114    0.001515    0.000756   (  0.000019    0.000019    0.000024 )
   M - matrix:
       0.000018    0.000002    0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000011    0.000003   (  0.000001    0.000001    0.000000 )
       0.000004    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.3(3)   8.1(3) 10.4(3)       
      108(3)   107(3)   94(3)   
      V = 471(30) 
UB fit with 24 obs out of 40 (total:40,skipped:0) (60.00%)
   UB - matrix:
       0.001051   -0.000312    0.002426   (  0.000121    0.000152    0.000036 )
       0.002991    0.002699    0.000973   (  0.000110    0.000138    0.000033 )
      -0.002790    0.001926    0.000645   (  0.000146    0.000183    0.000044 )
   M - matrix:
       0.000018    0.000002    0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000011    0.000003   (  0.000001    0.000001    0.000000 )
       0.000004    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.3(3)   8.1(3) 10.4(3)       
      108(3)   107(3)   94(3)   
      V = 471(30) 
UB fit with 26 obs out of 40 (total:40,skipped:0) (65.00%)
   UB - matrix:
       0.001051   -0.000312    0.002426   (  0.000121    0.000152    0.000036 )
       0.002991    0.002699    0.000973   (  0.000110    0.000138    0.000033 )
      -0.002790    0.001926    0.000645   (  0.000146    0.000183    0.000044 )
   M - matrix:
       0.000018    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.4(3)   7.8(3) 10.9(3)       
      110(3)   109(3)   94(3)   
      V = 473(20) 
Primitive unit cell refinement
UB fit with 24 obs out of 40 (total:40,skipped:0) (60.00%)
   UB - matrix:
       0.001051   -0.000312    0.002426   (  0.000121    0.000152    0.000036 )
       0.002991    0.002699    0.000973   (  0.000110    0.000138    0.000033 )
      -0.002790    0.001926    0.000645   (  0.000146    0.000183    0.000044 )
   M - matrix:
       0.000018    0.000002    0.000004   (  0.000001    0.000001    0.000000 )
       0.000002    0.000011    0.000003   (  0.000001    0.000001    0.000000 )
       0.000004    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.3(3)   8.1(3) 10.4(3)       
      108(3)   107(3)   94(3)   
      V = 471(30) 
   UB - matrix:
       0.001192   -0.000138    0.002382   (  0.000127    0.000160    0.000038 )
       0.003086    0.002816    0.000943   (  0.000108    0.000135    0.000032 )
      -0.002672    0.002072    0.000608   (  0.000141    0.000177    0.000042 )
   M - matrix:
       0.000018    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 40 (total:40,skipped:0) (65.00%)
    unit cell:
        6.4(3)   7.8(3) 10.9(3)       
      110(3)   109(3)   94(3)   
      V = 473(20) 
   UB - matrix:
       0.001191   -0.000120    0.002391   (  0.000119    0.000149    0.000035 )
       0.003023    0.002757    0.000961   (  0.000081    0.000101    0.000024 )
      -0.002689    0.002071    0.000615   (  0.000087    0.000109    0.000026 )
   M - matrix:
       0.000018    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 32 (total:32,skipped:0) (65.62%)
    unit cell:
        6.40(17)   7.9(2) 10.9(3)       
      111(3)     109(3)   92(2)   
      V = 481(20) 
   UB - matrix:
       0.001191   -0.000120    0.002391   (  0.000119    0.000149    0.000035 )
       0.003023    0.002757    0.000961   (  0.000081    0.000101    0.000024 )
      -0.002689    0.002071    0.000615   (  0.000087    0.000109    0.000026 )
   M - matrix:
       0.000018    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 32 (total:32,skipped:0) (65.62%)
    unit cell:
        6.40(17)   7.9(2) 10.9(3)       
      111(3)     109(3)   92(2)   
      V = 481(20) 
   UB - matrix:
       0.001191   -0.000120    0.002391   (  0.000119    0.000149    0.000035 )
       0.003023    0.002757    0.000961   (  0.000081    0.000101    0.000024 )
      -0.002689    0.002071    0.000615   (  0.000087    0.000109    0.000026 )
   M - matrix:
       0.000018    0.000003    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000004    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 32 (total:32,skipped:0) (65.62%)
    unit cell:
        6.40(17)   7.9(2) 10.9(3)       
      111(3)     109(3)   92(2)   
      V = 481(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:56 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: 106 peaks in the peak location table
106 peak locations are merged to 32 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 32 unindexed peaks to the CrysAlis peak table (32 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:56 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...
36 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 1726740476!
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:   1 172(sub) 14(all), aP(31, 0)   38.99   40.83   44.98  89.84  66.43  82.78 pr:  65010.92, r:   65010.92
UM TTTSOLUTION  2:   2 141(sub) 14(all), mI(37, 2)   74.56   12.23  167.83  89.63  92.26  89.56 pr:  76448.85, r:  152897.71
UM TTTSOLUTION  3:   3 159(sub) 12(all), mC(39, 2)  114.55   12.26   74.35  89.41  95.70  89.17 pr:  51929.66, r:  103859.31
UM TTTSOLUTION  4:   4 159(sub) 12(all), aP(44, 0)    4.88    7.33   28.47  90.32  91.83 101.47 pr:    996.28, r:     996.28
UM TTTSOLUTION  5:   5 139(sub) 12(all), aP(31, 0)   12.29   53.06   57.52  65.09  84.87  89.14 pr:  33867.65, r:   33867.65
UM TTTSOLUTION  6:   6 144(sub) 12(all), aP(44, 0)   29.23   30.35   45.37 105.67  97.01  95.67 pr:  38086.85, r:   38086.85
UM TTTSOLUTION  7:   7 133(sub) 12(all), aP(44, 0)   42.81   47.74   50.56 107.47 100.65 107.21 pr:  89811.09, r:   89811.09
Peak table: 500(sub) 36(all)
Best cell:   172 indexed, Niggli aP(31, 0):    38.99    40.83    44.98    89.84    66.43    82.78 prim:  65010.92, red:   65010.92
UM TTTSOLUTION  1:   8 149(sub) 18(all), aP(44, 0)   20.98   21.95   59.89  91.88  90.61 102.67 pr:  26891.04, r:   26891.04
UM TTTSOLUTION  2:   9 149(sub) 16(all), aP(31, 0)   16.15   19.65   36.26  81.89  88.58  66.73 pr:  10457.49, r:   10457.49
UM TTTSOLUTION  3:  10 197(sub) 16(all), aP(31, 0)   30.09   36.73   38.77  83.78  77.02  72.58 pr:  39809.99, r:   39809.99
UM TTTSOLUTION  4:  11 163(sub) 16(all), aP(31, 0)   29.87   39.22   40.53  74.54  74.81  76.87 pr:  43522.35, r:   43522.35
UM TTTSOLUTION  5:  12 141(sub) 14(all), mI(37, 2)   74.56   12.23  167.83  89.63  92.26  89.56 pr:  76448.85, r:  152897.71
UM TTTSOLUTION  6:  13 164(sub) 14(all), aP(44, 0)   12.26   29.77   35.08 100.45  99.10  96.21 pr:  12303.19, r:   12303.19
UM TTTSOLUTION  7:  14 172(sub) 14(all), aP(31, 0)   38.99   40.83   44.98  89.84  66.43  82.78 pr:  65010.92, r:   65010.92
Peak table: 500(sub) 36(all)
Best cell:   149 indexed, Niggli aP(44, 0):    20.98    21.95    59.89    91.88    90.61   102.67 prim:  26891.04, red:   26891.04
UM TTTSOLUTION  1:  15 149(sub) 18(all), aP(44, 0)   20.98   21.95   59.89  91.88  90.61 102.67 pr:  26891.04, r:   26891.04
UM TTTSOLUTION  2:  16 149(sub) 16(all), aP(31, 0)   16.15   19.65   36.26  81.89  88.58  66.73 pr:  10457.49, r:   10457.49
UM TTTSOLUTION  3:  17 144(sub) 16(all), aP(44, 0)   16.20   26.44   34.93 103.35 100.62  91.05 pr:  14274.46, r:   14274.46
UM TTTSOLUTION  4:  18 197(sub) 16(all), aP(31, 0)   30.09   36.73   38.77  83.78  77.02  72.58 pr:  39809.99, r:   39809.99
UM TTTSOLUTION  5:  19 163(sub) 16(all), aP(31, 0)   29.87   39.22   40.53  74.54  74.81  76.87 pr:  43522.35, r:   43522.35
UM TTTSOLUTION  6:  20 141(sub) 14(all), mI(37, 2)   74.56   12.23  167.83  89.63  92.26  89.56 pr:  76448.85, r:  152897.71
UM TTTSOLUTION  7:  21 164(sub) 14(all), aP(44, 0)   12.26   29.77   35.08 100.45  99.10  96.21 pr:  12303.19, r:   12303.19
Peak table: 500(sub) 36(all)
Best cell:   149 indexed, Niggli aP(44, 0):    20.98    21.95    59.89    91.88    90.61   102.67 prim:  26891.04, red:   26891.04
UM TTTSOLUTION  1:  22 168(sub) 18(all), aP(44, 0)   11.68   29.92   39.19 103.09  91.23  93.22 pr:  13305.14, r:   13305.14
UM TTTSOLUTION  2:  23 149(sub) 18(all), aP(44, 0)   20.98   21.95   59.89  91.88  90.61 102.67 pr:  26891.04, r:   26891.04
UM TTTSOLUTION  3:  24 149(sub) 16(all), aP(31, 0)   16.15   19.65   36.26  81.89  88.58  66.73 pr:  10457.49, r:   10457.49
UM TTTSOLUTION  4:  25 197(sub) 16(all), aP(31, 0)   30.09   36.73   38.77  83.78  77.02  72.58 pr:  39809.99, r:   39809.99
UM TTTSOLUTION  5:  26 163(sub) 16(all), aP(31, 0)   29.87   39.22   40.53  74.54  74.81  76.87 pr:  43522.35, r:   43522.35
UM TTTSOLUTION  6:  27 141(sub) 14(all), mI(37, 2)   74.56   12.23  167.83  89.63  92.26  89.56 pr:  76448.85, r:  152897.71
UM TTTSOLUTION  7:  28 164(sub) 14(all), aP(44, 0)   12.26   29.77   35.08 100.45  99.10  96.21 pr:  12303.19, r:   12303.19
Peak table: 500(sub) 36(all)
Best cell:   168 indexed, Niggli aP(44, 0):    11.68    29.92    39.19   103.09    91.23    93.22 prim:  13305.14, red:   13305.14
UM TTTSOLUTION  1:  29 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  2:  30 176(sub) 24(all), aP(44, 0)   10.93   13.87   14.61 111.15  92.81 104.87 pr:   1970.57, r:    1970.57
UM TTTSOLUTION  3:  31 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  4:  32 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  5:  33 168(sub) 18(all), aP(44, 0)   11.68   29.92   39.19 103.09  91.23  93.22 pr:  13305.14, r:   13305.14
UM TTTSOLUTION  6:  34 149(sub) 18(all), aP(44, 0)   20.98   21.95   59.89  91.88  90.61 102.67 pr:  26891.04, r:   26891.04
UM TTTSOLUTION  7:  35 159(sub) 16(all), aP(31, 0)   11.00   17.40   26.77  78.10  87.60  77.71 pr:   4901.68, r:    4901.68
Peak table: 500(sub) 36(all)
Best cell:   145 indexed, Niggli aP(44, 0):     6.13     8.54    10.63   112.01   103.91    93.17 prim:    494.30, red:     494.30
UM TTTSOLUTION  1:  36 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  2:  37 176(sub) 24(all), aP(44, 0)   10.93   13.87   14.61 111.15  92.81 104.87 pr:   1970.57, r:    1970.57
UM TTTSOLUTION  3:  38 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  4:  39 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  5:  40 143(sub) 20(all), aP(44, 0)   12.56   27.85   31.68 111.07  93.06  93.47 pr:  10288.44, r:   10288.44
UM TTTSOLUTION  6:  41 168(sub) 18(all), aP(44, 0)   11.68   29.92   39.19 103.09  91.23  93.22 pr:  13305.14, r:   13305.14
UM TTTSOLUTION  7:  42 149(sub) 18(all), aP(44, 0)   20.98   21.95   59.89  91.88  90.61 102.67 pr:  26891.04, r:   26891.04
Peak table: 500(sub) 36(all)
Best cell:   145 indexed, Niggli aP(44, 0):     6.13     8.54    10.63   112.01   103.91    93.17 prim:    494.30, red:     494.30
UM TTTSOLUTION  1:  43 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  2:  44 176(sub) 24(all), aP(44, 0)   10.93   13.87   14.61 111.15  92.81 104.87 pr:   1970.57, r:    1970.57
UM TTTSOLUTION  3:  45 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  4:  46 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  5:  47 143(sub) 20(all), aP(44, 0)   12.56   27.85   31.68 111.07  93.06  93.47 pr:  10288.44, r:   10288.44
UM TTTSOLUTION  6:  48 168(sub) 18(all), aP(44, 0)   11.68   29.92   39.19 103.09  91.23  93.22 pr:  13305.14, r:   13305.14
UM TTTSOLUTION  7:  49 149(sub) 18(all), aP(44, 0)   20.98   21.95   59.89  91.88  90.61 102.67 pr:  26891.04, r:   26891.04
Peak table: 500(sub) 36(all)
Best cell:   145 indexed, Niggli aP(44, 0):     6.13     8.54    10.63   112.01   103.91    93.17 prim:    494.30, red:     494.30
UM TTTSOLUTION  1:  50 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  2:  51 176(sub) 24(all), aP(44, 0)   10.93   13.87   14.61 111.15  92.81 104.87 pr:   1970.57, r:    1970.57
UM TTTSOLUTION  3:  52 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  4:  53 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  5:  54 143(sub) 20(all), aP(44, 0)   12.56   27.85   31.68 111.07  93.06  93.47 pr:  10288.44, r:   10288.44
UM TTTSOLUTION  6:  55 168(sub) 18(all), aP(44, 0)   11.68   29.92   39.19 103.09  91.23  93.22 pr:  13305.14, r:   13305.14
UM TTTSOLUTION  7:  56 149(sub) 18(all), aP(44, 0)   20.98   21.95   59.89  91.88  90.61 102.67 pr:  26891.04, r:   26891.04
Peak table: 500(sub) 36(all)
Best cell:   145 indexed, Niggli aP(44, 0):     6.13     8.54    10.63   112.01   103.91    93.17 prim:    494.30, red:     494.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 199(sub) 26(all), aP(44, 0)    6.55    6.85   10.36 107.82 101.43  97.24 pr:    424.97, r:     424.97
UM TTTSOLUTION  2:  58 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  3:  59 150(sub) 22(all), aP(44, 0)   12.60   13.85   33.82  95.00 100.23 101.76 pr:   5637.12, r:    5637.12
UM TTTSOLUTION  4:  60 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  5:  61 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  6:  62 143(sub) 20(all), aP(44, 0)   12.56   27.85   31.68 111.07  93.06  93.47 pr:  10288.44, r:   10288.44
UM TTTSOLUTION  7:  63 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
Peak table: 500(sub) 36(all)
Best cell:   199 indexed, Niggli aP(44, 0):     6.55     6.85    10.36   107.82   101.43    97.24 prim:    424.97, red:     424.97
UM TTTSOLUTION  1:  64 199(sub) 26(all), aP(44, 0)    6.55    6.85   10.36 107.82 101.43  97.24 pr:    424.97, r:     424.97
UM TTTSOLUTION  2:  65 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  3:  66 150(sub) 22(all), aP(44, 0)   12.60   13.85   33.82  95.00 100.23 101.76 pr:   5637.12, r:    5637.12
UM TTTSOLUTION  4:  67 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  5:  68 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  6:  69 143(sub) 20(all), aP(44, 0)   12.56   27.85   31.68 111.07  93.06  93.47 pr:  10288.44, r:   10288.44
UM TTTSOLUTION  7:  70 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
Peak table: 500(sub) 36(all)
Best cell:   199 indexed, Niggli aP(44, 0):     6.55     6.85    10.36   107.82   101.43    97.24 prim:    424.97, red:     424.97
UM TTTSOLUTION  1:  71 199(sub) 26(all), aP(44, 0)    6.55    6.85   10.36 107.82 101.43  97.24 pr:    424.97, r:     424.97
UM TTTSOLUTION  2:  72 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  3:  73 150(sub) 22(all), aP(44, 0)   12.60   13.85   33.82  95.00 100.23 101.76 pr:   5637.12, r:    5637.12
UM TTTSOLUTION  4:  74 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  5:  75 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  6:  76 143(sub) 20(all), aP(44, 0)   12.56   27.85   31.68 111.07  93.06  93.47 pr:  10288.44, r:   10288.44
UM TTTSOLUTION  7:  77 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
Peak table: 500(sub) 36(all)
Best cell:   199 indexed, Niggli aP(44, 0):     6.55     6.85    10.36   107.82   101.43    97.24 prim:    424.97, red:     424.97
UM TTTSOLUTION  1:  78 199(sub) 26(all), aP(44, 0)    6.55    6.85   10.36 107.82 101.43  97.24 pr:    424.97, r:     424.97
UM TTTSOLUTION  2:  79 145(sub) 26(all), aP(44, 0)    6.13    8.54   10.63 112.01 103.91  93.17 pr:    494.30, r:     494.30
UM TTTSOLUTION  3:  80 150(sub) 22(all), aP(44, 0)   12.60   13.85   33.82  95.00 100.23 101.76 pr:   5637.12, r:    5637.12
UM TTTSOLUTION  4:  81 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  5:  82 146(sub) 20(all), aP(44, 0)   10.87   12.54   14.46 113.18  90.56 103.53 pr:   1751.21, r:    1751.21
UM TTTSOLUTION  6:  83 143(sub) 20(all), aP(44, 0)   12.56   27.85   31.68 111.07  93.06  93.47 pr:  10288.44, r:   10288.44
UM TTTSOLUTION  7:  84 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
Peak table: 500(sub) 36(all)
Best cell:   199 indexed, Niggli aP(44, 0):     6.55     6.85    10.36   107.82   101.43    97.24 prim:    424.97, red:     424.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  85 199(sub) 26(all), aP(44, 0)    6.55    6.85   10.36 107.82 101.43  97.24 pr:    424.97, r:     424.97
UM TTTSOLUTION  2:  86 208(sub) 26(all), aP(31, 0)    9.93   10.25   44.46  84.54  88.26  86.73 pr:   4496.75, r:    4496.75
UM TTTSOLUTION  3:  87 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  4:  88 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
UM TTTSOLUTION  5:  89 185(sub) 16(all), aP(31, 0)   14.67   24.15   27.39  67.38  84.86  80.53 pr:   8835.07, r:    8835.07
UM TTTSOLUTION  6:  90 189(sub) 16(all), aP(44, 0)   13.86   24.81   36.49 100.87  94.19  90.77 pr:  12283.35, r:   12283.35
UM TTTSOLUTION  7:  91 168(sub) 16(all), aP(31, 0)   22.24   40.36   43.57  64.82  78.24  77.91 pr:  34308.00, r:   34308.00
Peak table: 500(sub) 36(all)
Best cell:   199 indexed, Niggli aP(44, 0):     6.55     6.85    10.36   107.82   101.43    97.24 prim:    424.97, red:     424.97
UM TTTSOLUTION  1:  92 199(sub) 26(all), aP(44, 0)    6.55    6.85   10.36 107.82 101.43  97.24 pr:    424.97, r:     424.97
UM TTTSOLUTION  2:  93 208(sub) 26(all), aP(31, 0)    9.93   10.25   44.46  84.54  88.26  86.73 pr:   4496.75, r:    4496.75
UM TTTSOLUTION  3:  94 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  4:  95 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
UM TTTSOLUTION  5:  96 157(sub) 16(all), aP(44, 0)   14.65   21.72   24.27 104.48  92.22 107.58 pr:   7075.05, r:    7075.05
UM TTTSOLUTION  6:  97 168(sub) 16(all), aP(31, 0)   22.24   40.36   43.57  64.82  78.24  77.91 pr:  34308.00, r:   34308.00
UM TTTSOLUTION  7:  98 220(sub) 14(all), aP(31, 0)    5.02   11.22   13.84  76.63  84.96  87.53 pr:    754.85, r:     754.85
Peak table: 500(sub) 36(all)
Best cell:   199 indexed, Niggli aP(44, 0):     6.55     6.85    10.36   107.82   101.43    97.24 prim:    424.97, red:     424.97
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  99 199(sub) 26(all), aP(44, 0)    6.55    6.85   10.36 107.82 101.43  97.24 pr:    424.97, r:     424.97
UM TTTSOLUTION  2: 100 208(sub) 26(all), aP(31, 0)    9.93   10.25   44.46  84.54  88.26  86.73 pr:   4496.75, r:    4496.75
UM TTTSOLUTION  3: 101 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  4: 102 208(sub) 20(all), aP(44, 0)   22.26   45.22   89.91  98.64  94.09  91.29 pr:  89188.00, r:   89188.00
UM TTTSOLUTION  5: 103 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
UM TTTSOLUTION  6: 104 157(sub) 16(all), aP(44, 0)   14.65   21.72   24.27 104.48  92.22 107.58 pr:   7075.05, r:    7075.05
UM TTTSOLUTION  7: 105 193(sub) 16(all), aP(44, 0)   13.87   24.60   36.74 100.54  94.52  91.24 pr:  12275.11, r:   12275.11
Peak table: 500(sub) 36(all)
Best cell:   199 indexed, Niggli aP(44, 0):     6.55     6.85    10.36   107.82   101.43    97.24 prim:    424.97, red:     424.97
UM TTTSOLUTION  1: 106 223(sub) 26(all), aP(44, 0)    6.66    7.09   10.45 109.18 102.63  93.95 pr:    449.30, r:     449.30
UM TTTSOLUTION  2: 107 208(sub) 26(all), aP(31, 0)    9.93   10.25   44.46  84.54  88.26  86.73 pr:   4496.75, r:    4496.75
UM TTTSOLUTION  3: 108 189(sub) 22(all), aP(44, 0)    4.95    8.27   13.85 106.56  94.22  97.54 pr:    535.39, r:     535.39
UM TTTSOLUTION  4: 109 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  5: 110 208(sub) 20(all), aP(44, 0)   22.26   45.22   89.91  98.64  94.09  91.29 pr:  89188.00, r:   89188.00
UM TTTSOLUTION  6: 111 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
UM TTTSOLUTION  7: 112 157(sub) 16(all), aP(44, 0)   14.65   21.72   24.27 104.48  92.22 107.58 pr:   7075.05, r:    7075.05
Peak table: 500(sub) 36(all)
Best cell:   223 indexed, Niggli aP(44, 0):     6.66     7.09    10.45   109.18   102.63    93.95 prim:    449.30, red:     449.30
UM TTTSOLUTION  1: 113 223(sub) 26(all), aP(44, 0)    6.66    7.09   10.45 109.18 102.63  93.95 pr:    449.30, r:     449.30
UM TTTSOLUTION  2: 114 208(sub) 26(all), aP(31, 0)    9.93   10.25   44.46  84.54  88.26  86.73 pr:   4496.75, r:    4496.75
UM TTTSOLUTION  3: 115 189(sub) 22(all), aP(44, 0)    4.95    8.27   13.85 106.56  94.22  97.54 pr:    535.39, r:     535.39
UM TTTSOLUTION  4: 116 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  5: 117 208(sub) 20(all), aP(44, 0)   22.26   45.22   89.91  98.64  94.09  91.29 pr:  89188.00, r:   89188.00
UM TTTSOLUTION  6: 118 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
UM TTTSOLUTION  7: 119 157(sub) 16(all), aP(44, 0)   14.65   21.72   24.27 104.48  92.22 107.58 pr:   7075.05, r:    7075.05
Peak table: 500(sub) 36(all)
Best cell:   223 indexed, Niggli aP(44, 0):     6.66     7.09    10.45   109.18   102.63    93.95 prim:    449.30, red:     449.30
UM TTTSOLUTION  1: 120 223(sub) 26(all), aP(44, 0)    6.66    7.09   10.45 109.18 102.63  93.95 pr:    449.30, r:     449.30
UM TTTSOLUTION  2: 121 208(sub) 26(all), aP(31, 0)    9.93   10.25   44.46  84.54  88.26  86.73 pr:   4496.75, r:    4496.75
UM TTTSOLUTION  3: 122 189(sub) 22(all), aP(44, 0)    4.95    8.27   13.85 106.56  94.22  97.54 pr:    535.39, r:     535.39
UM TTTSOLUTION  4: 123 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  5: 124 208(sub) 20(all), aP(44, 0)   22.26   45.22   89.91  98.64  94.09  91.29 pr:  89188.00, r:   89188.00
UM TTTSOLUTION  6: 125 197(sub) 18(all), aP(31, 0)   12.55   13.85   14.31  61.18  66.52  75.38 pr:   1994.48, r:    1994.48
UM TTTSOLUTION  7: 126 157(sub) 16(all), aP(44, 0)   14.65   21.72   24.27 104.48  92.22 107.58 pr:   7075.05, r:    7075.05
Peak table: 500(sub) 36(all)
Best cell:   223 indexed, Niggli aP(44, 0):     6.66     7.09    10.45   109.18   102.63    93.95 prim:    449.30, red:     449.30
UM TTTSOLUTION  1: 127 223(sub) 26(all), aP(44, 0)    6.66    7.09   10.45 109.18 102.63  93.95 pr:    449.30, r:     449.30
UM TTTSOLUTION  2: 128 221(sub) 26(all), aP(44, 0)    7.64   10.78   13.16 110.11  91.60 109.00 pr:    950.15, r:     950.15
UM TTTSOLUTION  3: 129 208(sub) 26(all), aP(31, 0)    9.93   10.25   44.46  84.54  88.26  86.73 pr:   4496.75, r:    4496.75
UM TTTSOLUTION  4: 130 189(sub) 22(all), aP(44, 0)    4.95    8.27   13.85 106.56  94.22  97.54 pr:    535.39, r:     535.39
UM TTTSOLUTION  5: 131 168(sub) 22(all), aP(44, 0)   10.94   22.36   27.19 101.88  98.09  95.32 pr:   6390.71, r:    6390.71
UM TTTSOLUTION  6: 132 173(sub) 20(all), aP(31, 0)    7.61   13.80   30.40  85.06  86.72  74.33 pr:   3060.99, r:    3060.99
UM TTTSOLUTION  7: 133 208(sub) 20(all), aP(44, 0)   22.26   45.22   89.91  98.64  94.09  91.29 pr:  89188.00, r:   89188.00
Peak table: 500(sub) 36(all)
Best cell:   223 indexed, Niggli aP(44, 0):     6.66     7.09    10.45   109.18   102.63    93.95 prim:    449.30, red:     449.30
Make subset: 0.00031
Make T-vectors: 0.07257
Make unit cell: 0.46048
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 36 (total:36,skipped:0) (72.22%)
   UB - matrix:
       0.001294    0.002643    0.002404   (  0.000119    0.000149    0.000035 )
      -0.002217   -0.001969    0.000928   (  0.000081    0.000101    0.000024 )
       0.002948   -0.001874    0.000536   (  0.000087    0.000109    0.000026 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000001 )
       0.000003    0.000003    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
        6.4(3)   7.8(4) 10.5(4)       
      110(4)   103(4)   94(4)   
      V = 473(30) 
UB fit with 26 obs out of 36 (total:36,skipped:0) (72.22%)
   UB - matrix:
       0.001189    0.002519    0.002382   (  0.000165    0.000197    0.000038 )
      -0.002143   -0.001873    0.000943   (  0.000139    0.000167    0.000032 )
       0.003280   -0.001464    0.000608   (  0.000183    0.000219    0.000042 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000001 )
       0.000003    0.000003    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
        6.4(3)   7.8(4) 10.5(4)       
      110(4)   103(4)   94(4)   
      V = 473(30) 
UB fit with 26 obs out of 36 (total:36,skipped:0) (72.22%)
   UB - matrix:
       0.001189    0.002519    0.002382   (  0.000165    0.000197    0.000038 )
      -0.002143   -0.001873    0.000943   (  0.000139    0.000167    0.000032 )
       0.003280   -0.001464    0.000608   (  0.000183    0.000219    0.000042 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000001 )
       0.000003    0.000003    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
        6.4(3)   7.8(4) 10.5(4)       
      110(4)   103(4)   94(4)   
      V = 473(30) 
Primitive unit cell refinement
UB fit with 26 obs out of 36 (total:36,skipped:0) (72.22%)
   UB - matrix:
       0.001189    0.002519    0.002382   (  0.000165    0.000197    0.000038 )
      -0.002143   -0.001873    0.000943   (  0.000139    0.000167    0.000032 )
       0.003280   -0.001464    0.000608   (  0.000183    0.000219    0.000042 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000001 )
       0.000003    0.000003    0.000007   (  0.000000    0.000001    0.000000 )
    unit cell:
        6.4(3)   7.8(4) 10.5(4)       
      110(4)   103(4)   94(4)   
      V = 473(30) 
   UB - matrix:
       0.001189    0.002519    0.002382   (  0.000165    0.000197    0.000038 )
      -0.002143   -0.001873    0.000943   (  0.000139    0.000167    0.000032 )
       0.003280   -0.001464    0.000608   (  0.000183    0.000219    0.000042 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000001 )
       0.000003    0.000003    0.000007   (  0.000000    0.000001    0.000000 )
UB fit with 26 obs out of 36 (total:36,skipped:0) (72.22%)
    unit cell:
        6.4(3)   7.8(4) 10.5(4)       
      110(4)   103(4)   94(4)   
      V = 473(30) 
   UB - matrix:
       0.001199    0.002511    0.002391   (  0.000106    0.000126    0.000024 )
      -0.002062   -0.001796    0.000961   (  0.000071    0.000085    0.000016 )
       0.003304   -0.001456    0.000615   (  0.000089    0.000106    0.000020 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 32 (total:32,skipped:0) (56.25%)
    unit cell:
        6.40(16)   7.94(19) 10.5(2)       
      111(2)     104(2)     92(2)   
      V = 481(19) 
   UB - matrix:
       0.001199    0.002511    0.002391   (  0.000106    0.000126    0.000024 )
      -0.002062   -0.001796    0.000961   (  0.000071    0.000085    0.000016 )
       0.003304   -0.001456    0.000615   (  0.000089    0.000106    0.000020 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 32 (total:32,skipped:0) (56.25%)
    unit cell:
        6.40(16)   7.94(19) 10.5(2)       
      111(2)     104(2)     92(2)   
      V = 481(19) 
   UB - matrix:
       0.001199    0.002511    0.002391   (  0.000106    0.000126    0.000024 )
      -0.002062   -0.001796    0.000961   (  0.000071    0.000085    0.000016 )
       0.003304   -0.001456    0.000615   (  0.000089    0.000106    0.000020 )
   M - matrix:
       0.000017    0.000002    0.000003   (  0.000001    0.000001    0.000000 )
       0.000002    0.000012    0.000003   (  0.000001    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 32 (total:32,skipped:0) (56.25%)
    unit cell:
        6.40(16)   7.94(19) 10.5(2)       
      111(2)     104(2)     92(2)   
      V = 481(19) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:56 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: 120 peaks in the peak location table
120 peak locations are merged to 36 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 36 unindexed peaks to the CrysAlis peak table (36 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:57 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...
38 peak differences on 23 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 1726740477!
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:   1 146(sub) 12(all), aP(44, 0)   10.25   19.28   20.09  97.17 101.21 100.17 pr:   3781.87, r:    3781.87
UM TTTSOLUTION  2:   2 132(sub) 10(all), aP(31, 0)   10.23   24.53   45.47  82.49  84.05  84.05 pr:  11198.85, r:   11198.85
Peak table: 500(sub) 38(all)
Best cell:   146 indexed, Niggli aP(44, 0):    10.25    19.28    20.09    97.17   101.21   100.17 prim:   3781.87, red:    3781.87
UM TTTSOLUTION  1:   3 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:   4 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:   5 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:   6 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  5:   7 138(sub) 14(all), aP(31, 0)   10.79   11.13   27.32  86.96  89.96  78.24 pr:   3206.62, r:    3206.62
UM TTTSOLUTION  6:   8 155(sub) 12(all), mC(37, 2)  100.75    9.99   21.46  90.13  94.98  89.57 pr:  10756.48, r:   21512.95
UM TTTSOLUTION  7:   9 164(sub) 12(all), aP(31, 0)   10.60   10.92   25.30  82.05  85.53  79.95 pr:   2853.55, r:    2853.55
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTTSOLUTION  1:  10 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  11 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  12 145(sub) 20(all), aP(31, 0)   10.51   19.93   58.93  87.28  86.70  82.94 pr:  12213.38, r:   12213.38
UM TTTSOLUTION  4:  13 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  5:  14 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  6:  15 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  7:  16 138(sub) 14(all), aP(31, 0)   10.79   11.13   27.32  86.96  89.96  78.24 pr:   3206.62, r:    3206.62
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTTSOLUTION  1:  17 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  18 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  19 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  20 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  21 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  22 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  23 138(sub) 14(all), aP(31, 0)   10.79   11.13   27.32  86.96  89.96  78.24 pr:   3206.62, r:    3206.62
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTTSOLUTION  1:  24 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  25 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  26 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  27 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  28 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  29 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  30 138(sub) 14(all), aP(31, 0)   10.79   11.13   27.32  86.96  89.96  78.24 pr:   3206.62, r:    3206.62
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  32 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  33 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  34 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  35 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  36 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  37 146(sub) 16(all), aP(31, 0)   10.37   25.66   34.58  72.65  85.94  85.17 pr:   8745.09, r:    8745.09
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTTSOLUTION  1:  38 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  39 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  40 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  41 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  42 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  43 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  44 146(sub) 16(all), aP(31, 0)   10.37   25.66   34.58  72.65  85.94  85.17 pr:   8745.09, r:    8745.09
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  46 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  47 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  48 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  49 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  50 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  51 146(sub) 16(all), aP(31, 0)   10.37   25.66   34.58  72.65  85.94  85.17 pr:   8745.09, r:    8745.09
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTTSOLUTION  1:  52 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  53 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  54 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  55 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  56 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  57 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  58 146(sub) 16(all), aP(31, 0)   10.37   25.66   34.58  72.65  85.94  85.17 pr:   8745.09, r:    8745.09
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  59 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  60 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  61 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  62 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  63 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  64 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  65 146(sub) 16(all), aP(31, 0)   10.37   25.66   34.58  72.65  85.94  85.17 pr:   8745.09, r:    8745.09
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
UM TTTSOLUTION  1:  66 182(sub) 24(all), aP(44, 0)   10.35   10.53   18.90  94.35  99.16  96.93 pr:   2008.90, r:    2008.90
UM TTTSOLUTION  2:  67 189(sub) 24(all), mC(10, 2)   15.46   13.86   51.32  89.52  95.03  90.74 pr:   5476.38, r:   10952.76
UM TTTSOLUTION  3:  68 152(sub) 20(all), aP(44, 0)   10.37   53.46   58.88  91.50  93.84  92.41 pr:  32531.79, r:   32531.79
UM TTTSOLUTION  4:  69 134(sub) 18(all), aP(44, 0)   10.27   19.21   19.99  96.13 101.05  99.97 pr:   3769.65, r:    3769.65
UM TTTSOLUTION  5:  70 134(sub) 18(all), aP(44, 0)   10.45   58.86   60.19 100.94  91.10  93.61 pr:  36269.32, r:   36269.32
UM TTTSOLUTION  6:  71 154(sub) 16(all), mI(37, 2)   31.75    5.57  126.80  89.65  93.84  89.70 pr:  11186.31, r:   22372.61
UM TTTSOLUTION  7:  72 146(sub) 16(all), aP(31, 0)   10.37   25.66   34.58  72.65  85.94  85.17 pr:   8745.09, r:    8745.09
Peak table: 500(sub) 38(all)
Best cell:   182 indexed, Niggli aP(44, 0):    10.35    10.53    18.90    94.35    99.16    96.93 prim:   2008.90, red:    2008.90
Make subset: 0.00031
Make T-vectors: 0.05112
Make unit cell: 0.21797
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 38 (total:38,skipped:0) (63.16%)
   UB - matrix:
       0.001180    0.001867    0.000859   (  0.000106    0.000126    0.000024 )
      -0.000435    0.001486   -0.000962   (  0.000071    0.000085    0.000016 )
      -0.002138    0.000351    0.000403   (  0.000089    0.000106    0.000020 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.4(2) 10.45(17) 19.1(3)       
      93(1)   99(2)     96(2)   
      V = 2024(60) 
UB fit with 24 obs out of 38 (total:38,skipped:0) (63.16%)
   UB - matrix:
       0.001145    0.001878    0.000824   (  0.000027    0.000005    0.000034 )
      -0.000446    0.001492   -0.000968   (  0.000024    0.000005    0.000030 )
      -0.002140    0.000356    0.000403   (  0.000040    0.000008    0.000050 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.4(2) 10.45(17) 19.1(3)       
      93(1)   99(2)     96(2)   
      V = 2024(60) 
UB fit with 24 obs out of 38 (total:38,skipped:0) (63.16%)
   UB - matrix:
       0.001145    0.001878    0.000824   (  0.000027    0.000005    0.000034 )
      -0.000446    0.001492   -0.000968   (  0.000024    0.000005    0.000030 )
      -0.002140    0.000356    0.000403   (  0.000040    0.000008    0.000050 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.4(2) 10.45(17) 19.1(3)       
      93(1)   99(2)     96(2)   
      V = 2024(60) 
Primitive unit cell refinement
UB fit with 24 obs out of 38 (total:38,skipped:0) (63.16%)
   UB - matrix:
       0.001145    0.001878    0.000824   (  0.000027    0.000005    0.000034 )
      -0.000446    0.001492   -0.000968   (  0.000024    0.000005    0.000030 )
      -0.002140    0.000356    0.000403   (  0.000040    0.000008    0.000050 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.4(2) 10.45(17) 19.1(3)       
      93(1)   99(2)     96(2)   
      V = 2024(60) 
   UB - matrix:
       0.001145    0.001878    0.000824   (  0.000027    0.000005    0.000034 )
      -0.000446    0.001492   -0.000968   (  0.000024    0.000005    0.000030 )
      -0.002140    0.000356    0.000403   (  0.000040    0.000008    0.000050 )
   M - matrix:
       0.000006    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 38 (total:38,skipped:0) (63.16%)
    unit cell:
      10.4(2) 10.45(17) 19.1(3)       
      93(1)   99(2)     96(2)   
      V = 2024(60) 
   UB - matrix:
       0.000808    0.001955    0.000414   (  0.000130    0.000029    0.000162 )
      -0.000386    0.001479   -0.000882   (  0.000137    0.000031    0.000170 )
      -0.002246    0.000385    0.000281   (  0.000128    0.000029    0.000160 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 36 (total:36,skipped:0) (27.78%)
    unit cell:
      10.4(8) 10(1) 25(3)       
      81(9)   91(8) 92(7) 
      V = 2631(400) 
   UB - matrix:
       0.000903    0.001933    0.000530   (  0.000044    0.000008    0.000059 )
      -0.000267    0.001452   -0.000741   (  0.000042    0.000008    0.000055 )
      -0.002248    0.000385    0.000286   (  0.000047    0.000009    0.000062 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 36 (total:36,skipped:0) (36.11%)
    unit cell:
      10.3(3) 10.3(4) 26(1)       
      91(3)   91(3)   95(3) 
      V = 2787(170) 
   UB - matrix:
       0.000920    0.001929    0.000549   (  0.000030    0.000005    0.000041 )
      -0.000225    0.001443   -0.000690   (  0.000030    0.000005    0.000041 )
      -0.002262    0.000388    0.000271   (  0.000030    0.000005    0.000041 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 36 (total:36,skipped:0) (36.11%)
    unit cell:
      10.28(19) 10.4(3) 27.3(8)       
      94(2)     91(2)   95(2)   
      V = 2887(130) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:57 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:57 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: 127 peaks in the peak location table
127 peak locations are merged to 37 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 37 unindexed peaks to the CrysAlis peak table (37 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:57 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...
38 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 1726740477!
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 98(sub) 12(all), aP(44, 0)    7.45    8.64   13.18  97.26 103.80 106.52 pr:    772.73, r:     772.73
Peak table: 500(sub) 38(all)
Best cell:    98 indexed, Niggli aP(44, 0):     7.45     8.64    13.18    97.26   103.80   106.52 prim:    772.73, red:     772.73
UM TTTSOLUTION  1:   2 98(sub) 12(all), aP(44, 0)    7.45    8.64   13.18  97.26 103.80 106.52 pr:    772.73, r:     772.73
Peak table: 500(sub) 38(all)
Best cell:    98 indexed, Niggli aP(44, 0):     7.45     8.64    13.18    97.26   103.80   106.52 prim:    772.73, red:     772.73
UM TTTSOLUTION  1:   3 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  2:   4 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  3:   5 113(sub) 14(all), aP(31, 0)    5.08    6.38   16.16  83.88  86.39  67.50 pr:    481.47, r:     481.47
UM TTTSOLUTION  4:   6 156(sub) 12(all), aP(31, 0)    5.84    7.75    7.84  71.42  76.60  74.25 pr:    319.61, r:     319.61
UM TTTSOLUTION  5:   7 132(sub) 10(all), mP(34, 1)    6.11    9.33    6.57  90.82 106.33  89.22 pr:    359.56, r:     359.56
UM TTTSOLUTION  6:   8 136(sub) 10(all), aP(44, 0)    6.10   10.10   12.82 110.18  91.82  94.96 pr:    736.57, r:     736.57
UM TTTSOLUTION  7:   9 137(sub) 10(all), aP(44, 0)    6.23   10.96   19.43  96.27  95.19 100.72 pr:   1288.06, r:    1288.06
Peak table: 500(sub) 38(all)
Best cell:   159 indexed, Niggli aP(31, 0):     6.23     6.47     7.66    74.90    83.35    72.03 prim:    283.24, red:     283.24
UM TTTSOLUTION  1:  10 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  11 133(sub) 16(all), mP(35, 1)   11.01    6.25   11.66  90.25 107.19  90.70 pr:    766.02, r:     766.02
UM TTTSOLUTION  3:  12 134(sub) 16(all), aP(44, 0)   10.22   22.17   27.11 103.93  92.18  95.92 pr:   5918.35, r:    5918.35
UM TTTSOLUTION  4:  13 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  5:  14 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  6:  15 132(sub) 14(all), aP(31, 0)   16.48   25.40   27.35  86.57  78.90  77.11 pr:  10948.79, r:   10948.79
UM TTTSOLUTION  7:  16 156(sub) 12(all), aP(31, 0)    5.84    7.75    7.84  71.42  76.60  74.25 pr:    319.61, r:     319.61
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTTSOLUTION  1:  17 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  18 133(sub) 16(all), mP(35, 1)   11.01    6.25   11.66  90.25 107.19  90.70 pr:    766.02, r:     766.02
UM TTTSOLUTION  3:  19 134(sub) 16(all), aP(44, 0)   10.22   22.17   27.11 103.93  92.18  95.92 pr:   5918.35, r:    5918.35
UM TTTSOLUTION  4:  20 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  5:  21 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  6:  22 132(sub) 14(all), aP(31, 0)   16.48   25.40   27.35  86.57  78.90  77.11 pr:  10948.79, r:   10948.79
UM TTTSOLUTION  7:  23 156(sub) 12(all), aP(31, 0)    5.84    7.75    7.84  71.42  76.60  74.25 pr:    319.61, r:     319.61
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTTSOLUTION  1:  24 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  25 133(sub) 16(all), mP(35, 1)   11.01    6.25   11.66  90.25 107.19  90.70 pr:    766.02, r:     766.02
UM TTTSOLUTION  3:  26 134(sub) 16(all), aP(44, 0)   10.22   22.17   27.11 103.93  92.18  95.92 pr:   5918.35, r:    5918.35
UM TTTSOLUTION  4:  27 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  5:  28 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  6:  29 132(sub) 14(all), aP(31, 0)   16.48   25.40   27.35  86.57  78.90  77.11 pr:  10948.79, r:   10948.79
UM TTTSOLUTION  7:  30 111(sub) 14(all), aP(44, 0)   41.36   52.49   58.43 106.27 109.52 100.10 pr: 109591.01, r:  109591.01
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTTSOLUTION  1:  31 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  32 133(sub) 16(all), mP(35, 1)   11.01    6.25   11.66  90.25 107.19  90.70 pr:    766.02, r:     766.02
UM TTTSOLUTION  3:  33 155(sub) 16(all), aP(31, 0)   10.26   13.62   33.01  84.73  82.14  74.91 pr:   4404.10, r:    4404.10
UM TTTSOLUTION  4:  34 134(sub) 16(all), aP(44, 0)   10.22   22.17   27.11 103.93  92.18  95.92 pr:   5918.35, r:    5918.35
UM TTTSOLUTION  5:  35 129(sub) 16(all), aP(44, 0)   19.07   42.69   98.99  93.26  93.71  97.82 pr:  79477.98, r:   79477.98
UM TTTSOLUTION  6:  36 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  7:  37 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  38 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  39 155(sub) 16(all), aP(31, 0)   10.26   13.62   33.01  84.73  82.14  74.91 pr:   4404.10, r:    4404.10
UM TTTSOLUTION  3:  40 111(sub) 16(all), aP(44, 0)   10.93   19.10   54.78  93.26  95.13  98.57 pr:  11232.63, r:   11232.63
UM TTTSOLUTION  4:  41 129(sub) 16(all), aP(44, 0)   19.07   42.69   98.99  93.26  93.71  97.82 pr:  79477.98, r:   79477.98
UM TTTSOLUTION  5:  42 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  6:  43 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  7:  44 129(sub) 14(all), aP(31, 0)    6.47    7.51   11.98  84.84  89.75  85.98 pr:    577.91, r:     577.91
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTTSOLUTION  1:  45 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  46 155(sub) 16(all), aP(31, 0)   10.26   13.62   33.01  84.73  82.14  74.91 pr:   4404.10, r:    4404.10
UM TTTSOLUTION  3:  47 111(sub) 16(all), aP(44, 0)   10.93   19.10   54.78  93.26  95.13  98.57 pr:  11232.63, r:   11232.63
UM TTTSOLUTION  4:  48 129(sub) 16(all), aP(44, 0)   19.07   42.69   98.99  93.26  93.71  97.82 pr:  79477.98, r:   79477.98
UM TTTSOLUTION  5:  49 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  6:  50 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  7:  51 129(sub) 14(all), aP(31, 0)    6.47    7.51   11.98  84.84  89.75  85.98 pr:    577.91, r:     577.91
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  52 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  53 155(sub) 16(all), aP(31, 0)   10.26   13.62   33.01  84.73  82.14  74.91 pr:   4404.10, r:    4404.10
UM TTTSOLUTION  3:  54 111(sub) 16(all), aP(44, 0)   10.93   19.10   54.78  93.26  95.13  98.57 pr:  11232.63, r:   11232.63
UM TTTSOLUTION  4:  55 129(sub) 16(all), aP(44, 0)   19.07   42.69   98.99  93.26  93.71  97.82 pr:  79477.98, r:   79477.98
UM TTTSOLUTION  5:  56 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  6:  57 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  7:  58 129(sub) 14(all), aP(31, 0)    6.47    7.51   11.98  84.84  89.75  85.98 pr:    577.91, r:     577.91
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTTSOLUTION  1:  59 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  60 155(sub) 16(all), aP(31, 0)   10.26   13.62   33.01  84.73  82.14  74.91 pr:   4404.10, r:    4404.10
UM TTTSOLUTION  3:  61 111(sub) 16(all), aP(44, 0)   10.93   19.10   54.78  93.26  95.13  98.57 pr:  11232.63, r:   11232.63
UM TTTSOLUTION  4:  62 129(sub) 16(all), aP(44, 0)   19.07   42.69   98.99  93.26  93.71  97.82 pr:  79477.98, r:   79477.98
UM TTTSOLUTION  5:  63 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  6:  64 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  7:  65 129(sub) 14(all), aP(31, 0)    6.47    7.51   11.98  84.84  89.75  85.98 pr:    577.91, r:     577.91
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  66 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  67 155(sub) 16(all), aP(31, 0)   10.26   13.62   33.01  84.73  82.14  74.91 pr:   4404.10, r:    4404.10
UM TTTSOLUTION  3:  68 111(sub) 16(all), aP(44, 0)   10.93   19.10   54.78  93.26  95.13  98.57 pr:  11232.63, r:   11232.63
UM TTTSOLUTION  4:  69 129(sub) 16(all), aP(44, 0)   19.07   42.69   98.99  93.26  93.71  97.82 pr:  79477.98, r:   79477.98
UM TTTSOLUTION  5:  70 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  6:  71 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  7:  72 129(sub) 14(all), aP(31, 0)    6.47    7.51   11.98  84.84  89.75  85.98 pr:    577.91, r:     577.91
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
UM TTTSOLUTION  1:  73 131(sub) 18(all), aP(31, 0)    8.91    9.58   26.48  89.80  84.02  66.43 pr:   2060.28, r:    2060.28
UM TTTSOLUTION  2:  74 155(sub) 16(all), aP(31, 0)   10.26   13.62   33.01  84.73  82.14  74.91 pr:   4404.10, r:    4404.10
UM TTTSOLUTION  3:  75 111(sub) 16(all), aP(44, 0)   10.93   19.10   54.78  93.26  95.13  98.57 pr:  11232.63, r:   11232.63
UM TTTSOLUTION  4:  76 129(sub) 16(all), aP(44, 0)   19.07   42.69   98.99  93.26  93.71  97.82 pr:  79477.98, r:   79477.98
UM TTTSOLUTION  5:  77 111(sub) 14(all), mP(35, 1)    9.03    8.59   14.97  90.57 103.02  90.75 pr:   1131.11, r:    1131.11
UM TTTSOLUTION  6:  78 159(sub) 14(all), aP(31, 0)    6.23    6.47    7.66  74.90  83.35  72.03 pr:    283.24, r:     283.24
UM TTTSOLUTION  7:  79 129(sub) 14(all), aP(31, 0)    6.47    7.51   11.98  84.84  89.75  85.98 pr:    577.91, r:     577.91
Peak table: 500(sub) 38(all)
Best cell:   131 indexed, Niggli aP(31, 0):     8.91     9.58    26.48    89.80    84.02    66.43 prim:   2060.28, red:    2060.28
Make subset: 0.00031
Make T-vectors: 0.06594
Make unit cell: 0.19316
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 38 (total:38,skipped:0) (42.11%)
   UB - matrix:
       0.001880    0.000611    0.000517   (  0.000030    0.000005    0.000041 )
       0.001161    0.000884   -0.000780   (  0.000030    0.000005    0.000041 )
      -0.002162    0.002650    0.000184   (  0.000030    0.000005    0.000041 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.9(4)  9.9(4) 26(1)       
      100(4)   89(4)   66(4) 
      V = 2071(140) 
UB fit with 16 obs out of 38 (total:38,skipped:0) (42.11%)
   UB - matrix:
       0.001880    0.000587    0.000614   (  0.000005    0.000031    0.000080 )
       0.001161    0.000861   -0.000701   (  0.000003    0.000020    0.000051 )
      -0.002163    0.002621    0.000297   (  0.000005    0.000030    0.000078 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.9(4)  9.9(4) 26(1)       
      100(4)   89(4)   66(4) 
      V = 2071(140) 
UB fit with 18 obs out of 38 (total:38,skipped:0) (47.37%)
   UB - matrix:
       0.001880    0.000587    0.000614   (  0.000005    0.000031    0.000080 )
       0.001161    0.000861   -0.000701   (  0.000003    0.000020    0.000051 )
      -0.002163    0.002621    0.000297   (  0.000005    0.000030    0.000078 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.9(4) 10.0(4) 26(1)       
      102(4)   90(4)   66(4) 
      V = 2051(130) 
Primitive unit cell refinement
UB fit with 16 obs out of 38 (total:38,skipped:0) (42.11%)
   UB - matrix:
       0.001880    0.000611    0.000517   (  0.000005    0.000031    0.000080 )
       0.001161    0.000884   -0.000780   (  0.000003    0.000020    0.000051 )
      -0.002162    0.002650    0.000184   (  0.000005    0.000030    0.000078 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.9(4)  9.9(4) 26(1)       
      100(4)   89(4)   66(4) 
      V = 2071(140) 
   UB - matrix:
       0.001880    0.000587    0.000614   (  0.000005    0.000031    0.000080 )
       0.001161    0.000861   -0.000701   (  0.000003    0.000020    0.000051 )
      -0.002163    0.002621    0.000297   (  0.000005    0.000030    0.000078 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 38 (total:38,skipped:0) (47.37%)
    unit cell:
       8.9(4)  9.9(4) 26(1)       
      100(4)   89(4)   66(4) 
      V = 2071(140) 
   UB - matrix:
       0.001873    0.000597    0.000619   (  0.000011    0.000029    0.000083 )
       0.001154    0.000899   -0.000784   (  0.000007    0.000020    0.000056 )
      -0.002177    0.002666    0.000209   (  0.000010    0.000027    0.000078 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 37 (total:37,skipped:0) (51.35%)
    unit cell:
       8.9(4)  9.6(4) 25(1)       
      93(4)   88(4)   66(4) 
      V = 1915(130) 
   UB - matrix:
       0.001873    0.000595    0.000634   (  0.000010    0.000028    0.000074 )
       0.001155    0.000905   -0.000815   (  0.000007    0.000020    0.000052 )
      -0.002175    0.002678    0.000145   (  0.000011    0.000029    0.000078 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 37 (total:37,skipped:0) (54.05%)
    unit cell:
       8.9(4)  9.5(3) 24(1)       
      90(3)   89(3)   66(4) 
      V = 1861(110) 
   UB - matrix:
       0.001873    0.000597    0.000622   (  0.000010    0.000027    0.000068 )
       0.001156    0.000910   -0.000843   (  0.000008    0.000020    0.000052 )
      -0.002175    0.002675    0.000164   (  0.000011    0.000028    0.000073 )
   M - matrix:
       0.000010   -0.000004   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000008    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 37 (total:37,skipped:0) (54.05%)
    unit cell:
       8.9(3)  9.5(3) 23.7(9)       
      90(3)   87(3)   66(3)   
      V = 1830(100) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:58 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:58 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: 130 peaks in the peak location table
130 peak locations are merged to 37 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 37 unindexed peaks to the CrysAlis peak table (37 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:58 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...
38 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 1726740478!
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)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 38(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 102(sub) 14(all), aP(31, 0)   60.47  106.12  109.43  85.59  81.46  75.74 pr: 672397.41, r:  672397.41
UM TTTSOLUTION  2:   2 97(sub) 8(all), mI(27, 2)  144.01    7.41  161.66  90.23  96.27  89.94 pr:  85787.43, r:  171574.85
UM TTTSOLUTION  3:   3 86(sub) 8(all), aP(44, 0)   29.27   66.97  116.77 103.77  97.01  94.62 pr: 219231.94, r:  219231.94
Peak table: 500(sub) 38(all)
Best cell:   102 indexed, Niggli aP(31, 0):    60.47   106.12   109.43    85.59    81.46    75.74 prim: 672397.41, red:  672397.41
UM TTTSOLUTION  1:   4 120(sub) 12(all), aP(44, 0)   32.43   33.77   95.97  90.85  99.04 109.09 pr:  97839.68, r:   97839.68
Peak table: 500(sub) 38(all)
Best cell:   120 indexed, Niggli aP(44, 0):    32.43    33.77    95.97    90.85    99.04   109.09 prim:  97839.68, red:   97839.68
UM TTTSOLUTION  1:   5 120(sub) 12(all), aP(44, 0)   32.43   33.77   95.97  90.85  99.04 109.09 pr:  97839.68, r:   97839.68
Peak table: 500(sub) 38(all)
Best cell:   120 indexed, Niggli aP(44, 0):    32.43    33.77    95.97    90.85    99.04   109.09 prim:  97839.68, red:   97839.68
UM TTTSOLUTION  1:   6 120(sub) 12(all), aP(44, 0)   32.43   33.77   95.97  90.85  99.04 109.09 pr:  97839.68, r:   97839.68
Peak table: 500(sub) 38(all)
Best cell:   120 indexed, Niggli aP(44, 0):    32.43    33.77    95.97    90.85    99.04   109.09 prim:  97839.68, red:   97839.68
UM TTTSOLUTION  1:   7 127(sub) 16(all), aP(44, 0)    9.98   13.59   20.10 109.63  95.27  95.25 pr:   2535.50, r:    2535.50
UM TTTSOLUTION  2:   8 146(sub) 12(all), aP(31, 0)   16.00   20.21  110.69  85.80  88.96  80.15 pr:  35164.08, r:   35164.08
UM TTTSOLUTION  3:   9 120(sub) 12(all), aP(44, 0)   32.43   33.77   95.97  90.85  99.04 109.09 pr:  97839.68, r:   97839.68
Peak table: 500(sub) 38(all)
Best cell:   127 indexed, Niggli aP(44, 0):     9.98    13.59    20.10   109.63    95.27    95.25 prim:   2535.50, red:    2535.50
UM TTTSOLUTION  1:  10 165(sub) 18(all), aP(31, 0)    9.98   43.20   95.60  84.94  89.24  86.92 pr:  40977.93, r:   40977.93
UM TTTSOLUTION  2:  11 181(sub) 18(all), aP(31, 0)   44.96   89.19   97.20  64.31  88.16  77.68 pr: 342323.22, r:  342323.22
UM TTTSOLUTION  3:  12 185(sub) 16(all), aP(31, 0)   45.07   62.99   82.73  84.93  87.70  72.48 pr: 223079.36, r:  223079.36
UM TTTSOLUTION  4:  13 172(sub) 14(all), aP(31, 0)    9.97   43.01   47.33  76.20  87.03  84.97 pr:  19618.74, r:   19618.74
UM TTTSOLUTION  5:  14 146(sub) 12(all), aP(31, 0)   16.00   20.21  110.69  85.80  88.96  80.15 pr:  35164.08, r:   35164.08
Peak table: 500(sub) 38(all)
Best cell:   165 indexed, Niggli aP(31, 0):     9.98    43.20    95.60    84.94    89.24    86.92 prim:  40977.93, red:   40977.93
UM TTTSOLUTION  1:  15 165(sub) 18(all), aP(31, 0)    9.98   43.20   95.60  84.94  89.24  86.92 pr:  40977.93, r:   40977.93
UM TTTSOLUTION  2:  16 181(sub) 18(all), aP(31, 0)   44.96   89.19   97.20  64.31  88.16  77.68 pr: 342323.22, r:  342323.22
UM TTTSOLUTION  3:  17 185(sub) 16(all), aP(31, 0)   45.07   62.99   82.73  84.93  87.70  72.48 pr: 223079.36, r:  223079.36
UM TTTSOLUTION  4:  18 172(sub) 14(all), aP(31, 0)    9.97   43.01   47.33  76.20  87.03  84.97 pr:  19618.74, r:   19618.74
UM TTTSOLUTION  5:  19 133(sub) 14(all), aP(44, 0)   45.11   96.57   99.40 112.32  99.04 100.45 pr: 381556.14, r:  381556.14
UM TTTSOLUTION  6:  20 146(sub) 12(all), aP(31, 0)   16.00   20.21  110.69  85.80  88.96  80.15 pr:  35164.08, r:   35164.08
Peak table: 500(sub) 38(all)
Best cell:   165 indexed, Niggli aP(31, 0):     9.98    43.20    95.60    84.94    89.24    86.92 prim:  40977.93, red:   40977.93
UM TTTSOLUTION  1:  21 165(sub) 18(all), aP(31, 0)    9.98   43.20   95.60  84.94  89.24  86.92 pr:  40977.93, r:   40977.93
UM TTTSOLUTION  2:  22 181(sub) 18(all), aP(31, 0)   44.96   89.19   97.20  64.31  88.16  77.68 pr: 342323.22, r:  342323.22
UM TTTSOLUTION  3:  23 185(sub) 16(all), aP(31, 0)   45.07   62.99   82.73  84.93  87.70  72.48 pr: 223079.36, r:  223079.36
UM TTTSOLUTION  4:  24 172(sub) 14(all), aP(31, 0)    9.97   43.01   47.33  76.20  87.03  84.97 pr:  19618.74, r:   19618.74
UM TTTSOLUTION  5:  25 133(sub) 14(all), aP(44, 0)   45.11   96.57   99.40 112.32  99.04 100.45 pr: 381556.14, r:  381556.14
UM TTTSOLUTION  6:  26 146(sub) 12(all), aP(31, 0)   16.00   20.21  110.69  85.80  88.96  80.15 pr:  35164.08, r:   35164.08
Peak table: 500(sub) 38(all)
Best cell:   165 indexed, Niggli aP(31, 0):     9.98    43.20    95.60    84.94    89.24    86.92 prim:  40977.93, red:   40977.93
UM TTTSOLUTION  1:  27 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  28 200(sub) 22(all), aP(31, 0)   10.25   35.85   53.90  88.38  87.92  84.84 pr:  19710.41, r:   19710.41
UM TTTSOLUTION  3:  29 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  4:  30 181(sub) 18(all), aP(31, 0)   44.96   89.19   97.20  64.31  88.16  77.68 pr: 342323.22, r:  342323.22
UM TTTSOLUTION  5:  31 174(sub) 16(all), mC(39, 2)  172.19   10.25   88.98  90.51 103.65  89.66 pr:  76318.30, r:  152636.60
UM TTTSOLUTION  6:  32 185(sub) 16(all), aP(31, 0)   45.07   62.99   82.73  84.93  87.70  72.48 pr: 223079.36, r:  223079.36
UM TTTSOLUTION  7:  33 177(sub) 14(all), mP(34, 1)   35.20  110.31   47.56  90.33 104.07  90.47 pr: 179114.12, r:  179114.12
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTTSOLUTION  1:  34 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  35 200(sub) 22(all), aP(31, 0)   10.25   35.85   53.90  88.38  87.92  84.84 pr:  19710.41, r:   19710.41
UM TTTSOLUTION  3:  36 178(sub) 18(all), aP(44, 0)   25.67   33.27   44.97 106.11  91.83 109.45 pr:  34457.23, r:   34457.23
UM TTTSOLUTION  4:  37 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  5:  38 181(sub) 18(all), aP(31, 0)   44.96   89.19   97.20  64.31  88.16  77.68 pr: 342323.22, r:  342323.22
UM TTTSOLUTION  6:  39 174(sub) 16(all), mC(39, 2)  172.19   10.25   88.98  90.51 103.65  89.66 pr:  76318.30, r:  152636.60
UM TTTSOLUTION  7:  40 185(sub) 16(all), aP(31, 0)   45.07   62.99   82.73  84.93  87.70  72.48 pr: 223079.36, r:  223079.36
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTTSOLUTION  1:  41 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  42 200(sub) 22(all), aP(31, 0)   10.25   35.85   53.90  88.38  87.92  84.84 pr:  19710.41, r:   19710.41
UM TTTSOLUTION  3:  43 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  4:  44 181(sub) 18(all), aP(31, 0)   44.96   89.19   97.20  64.31  88.16  77.68 pr: 342323.22, r:  342323.22
UM TTTSOLUTION  5:  45 174(sub) 16(all), mC(39, 2)  172.19   10.25   88.98  90.51 103.65  89.66 pr:  76318.30, r:  152636.60
UM TTTSOLUTION  6:  46 185(sub) 16(all), aP(31, 0)   45.07   62.99   82.73  84.93  87.70  72.48 pr: 223079.36, r:  223079.36
UM TTTSOLUTION  7:  47 177(sub) 14(all), mP(34, 1)   35.20  110.31   47.56  90.33 104.07  90.47 pr: 179114.12, r:  179114.12
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTTSOLUTION  1:  48 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  49 200(sub) 22(all), aP(31, 0)   10.25   35.85   53.90  88.38  87.92  84.84 pr:  19710.41, r:   19710.41
UM TTTSOLUTION  3:  50 178(sub) 18(all), aP(44, 0)   25.67   33.27   44.97 106.11  91.83 109.45 pr:  34457.23, r:   34457.23
UM TTTSOLUTION  4:  51 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  5:  52 181(sub) 18(all), aP(31, 0)   44.96   89.19   97.20  64.31  88.16  77.68 pr: 342323.22, r:  342323.22
UM TTTSOLUTION  6:  53 174(sub) 16(all), mC(39, 2)  172.19   10.25   88.98  90.51 103.65  89.66 pr:  76318.30, r:  152636.60
UM TTTSOLUTION  7:  54 185(sub) 16(all), aP(31, 0)   45.07   62.99   82.73  84.93  87.70  72.48 pr: 223079.36, r:  223079.36
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  55 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  56 182(sub) 26(all), aP(44, 0)    5.32   10.09   26.85  94.65  93.66 103.19 pr:   1394.72, r:    1394.72
UM TTTSOLUTION  3:  57 186(sub) 22(all), mP(34, 1)   10.24   54.55   35.15  89.07  93.68  90.34 pr:  19598.81, r:   19598.81
UM TTTSOLUTION  4:  58 154(sub) 20(all), mP(34, 1)   35.10  110.30   47.60  90.55 103.92  90.31 pr: 178830.93, r:  178830.93
UM TTTSOLUTION  5:  59 178(sub) 18(all), aP(44, 0)   25.67   33.27   44.97 106.11  91.83 109.45 pr:  34457.23, r:   34457.23
UM TTTSOLUTION  6:  60 154(sub) 18(all), aP(31, 0)   10.00   92.61   97.94  69.05  88.33  88.52 pr:  84620.63, r:   84620.63
UM TTTSOLUTION  7:  61 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTTSOLUTION  1:  62 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  63 182(sub) 26(all), aP(44, 0)    5.32   10.09   26.85  94.65  93.66 103.19 pr:   1394.72, r:    1394.72
UM TTTSOLUTION  3:  64 186(sub) 22(all), mP(34, 1)   10.24   54.55   35.15  89.07  93.68  90.34 pr:  19598.81, r:   19598.81
UM TTTSOLUTION  4:  65 194(sub) 18(all), aP(31, 0)   19.67   40.26   81.82  84.23  84.94  88.86 pr:  64218.44, r:   64218.44
UM TTTSOLUTION  5:  66 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  6:  67 161(sub) 16(all), mC(39, 2)  171.23   10.25   89.59  89.02 103.49  89.85 pr:  76469.61, r:  152939.23
UM TTTSOLUTION  7:  68 202(sub) 16(all), aP(31, 0)   10.25   34.52   77.21  84.02  88.43  87.33 pr:  27143.38, r:   27143.38
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  69 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  70 182(sub) 26(all), aP(44, 0)    5.32   10.09   26.85  94.65  93.66 103.19 pr:   1394.72, r:    1394.72
UM TTTSOLUTION  3:  71 186(sub) 22(all), mP(34, 1)   10.24   54.55   35.15  89.07  93.68  90.34 pr:  19598.81, r:   19598.81
UM TTTSOLUTION  4:  72 182(sub) 18(all), mI(25, 2)   10.25  133.26  107.53  89.63  91.56  89.02 pr:  73368.60, r:  146737.20
UM TTTSOLUTION  5:  73 194(sub) 18(all), aP(31, 0)   19.67   40.26   81.82  84.23  84.94  88.86 pr:  64218.44, r:   64218.44
UM TTTSOLUTION  6:  74 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  7:  75 202(sub) 16(all), aP(31, 0)   10.25   34.52   77.21  84.02  88.43  87.33 pr:  27143.38, r:   27143.38
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTTSOLUTION  1:  76 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  77 182(sub) 26(all), aP(44, 0)    5.32   10.09   26.85  94.65  93.66 103.19 pr:   1394.72, r:    1394.72
UM TTTSOLUTION  3:  78 186(sub) 22(all), mP(34, 1)   10.24   54.55   35.15  89.07  93.68  90.34 pr:  19598.81, r:   19598.81
UM TTTSOLUTION  4:  79 182(sub) 18(all), mI(25, 2)   10.25  133.26  107.53  89.63  91.56  89.02 pr:  73368.60, r:  146737.20
UM TTTSOLUTION  5:  80 194(sub) 18(all), aP(31, 0)   19.67   40.26   81.82  84.23  84.94  88.86 pr:  64218.44, r:   64218.44
UM TTTSOLUTION  6:  81 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  7:  82 202(sub) 16(all), aP(31, 0)   10.25   34.52   77.21  84.02  88.43  87.33 pr:  27143.38, r:   27143.38
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  83 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  84 186(sub) 22(all), mP(34, 1)   10.24   54.55   35.15  89.07  93.68  90.34 pr:  19598.81, r:   19598.81
UM TTTSOLUTION  3:  85 215(sub) 20(all), aP(31, 0)   19.69   40.40   81.50  84.36  84.56  89.15 pr:  64218.95, r:   64218.95
UM TTTSOLUTION  4:  86 182(sub) 18(all), mI(25, 2)   10.25  133.26  107.53  89.63  91.56  89.02 pr:  73368.60, r:  146737.20
UM TTTSOLUTION  5:  87 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  6:  88 202(sub) 16(all), aP(31, 0)   10.25   34.52   77.21  84.02  88.43  87.33 pr:  27143.38, r:   27143.38
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
UM TTTSOLUTION  1:  89 193(sub) 28(all), aP(31, 0)   10.25   34.71   47.48  74.01  84.03  84.10 pr:  16096.79, r:   16096.79
UM TTTSOLUTION  2:  90 186(sub) 22(all), mP(34, 1)   10.24   54.55   35.15  89.07  93.68  90.34 pr:  19598.81, r:   19598.81
UM TTTSOLUTION  3:  91 215(sub) 20(all), aP(31, 0)   19.69   40.40   81.50  84.36  84.56  89.15 pr:  64218.95, r:   64218.95
UM TTTSOLUTION  4:  92 182(sub) 18(all), mI(25, 2)   10.25  133.26  107.53  89.63  91.56  89.02 pr:  73368.60, r:  146737.20
UM TTTSOLUTION  5:  93 196(sub) 18(all), aP(44, 0)   45.08   79.05   91.11 106.18 100.52  99.41 pr: 298600.70, r:  298600.70
UM TTTSOLUTION  6:  94 202(sub) 16(all), aP(31, 0)   10.25   34.52   77.21  84.02  88.43  87.33 pr:  27143.38, r:   27143.38
Peak table: 500(sub) 38(all)
Best cell:   193 indexed, Niggli aP(31, 0):    10.25    34.71    47.48    74.01    84.03    84.10 prim:  16096.79, red:   16096.79
Make subset: 0.00032
Make T-vectors: 0.16081
Make unit cell: 0.28863
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 38 (total:38,skipped:0) (68.42%)
   UB - matrix:
       0.002131   -0.000027   -0.000309   (  0.000010    0.000027    0.000068 )
       0.001069    0.000329    0.000316   (  0.000008    0.000020    0.000052 )
       0.000646   -0.000679    0.000330   (  0.000011    0.000028    0.000073 )
   M - matrix:
       0.000006   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.3(2) 34.2(8) 49(1)       
      75(2)   82(2)   82(2) 
      V = 16160(500) 
UB fit with 26 obs out of 38 (total:38,skipped:0) (68.42%)
   UB - matrix:
       0.002140   -0.000036   -0.000321   (  0.000011    0.000011    0.000016 )
       0.001076    0.000322    0.000306   (  0.000009    0.000008    0.000013 )
       0.000660   -0.000694    0.000308   (  0.000016    0.000015    0.000023 )
   M - matrix:
       0.000006   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.3(2) 34.2(8) 49(1)       
      75(2)   82(2)   82(2) 
      V = 16160(500) 
UB fit with 28 obs out of 38 (total:38,skipped:0) (73.68%)
   UB - matrix:
       0.002142   -0.000037   -0.000323   (  0.000010    0.000010    0.000015 )
       0.001076    0.000322    0.000306   (  0.000008    0.000008    0.000012 )
       0.000668   -0.000702    0.000297   (  0.000016    0.000015    0.000023 )
   M - matrix:
       0.000006   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.27(19) 33.8(8) 49(1)       
      75(2)     81(2)   82(2) 
      V = 16103(500) 
Primitive unit cell refinement
UB fit with 26 obs out of 38 (total:38,skipped:0) (68.42%)
   UB - matrix:
       0.002140   -0.000036   -0.000321   (  0.000011    0.000011    0.000016 )
       0.001076    0.000322    0.000306   (  0.000009    0.000008    0.000013 )
       0.000660   -0.000694    0.000308   (  0.000016    0.000015    0.000023 )
   M - matrix:
       0.000006   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.3(2) 34.2(8) 49(1)       
      75(2)   82(2)   82(2) 
      V = 16160(500) 
   UB - matrix:
      -0.001818   -0.000037    0.000323   (  0.000005    0.000010    0.000015 )
      -0.001382    0.000322   -0.000306   (  0.000004    0.000008    0.000012 )
      -0.000964   -0.000702   -0.000297   (  0.000008    0.000015    0.000023 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 28 obs out of 38 (total:38,skipped:0) (73.68%)
    unit cell:
       10.3(2) 33.8(7) 48.4(9)       
      103(2)   93(2)   98(2)   
      V = 16103(500) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740478!
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)!
Peak table: 500(sub) 37(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTTSOLUTION  1:   2 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTTSOLUTION  1:   3 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTTSOLUTION  1:   4 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
UM TTTSOLUTION  2:   6 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTTSOLUTION  1:   7 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
UM TTTSOLUTION  2:   8 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
UM TTTSOLUTION  2:  10 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTTSOLUTION  1:  11 174(sub) 20(all), aP(44, 0)    6.46    7.86   10.44 107.82 102.54  91.46 pr:    490.41, r:     490.41
UM TTTSOLUTION  2:  12 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
Peak table: 500(sub) 37(all)
Best cell:   174 indexed, Niggli aP(44, 0):     6.46     7.86    10.44   107.82   102.54    91.46 prim:    490.41, red:     490.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 195(sub) 20(all), aP(44, 0)    6.43    7.83   10.46 108.39 102.58  91.96 pr:    484.99, r:     484.99
UM TTTSOLUTION  2:  14 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
Peak table: 500(sub) 37(all)
Best cell:   195 indexed, Niggli aP(44, 0):     6.43     7.83    10.46   108.39   102.58    91.96 prim:    484.99, red:     484.99
UM TTTSOLUTION  1:  15 195(sub) 20(all), aP(44, 0)    6.43    7.83   10.46 108.39 102.58  91.96 pr:    484.99, r:     484.99
UM TTTSOLUTION  2:  16 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
Peak table: 500(sub) 37(all)
Best cell:   195 indexed, Niggli aP(44, 0):     6.43     7.83    10.46   108.39   102.58    91.96 prim:    484.99, red:     484.99
UM TTTSOLUTION  1:  17 189(sub) 20(all), mI(37, 2)    8.20    6.50   18.56  89.90  93.94  89.21 pr:    493.28, r:     986.57
UM TTTSOLUTION  2:  18 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
UM TTTSOLUTION  3:  19 174(sub) 20(all), aP(31, 0)   10.01   10.28   10.38  84.88  70.25  78.57 pr:    985.45, r:     985.45
Peak table: 500(sub) 37(all)
Best cell:   189 indexed, Niggli mI(37, 2):     8.20     6.50    18.56    89.90    93.94    89.21 prim:    493.28, red:     986.57
UM TTTSOLUTION  1:  20 189(sub) 20(all), mI(37, 2)    8.20    6.50   18.56  89.90  93.94  89.21 pr:    493.28, r:     986.57
UM TTTSOLUTION  2:  21 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
UM TTTSOLUTION  3:  22 174(sub) 20(all), aP(31, 0)   10.01   10.28   10.38  84.88  70.25  78.57 pr:    985.45, r:     985.45
Peak table: 500(sub) 37(all)
Best cell:   189 indexed, Niggli mI(37, 2):     8.20     6.50    18.56    89.90    93.94    89.21 prim:    493.28, red:     986.57
UM TTTSOLUTION  1:  23 189(sub) 20(all), mI(37, 2)    8.20    6.50   18.56  89.90  93.94  89.21 pr:    493.28, r:     986.57
UM TTTSOLUTION  2:  24 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
UM TTTSOLUTION  3:  25 174(sub) 20(all), aP(31, 0)   10.01   10.28   10.38  84.88  70.25  78.57 pr:    985.45, r:     985.45
Peak table: 500(sub) 37(all)
Best cell:   189 indexed, Niggli mI(37, 2):     8.20     6.50    18.56    89.90    93.94    89.21 prim:    493.28, red:     986.57
UM TTTSOLUTION  1:  26 189(sub) 20(all), mI(37, 2)    8.20    6.50   18.56  89.90  93.94  89.21 pr:    493.28, r:     986.57
UM TTTSOLUTION  2:  27 141(sub) 21(all), aP(31, 0)   10.07   10.90   14.77  70.86  72.89  80.19 pr:   1458.76, r:    1458.76
UM TTTSOLUTION  3:  28 174(sub) 20(all), aP(31, 0)   10.01   10.28   10.38  84.88  70.25  78.57 pr:    985.45, r:     985.45
Peak table: 500(sub) 37(all)
Best cell:   189 indexed, Niggli mI(37, 2):     8.20     6.50    18.56    89.90    93.94    89.21 prim:    493.28, red:     986.57
Make subset: 0.00035
Make T-vectors: 0.07870
Make unit cell: 0.14272
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 37 (total:37,skipped:0) (64.86%)
   UB - matrix:
      -0.001387    0.000310   -0.002435   (  0.000005    0.000010    0.000015 )
       0.001838   -0.002552   -0.001013   (  0.000004    0.000008    0.000012 )
      -0.003380   -0.002018   -0.000631   (  0.000008    0.000015    0.000023 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.48(18)   7.9(2) 10.6(2)       
      112(3)     105(2)   88(2)   
      V = 481(20) 
UB fit with 24 obs out of 37 (total:37,skipped:0) (64.86%)
   UB - matrix:
      -0.001239    0.000164   -0.002399   (  0.000141    0.000134    0.000033 )
       0.002037   -0.002730   -0.000966   (  0.000098    0.000093    0.000023 )
      -0.003256   -0.002125   -0.000605   (  0.000106    0.000101    0.000025 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.48(18)   7.9(2) 10.6(2)       
      112(3)     105(2)   88(2)   
      V = 481(20) 
UB fit with 24 obs out of 37 (total:37,skipped:0) (64.86%)
   UB - matrix:
      -0.001239    0.000164   -0.002399   (  0.000141    0.000134    0.000033 )
       0.002037   -0.002730   -0.000966   (  0.000098    0.000093    0.000023 )
      -0.003256   -0.002125   -0.000605   (  0.000106    0.000101    0.000025 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.48(18)   7.9(2) 10.6(2)       
      112(3)     105(2)   88(2)   
      V = 481(20) 
Primitive unit cell refinement
UB fit with 24 obs out of 37 (total:37,skipped:0) (64.86%)
   UB - matrix:
      -0.001239    0.000164   -0.002399   (  0.000141    0.000134    0.000033 )
       0.002037   -0.002730   -0.000966   (  0.000098    0.000093    0.000023 )
      -0.003256   -0.002125   -0.000605   (  0.000106    0.000101    0.000025 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000012    0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.48(18)   7.9(2) 10.6(2)       
      112(3)     105(2)   88(2)   
      V = 481(20) 
   UB - matrix:
       0.001239    0.002562    0.002399   (  0.000093    0.000110    0.000022 )
      -0.002037   -0.001764    0.000966   (  0.000061    0.000073    0.000014 )
       0.003256   -0.001519    0.000605   (  0.000084    0.000099    0.000020 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000004   (  0.000000    0.000001    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 37 (total:37,skipped:0) (54.05%)
    unit cell:
        6.48(15)   7.85(17) 10.6(2)       
      111(2)     104(2)     92(2)   
      V = 481(17) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:07:59 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:07:59 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: 142 peaks in the peak location table
142 peak locations are merged to 41 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 41 unindexed peaks to the CrysAlis peak table (41 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:07:59 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...
42 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 1726740479!
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)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 118(sub) 20(all), aP(44, 0)   20.61   29.55   30.37  96.98  95.80 101.42 pr:  17848.01, r:   17848.01
Peak table: 500(sub) 42(all)
Best cell:   118 indexed, Niggli aP(44, 0):    20.61    29.55    30.37    96.98    95.80   101.42 prim:  17848.01, red:   17848.01
UM TTTSOLUTION  1:   2 118(sub) 20(all), aP(44, 0)   20.61   29.55   30.37  96.98  95.80 101.42 pr:  17848.01, r:   17848.01
UM TTTSOLUTION  2:   3 84(sub) 14(all), aP(44, 0)   19.63   23.89   32.50  98.83  94.14  93.28 pr:  14983.00, r:   14983.00
UM TTTSOLUTION  3:   4 108(sub) 14(all), aP(31, 0)   19.44   32.01   40.32  80.30  89.20  86.84 pr:  24687.31, r:   24687.31
Peak table: 500(sub) 42(all)
Best cell:   118 indexed, Niggli aP(44, 0):    20.61    29.55    30.37    96.98    95.80   101.42 prim:  17848.01, red:   17848.01
UM TTTSOLUTION  1:   5 118(sub) 20(all), aP(44, 0)   20.61   29.55   30.37  96.98  95.80 101.42 pr:  17848.01, r:   17848.01
UM TTTSOLUTION  2:   6 84(sub) 14(all), aP(44, 0)   19.63   23.89   32.50  98.83  94.14  93.28 pr:  14983.00, r:   14983.00
UM TTTSOLUTION  3:   7 108(sub) 14(all), aP(31, 0)   19.44   32.01   40.32  80.30  89.20  86.84 pr:  24687.31, r:   24687.31
Peak table: 500(sub) 42(all)
Best cell:   118 indexed, Niggli aP(44, 0):    20.61    29.55    30.37    96.98    95.80   101.42 prim:  17848.01, red:   17848.01
UM TTTSOLUTION  1:   8 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  2:   9 118(sub) 20(all), aP(44, 0)   20.61   29.55   30.37  96.98  95.80 101.42 pr:  17848.01, r:   17848.01
UM TTTSOLUTION  3:  10 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  4:  11 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
UM TTTSOLUTION  5:  12 120(sub) 16(all), aP(31, 0)   20.32   31.02   46.21  79.93  83.49  84.56 pr:  28411.85, r:   28411.85
UM TTTSOLUTION  6:  13 128(sub) 14(all), aP(44, 0)   19.86   23.57   30.29 107.89 106.04  90.68 pr:  12898.11, r:   12898.11
UM TTTSOLUTION  7:  14 115(sub) 14(all), aP(31, 0)   23.24   31.41   32.06  89.51  76.54  72.09 pr:  21600.53, r:   21600.53
Peak table: 500(sub) 42(all)
Best cell:   148 indexed, Niggli aP(31, 0):    23.57    30.06    40.39    83.85    82.43    72.44 prim:  26979.89, red:   26979.89
UM TTTSOLUTION  1:  15 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  2:  16 135(sub) 22(all), aP(44, 0)   32.31   51.36   66.98 103.06  92.64  99.97 pr: 106196.38, r:  106196.38
UM TTTSOLUTION  3:  17 118(sub) 20(all), aP(44, 0)   20.61   29.55   30.37  96.98  95.80 101.42 pr:  17848.01, r:   17848.01
UM TTTSOLUTION  4:  18 122(sub) 20(all), aP(31, 0)   26.57   37.31   48.56  73.46  80.00  72.69 pr:  43854.50, r:   43854.50
UM TTTSOLUTION  5:  19 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  6:  20 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
UM TTTSOLUTION  7:  21 120(sub) 16(all), aP(31, 0)   20.32   31.02   46.21  79.93  83.49  84.56 pr:  28411.85, r:   28411.85
Peak table: 500(sub) 42(all)
Best cell:   148 indexed, Niggli aP(31, 0):    23.57    30.06    40.39    83.85    82.43    72.44 prim:  26979.89, red:   26979.89
UM TTTSOLUTION  1:  22 134(sub) 26(all), aP(31, 0)   10.24   65.20   76.26  79.56  86.72  87.43 pr:  49981.64, r:   49981.64
UM TTTSOLUTION  2:  23 161(sub) 24(all), aP(31, 0)   10.25   30.38   63.06  77.61  85.91  88.73 pr:  19121.87, r:   19121.87
UM TTTSOLUTION  3:  24 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  4:  25 135(sub) 22(all), aP(44, 0)   32.31   51.36   66.98 103.06  92.64  99.97 pr: 106196.38, r:  106196.38
UM TTTSOLUTION  5:  26 122(sub) 20(all), aP(31, 0)   26.57   37.31   48.56  73.46  80.00  72.69 pr:  43854.50, r:   43854.50
UM TTTSOLUTION  6:  27 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  7:  28 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
Peak table: 500(sub) 42(all)
Best cell:   134 indexed, Niggli aP(31, 0):    10.24    65.20    76.26    79.56    86.72    87.43 prim:  49981.64, red:   49981.64
UM TTTSOLUTION  1:  29 134(sub) 26(all), aP(31, 0)   10.24   65.20   76.26  79.56  86.72  87.43 pr:  49981.64, r:   49981.64
UM TTTSOLUTION  2:  30 161(sub) 24(all), aP(31, 0)   10.25   30.38   63.06  77.61  85.91  88.73 pr:  19121.87, r:   19121.87
UM TTTSOLUTION  3:  31 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  4:  32 135(sub) 22(all), aP(44, 0)   32.31   51.36   66.98 103.06  92.64  99.97 pr: 106196.38, r:  106196.38
UM TTTSOLUTION  5:  33 122(sub) 20(all), aP(31, 0)   26.57   37.31   48.56  73.46  80.00  72.69 pr:  43854.50, r:   43854.50
UM TTTSOLUTION  6:  34 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  7:  35 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
Peak table: 500(sub) 42(all)
Best cell:   134 indexed, Niggli aP(31, 0):    10.24    65.20    76.26    79.56    86.72    87.43 prim:  49981.64, red:   49981.64
UM TTTSOLUTION  1:  36 134(sub) 26(all), aP(31, 0)   10.24   65.20   76.26  79.56  86.72  87.43 pr:  49981.64, r:   49981.64
UM TTTSOLUTION  2:  37 161(sub) 24(all), aP(31, 0)   10.25   30.38   63.06  77.61  85.91  88.73 pr:  19121.87, r:   19121.87
UM TTTSOLUTION  3:  38 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  4:  39 135(sub) 22(all), aP(44, 0)   32.31   51.36   66.98 103.06  92.64  99.97 pr: 106196.38, r:  106196.38
UM TTTSOLUTION  5:  40 122(sub) 20(all), aP(31, 0)   26.57   37.31   48.56  73.46  80.00  72.69 pr:  43854.50, r:   43854.50
UM TTTSOLUTION  6:  41 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  7:  42 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
Peak table: 500(sub) 42(all)
Best cell:   134 indexed, Niggli aP(31, 0):    10.24    65.20    76.26    79.56    86.72    87.43 prim:  49981.64, red:   49981.64
UM TTTSOLUTION  1:  43 134(sub) 26(all), aP(31, 0)   10.24   65.20   76.26  79.56  86.72  87.43 pr:  49981.64, r:   49981.64
UM TTTSOLUTION  2:  44 161(sub) 24(all), aP(31, 0)   10.25   30.38   63.06  77.61  85.91  88.73 pr:  19121.87, r:   19121.87
UM TTTSOLUTION  3:  45 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  4:  46 135(sub) 22(all), aP(44, 0)   32.31   51.36   66.98 103.06  92.64  99.97 pr: 106196.38, r:  106196.38
UM TTTSOLUTION  5:  47 122(sub) 20(all), aP(31, 0)   26.57   37.31   48.56  73.46  80.00  72.69 pr:  43854.50, r:   43854.50
UM TTTSOLUTION  6:  48 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  7:  49 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
Peak table: 500(sub) 42(all)
Best cell:   134 indexed, Niggli aP(31, 0):    10.24    65.20    76.26    79.56    86.72    87.43 prim:  49981.64, red:   49981.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  51 161(sub) 24(all), aP(31, 0)   10.25   30.38   63.06  77.61  85.91  88.73 pr:  19121.87, r:   19121.87
UM TTTSOLUTION  3:  52 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  4:  53 135(sub) 22(all), aP(44, 0)   32.31   51.36   66.98 103.06  92.64  99.97 pr: 106196.38, r:  106196.38
UM TTTSOLUTION  5:  54 122(sub) 20(all), aP(31, 0)   26.57   37.31   48.56  73.46  80.00  72.69 pr:  43854.50, r:   43854.50
UM TTTSOLUTION  6:  55 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  7:  56 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
UM TTTSOLUTION  1:  57 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  58 161(sub) 24(all), aP(31, 0)   10.25   30.38   63.06  77.61  85.91  88.73 pr:  19121.87, r:   19121.87
UM TTTSOLUTION  3:  59 148(sub) 22(all), aP(31, 0)   23.57   30.06   40.39  83.85  82.43  72.44 pr:  26979.89, r:   26979.89
UM TTTSOLUTION  4:  60 135(sub) 22(all), aP(44, 0)   32.31   51.36   66.98 103.06  92.64  99.97 pr: 106196.38, r:  106196.38
UM TTTSOLUTION  5:  61 123(sub) 18(all), aP(31, 0)   38.36   39.86   50.96  67.59  70.24  68.84 pr:  65341.41, r:   65341.41
UM TTTSOLUTION  6:  62 134(sub) 18(all), aP(31, 0)   29.21   49.40   54.80  83.29  80.41  76.89 pr:  75690.39, r:   75690.39
UM TTTSOLUTION  7:  63 173(sub) 16(all), aP(44, 0)   10.25   62.77   71.56 111.91  91.69  91.60 pr:  42654.84, r:   42654.84
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
UM TTTSOLUTION  1:  64 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  65 161(sub) 24(all), aP(31, 0)   10.25   30.38   63.06  77.61  85.91  88.73 pr:  19121.87, r:   19121.87
UM TTTSOLUTION  3:  66 211(sub) 24(all), aP(31, 0)   10.26   45.02   56.88  85.51  89.58  88.60 pr:  26180.39, r:   26180.39
UM TTTSOLUTION  4:  67 173(sub) 16(all), aP(44, 0)   10.25   62.77   71.56 111.91  91.69  91.60 pr:  42654.84, r:   42654.84
UM TTTSOLUTION  5:  68 163(sub) 12(all), aP(44, 0)    6.53   10.30   34.62  90.63  94.16  99.65 pr:   2288.72, r:    2288.72
UM TTTSOLUTION  6:  69 157(sub) 12(all), aP(31, 0)    7.18   10.29   63.77  85.48  87.63  88.19 pr:   4690.70, r:    4690.70
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
UM TTTSOLUTION  1:  70 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  71 211(sub) 24(all), aP(31, 0)   10.26   45.02   56.88  85.51  89.58  88.60 pr:  26180.39, r:   26180.39
UM TTTSOLUTION  3:  72 186(sub) 22(all), aP(44, 0)   10.34   38.32   40.11 109.08  92.43  92.46 pr:  14972.28, r:   14972.28
UM TTTSOLUTION  4:  73 166(sub) 16(all), mC(41, 2)   92.72   38.66   10.28  89.63  91.55  89.08 pr:  18414.42, r:   36828.85
UM TTTSOLUTION  5:  74 158(sub) 16(all), aP(31, 0)   10.22   20.06   26.50  84.91  83.30  78.10 pr:   5270.08, r:    5270.08
UM TTTSOLUTION  6:  75 173(sub) 16(all), aP(44, 0)   10.25   62.77   71.56 111.91  91.69  91.60 pr:  42654.84, r:   42654.84
UM TTTSOLUTION  7:  76 163(sub) 12(all), aP(44, 0)    6.53   10.30   34.62  90.63  94.16  99.65 pr:   2288.72, r:    2288.72
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  77 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  78 211(sub) 24(all), aP(31, 0)   10.26   45.02   56.88  85.51  89.58  88.60 pr:  26180.39, r:   26180.39
UM TTTSOLUTION  3:  79 178(sub) 22(all), aP(44, 0)   10.29   25.06   52.66  92.14  90.74  99.41 pr:  13385.15, r:   13385.15
UM TTTSOLUTION  4:  80 186(sub) 22(all), aP(44, 0)   10.34   38.32   40.11 109.08  92.43  92.46 pr:  14972.28, r:   14972.28
UM TTTSOLUTION  5:  81 196(sub) 20(all), aP(44, 0)   10.24   39.95   54.20 104.26  94.82  92.16 pr:  21385.16, r:   21385.16
UM TTTSOLUTION  6:  82 165(sub) 18(all), mI(43, 2)    7.04  131.77   10.27  89.93  92.55  89.49 pr:   4756.28, r:    9512.56
UM TTTSOLUTION  7:  83 166(sub) 16(all), mC(41, 2)   92.72   38.66   10.28  89.63  91.55  89.08 pr:  18414.42, r:   36828.85
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
UM TTTSOLUTION  1:  84 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  85 211(sub) 24(all), aP(31, 0)   10.26   45.02   56.88  85.51  89.58  88.60 pr:  26180.39, r:   26180.39
UM TTTSOLUTION  3:  86 178(sub) 22(all), aP(44, 0)   10.29   25.06   52.66  92.14  90.74  99.41 pr:  13385.15, r:   13385.15
UM TTTSOLUTION  4:  87 186(sub) 22(all), aP(44, 0)   10.34   38.32   40.11 109.08  92.43  92.46 pr:  14972.28, r:   14972.28
UM TTTSOLUTION  5:  88 196(sub) 20(all), aP(44, 0)   10.24   39.95   54.20 104.26  94.82  92.16 pr:  21385.16, r:   21385.16
UM TTTSOLUTION  6:  89 165(sub) 18(all), mI(43, 2)    7.04  131.77   10.27  89.93  92.55  89.49 pr:   4756.28, r:    9512.56
UM TTTSOLUTION  7:  90 180(sub) 18(all), aP(44, 0)   25.50   53.44   60.73  99.55 100.82  90.60 pr:  80077.31, r:   80077.31
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  91 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  92 211(sub) 24(all), aP(31, 0)   10.26   45.02   56.88  85.51  89.58  88.60 pr:  26180.39, r:   26180.39
UM TTTSOLUTION  3:  93 178(sub) 22(all), aP(44, 0)   10.29   25.06   52.66  92.14  90.74  99.41 pr:  13385.15, r:   13385.15
UM TTTSOLUTION  4:  94 186(sub) 22(all), aP(44, 0)   10.34   38.32   40.11 109.08  92.43  92.46 pr:  14972.28, r:   14972.28
UM TTTSOLUTION  5:  95 196(sub) 20(all), aP(44, 0)   10.24   39.95   54.20 104.26  94.82  92.16 pr:  21385.16, r:   21385.16
UM TTTSOLUTION  6:  96 165(sub) 18(all), mI(43, 2)    7.04  131.77   10.27  89.93  92.55  89.49 pr:   4756.28, r:    9512.56
UM TTTSOLUTION  7:  97 180(sub) 18(all), aP(44, 0)   25.50   53.44   60.73  99.55 100.82  90.60 pr:  80077.31, r:   80077.31
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
UM TTTSOLUTION  1:  98 166(sub) 26(all), aP(44, 0)   10.25   64.98   75.54 100.98  91.46  91.28 pr:  49334.49, r:   49334.49
UM TTTSOLUTION  2:  99 211(sub) 24(all), aP(31, 0)   10.26   45.02   56.88  85.51  89.58  88.60 pr:  26180.39, r:   26180.39
UM TTTSOLUTION  3: 100 178(sub) 22(all), aP(44, 0)   10.29   25.06   52.66  92.14  90.74  99.41 pr:  13385.15, r:   13385.15
UM TTTSOLUTION  4: 101 186(sub) 22(all), aP(44, 0)   10.34   38.32   40.11 109.08  92.43  92.46 pr:  14972.28, r:   14972.28
UM TTTSOLUTION  5: 102 196(sub) 20(all), aP(44, 0)   10.24   39.95   54.20 104.26  94.82  92.16 pr:  21385.16, r:   21385.16
UM TTTSOLUTION  6: 103 165(sub) 18(all), mI(43, 2)    7.04  131.77   10.27  89.93  92.55  89.49 pr:   4756.28, r:    9512.56
UM TTTSOLUTION  7: 104 180(sub) 18(all), aP(44, 0)   25.50   53.44   60.73  99.55 100.82  90.60 pr:  80077.31, r:   80077.31
Peak table: 500(sub) 42(all)
Best cell:   166 indexed, Niggli aP(44, 0):    10.25    64.98    75.54   100.98    91.46    91.28 prim:  49334.49, red:   49334.49
Make subset: 0.00032
Make T-vectors: 0.15858
Make unit cell: 0.25319
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
   UB - matrix:
      -0.002093   -0.000170   -0.000142   (  0.000093    0.000110    0.000022 )
      -0.001156    0.000132    0.000287   (  0.000061    0.000073    0.000014 )
      -0.000539    0.000329   -0.000111   (  0.000084    0.000099    0.000020 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.25(18) 64.8(6) 76(1)       
      101(1)     96(2)   93(1) 
      V = 49263(1100) 
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
   UB - matrix:
      -0.002107   -0.000185   -0.000165   (  0.000007    0.000007    0.000011 )
      -0.001165    0.000123    0.000272   (  0.000005    0.000005    0.000008 )
      -0.000540    0.000328   -0.000114   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.25(18) 64.8(6) 76(1)       
      101(1)     96(2)   93(1) 
      V = 49263(1100) 
UB fit with 26 obs out of 42 (total:42,skipped:0) (61.90%)
   UB - matrix:
      -0.002107   -0.000185   -0.000165   (  0.000007    0.000007    0.000011 )
      -0.001165    0.000123    0.000272   (  0.000005    0.000005    0.000008 )
      -0.000540    0.000328   -0.000114   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.26(12) 64.8(4) 77.0(8)       
      100.6(7)   90(1)   90.8(9) 
      V = 50353(700) 
Primitive unit cell refinement
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
   UB - matrix:
      -0.002107   -0.000185   -0.000165   (  0.000007    0.000007    0.000011 )
      -0.001165    0.000123    0.000272   (  0.000005    0.000005    0.000008 )
      -0.000540    0.000328   -0.000114   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000006    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.25(18) 64.8(6) 76(1)       
      101(1)     96(2)   93(1) 
      V = 49263(1100) 
   UB - matrix:
       0.001942   -0.000187    0.000168   (  0.000007    0.000011    0.000017 )
       0.001438    0.000121   -0.000269   (  0.000006    0.000009    0.000014 )
       0.000427    0.000327    0.000114   (  0.000001    0.000001    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 42 (total:42,skipped:0) (61.90%)
    unit cell:
      10.2(3) 64.8(9) 76(2)       
      78(2)   89(2)   87(2) 
      V = 49331(2000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740479!
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)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 41(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
UM TTTSOLUTION  1:   2 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
UM TTTSOLUTION  1:   3 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
UM TTTSOLUTION  1:   4 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
UM TTTSOLUTION  1:   6 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
UM TTTSOLUTION  1:   8 160(sub) 26(all), aP(31, 0)    6.47    9.19   10.03  69.49  72.90  85.55 pr:    533.50, r:     533.50
Peak table: 500(sub) 41(all)
Best cell:   160 indexed, Niggli aP(31, 0):     6.47     9.19    10.03    69.49    72.90    85.55 prim:    533.50, red:     533.50
Make subset: 0.00036
Make T-vectors: 0.08883
Make unit cell: 0.07433
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 25 obs out of 41 (total:41,skipped:0) (60.98%)
   UB - matrix:
      -0.000982    0.000387    0.002466   (  0.000007    0.000011    0.000017 )
      -0.002620   -0.002277    0.001098   (  0.000006    0.000009    0.000014 )
       0.002941   -0.001784    0.000702   (  0.000001    0.000001    0.000002 )
   M - matrix:
       0.000018    0.000003   -0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012   -0.000004   (  0.000001    0.000001    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.47(18)  8.0(2) 11.2(3)       
      67(3)     70(3)   91(2)   
      V = 492(20) 
UB fit with 25 obs out of 41 (total:41,skipped:0) (60.98%)
   UB - matrix:
      -0.001251    0.000053    0.002369   (  0.000120    0.000146    0.000038 )
      -0.003011   -0.002741    0.000963   (  0.000090    0.000109    0.000028 )
       0.002652   -0.002123    0.000606   (  0.000093    0.000113    0.000029 )
   M - matrix:
       0.000018    0.000003   -0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012   -0.000004   (  0.000001    0.000001    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.47(18)  8.0(2) 11.2(3)       
      67(3)     70(3)   91(2)   
      V = 492(20) 
UB fit with 26 obs out of 41 (total:41,skipped:0) (63.41%)
   UB - matrix:
      -0.001164    0.000159    0.002398   (  0.000106    0.000128    0.000032 )
      -0.003011   -0.002742    0.000963   (  0.000076    0.000092    0.000023 )
       0.002648   -0.002128    0.000605   (  0.000078    0.000095    0.000024 )
   M - matrix:
       0.000017    0.000002   -0.000004   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012   -0.000004   (  0.000000    0.000001    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.47(15)  7.83(19) 10.9(2)       
      69(2)     70(2)     92(2)   
      V = 479(19) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 25 obs out of 41 (total:41,skipped:0) (60.98%)
   UB - matrix:
      -0.001251    0.000053    0.002369   (  0.000120    0.000146    0.000038 )
      -0.003011   -0.002741    0.000963   (  0.000090    0.000109    0.000028 )
       0.002652   -0.002123    0.000606   (  0.000093    0.000113    0.000029 )
   M - matrix:
       0.000018    0.000003   -0.000004   (  0.000001    0.000001    0.000000 )
       0.000003    0.000012   -0.000004   (  0.000001    0.000001    0.000000 )
      -0.000004   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.47(18)  8.0(2) 11.2(3)       
      67(3)     70(3)   91(2)   
      V = 492(20) 
   UB - matrix:
       0.001234    0.002556    0.002398   (  0.000087    0.000101    0.000020 )
      -0.002047   -0.001778    0.000963   (  0.000058    0.000067    0.000014 )
       0.003253   -0.001523    0.000605   (  0.000078    0.000091    0.000018 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000001    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 41 (total:41,skipped:0) (51.22%)
    unit cell:
        6.47(14)   7.83(16) 10.55(19)       
      111(2)     104(2)     92(2)     
      V = 479(16) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:00 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:00 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: 152 peaks in the peak location table
152 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 12:08:00 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...
42 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 1726740480!
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)!
Peak table: 500(sub) 42(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 121(sub) 10(all), oF(26, 5)    9.00   18.95  217.27  89.38  91.00  90.58 pr:   9256.68, r:   37026.71
UM TTTSOLUTION  2:   2 113(sub) 10(all), aP(31, 0)   10.59   74.79   84.94  87.08  88.19  89.97 pr:  67140.79, r:   67140.79
UM TTTSOLUTION  3:   3 106(sub) 8(all), aP(44, 0)    9.15   53.87   80.47 106.31  92.76  92.01 pr:  37965.81, r:   37965.81
Peak table: 500(sub) 42(all)
Best cell:   121 indexed, Niggli oF(26, 5):     9.00    18.95   217.27    89.38    91.00    90.58 prim:   9256.68, red:   37026.71
UM TTTSOLUTION  1:   4 131(sub) 12(all), aP(31, 0)   10.51   21.61  110.33  85.49  88.48  80.72 pr:  24665.02, r:   24665.02
UM TTTSOLUTION  2:   5 121(sub) 10(all), oF(26, 5)    9.00   18.95  217.27  89.38  91.00  90.58 pr:   9256.68, r:   37026.71
UM TTTSOLUTION  3:   6 113(sub) 10(all), aP(31, 0)   10.59   74.79   84.94  87.08  88.19  89.97 pr:  67140.79, r:   67140.79
UM TTTSOLUTION  4:   7 106(sub) 8(all), aP(44, 0)    9.15   53.87   80.47 106.31  92.76  92.01 pr:  37965.81, r:   37965.81
Peak table: 500(sub) 42(all)
Best cell:   131 indexed, Niggli aP(31, 0):    10.51    21.61   110.33    85.49    88.48    80.72 prim:  24665.02, red:   24665.02
UM TTTSOLUTION  1:   8 119(sub) 14(all), aP(44, 0)   10.44  102.99  110.32 103.74  91.42  91.45 pr: 115090.49, r:  115090.49
UM TTTSOLUTION  2:   9 131(sub) 12(all), aP(31, 0)   10.51   21.61  110.33  85.49  88.48  80.72 pr:  24665.02, r:   24665.02
UM TTTSOLUTION  3:  10 121(sub) 10(all), oF(26, 5)    9.00   18.95  217.27  89.38  91.00  90.58 pr:   9256.68, r:   37026.71
UM TTTSOLUTION  4:  11 113(sub) 10(all), aP(31, 0)   10.59   74.79   84.94  87.08  88.19  89.97 pr:  67140.79, r:   67140.79
Peak table: 500(sub) 42(all)
Best cell:   119 indexed, Niggli aP(44, 0):    10.44   102.99   110.32   103.74    91.42    91.45 prim: 115090.49, red:  115090.49
UM TTTSOLUTION  1:  12 115(sub) 18(all), aP(31, 0)    8.82   10.57   12.93  78.37  87.05  73.45 pr:   1132.19, r:    1132.19
UM TTTSOLUTION  2:  13 107(sub) 14(all), mC(28, 2)   10.40  203.40   38.60  89.40  93.58  89.80 pr:  40763.51, r:   81527.02
UM TTTSOLUTION  3:  14 101(sub) 12(all), mC(29, 2)   10.58   30.43  106.37  90.64  91.66  89.56 pr:  17116.44, r:   34232.87
UM TTTSOLUTION  4:  15 117(sub) 12(all), mI(27, 2)  144.59   10.45  162.69  90.88  91.58  89.14 pr: 122845.39, r:  245690.79
UM TTTSOLUTION  5:  16 131(sub) 12(all), aP(31, 0)   10.51   21.61  110.33  85.49  88.48  80.72 pr:  24665.02, r:   24665.02
UM TTTSOLUTION  6:  17 121(sub) 10(all), oF(26, 5)    9.00   18.95  217.27  89.38  91.00  90.58 pr:   9256.68, r:   37026.71
UM TTTSOLUTION  7:  18 113(sub) 10(all), aP(31, 0)   10.59   74.79   84.94  87.08  88.19  89.97 pr:  67140.79, r:   67140.79
Peak table: 500(sub) 42(all)
Best cell:   115 indexed, Niggli aP(31, 0):     8.82    10.57    12.93    78.37    87.05    73.45 prim:   1132.19, red:    1132.19
UM TTTSOLUTION  1:  19 115(sub) 18(all), aP(31, 0)    8.82   10.57   12.93  78.37  87.05  73.45 pr:   1132.19, r:    1132.19
UM TTTSOLUTION  2:  20 107(sub) 14(all), mC(28, 2)   10.40  203.40   38.60  89.40  93.58  89.80 pr:  40763.51, r:   81527.02
UM TTTSOLUTION  3:  21 101(sub) 12(all), mC(29, 2)   10.58   30.43  106.37  90.64  91.66  89.56 pr:  17116.44, r:   34232.87
UM TTTSOLUTION  4:  22 117(sub) 12(all), mI(27, 2)  144.59   10.45  162.69  90.88  91.58  89.14 pr: 122845.39, r:  245690.79
UM TTTSOLUTION  5:  23 131(sub) 12(all), aP(31, 0)   10.51   21.61  110.33  85.49  88.48  80.72 pr:  24665.02, r:   24665.02
UM TTTSOLUTION  6:  24 121(sub) 10(all), oF(26, 5)    9.00   18.95  217.27  89.38  91.00  90.58 pr:   9256.68, r:   37026.71
UM TTTSOLUTION  7:  25 113(sub) 10(all), aP(31, 0)   10.59   74.79   84.94  87.08  88.19  89.97 pr:  67140.79, r:   67140.79
Peak table: 500(sub) 42(all)
Best cell:   115 indexed, Niggli aP(31, 0):     8.82    10.57    12.93    78.37    87.05    73.45 prim:   1132.19, red:    1132.19
UM TTTSOLUTION  1:  26 115(sub) 18(all), aP(31, 0)    8.82   10.57   12.93  78.37  87.05  73.45 pr:   1132.19, r:    1132.19
UM TTTSOLUTION  2:  27 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  3:  28 107(sub) 14(all), mC(28, 2)   10.40  203.40   38.60  89.40  93.58  89.80 pr:  40763.51, r:   81527.02
UM TTTSOLUTION  4:  29 117(sub) 12(all), mI(27, 2)  144.59   10.45  162.69  90.88  91.58  89.14 pr: 122845.39, r:  245690.79
UM TTTSOLUTION  5:  30 131(sub) 12(all), aP(31, 0)   10.51   21.61  110.33  85.49  88.48  80.72 pr:  24665.02, r:   24665.02
UM TTTSOLUTION  6:  31 121(sub) 10(all), oF(26, 5)    9.00   18.95  217.27  89.38  91.00  90.58 pr:   9256.68, r:   37026.71
UM TTTSOLUTION  7:  32 113(sub) 10(all), aP(31, 0)   10.59   74.79   84.94  87.08  88.19  89.97 pr:  67140.79, r:   67140.79
Peak table: 500(sub) 42(all)
Best cell:   115 indexed, Niggli aP(31, 0):     8.82    10.57    12.93    78.37    87.05    73.45 prim:   1132.19, red:    1132.19
UM TTTSOLUTION  1:  33 161(sub) 24(all), aP(31, 0)   10.41   15.48  108.04  89.86  88.65  77.48 pr:  16984.64, r:   16984.64
UM TTTSOLUTION  2:  34 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  3:  35 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  4:  36 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   161 indexed, Niggli aP(31, 0):    10.41    15.48   108.04    89.86    88.65    77.48 prim:  16984.64, red:   16984.64
UM TTTSOLUTION  1:  37 161(sub) 24(all), aP(31, 0)   10.41   15.48  108.04  89.86  88.65  77.48 pr:  16984.64, r:   16984.64
UM TTTSOLUTION  2:  38 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3:  39 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4:  40 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  5:  41 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   161 indexed, Niggli aP(31, 0):    10.41    15.48   108.04    89.86    88.65    77.48 prim:  16984.64, red:   16984.64
UM TTTSOLUTION  1:  42 161(sub) 24(all), aP(31, 0)   10.41   15.48  108.04  89.86  88.65  77.48 pr:  16984.64, r:   16984.64
UM TTTSOLUTION  2:  43 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3:  44 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4:  45 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  5:  46 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   161 indexed, Niggli aP(31, 0):    10.41    15.48   108.04    89.86    88.65    77.48 prim:  16984.64, red:   16984.64
UM TTTSOLUTION  1:  47 161(sub) 24(all), aP(31, 0)   10.41   15.48  108.04  89.86  88.65  77.48 pr:  16984.64, r:   16984.64
UM TTTSOLUTION  2:  48 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3:  49 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4:  50 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  5:  51 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   161 indexed, Niggli aP(31, 0):    10.41    15.48   108.04    89.86    88.65    77.48 prim:  16984.64, red:   16984.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  52 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  2:  53 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  3:  54 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  4:  55 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  5:  56 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
UM TTTSOLUTION  6:  57 135(sub) 12(all), aP(31, 0)   10.58   15.05   96.09  87.37  86.97  72.38 pr:  14559.18, r:   14559.18
Peak table: 500(sub) 42(all)
Best cell:   172 indexed, Niggli aP(31, 0):    10.50   108.59   110.29    88.52    88.59    87.44 prim: 125580.51, red:  125580.51
UM TTTSOLUTION  1:  58 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  2:  59 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  3:  60 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  4:  61 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  5:  62 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
UM TTTSOLUTION  6:  63 135(sub) 12(all), aP(31, 0)   10.58   15.05   96.09  87.37  86.97  72.38 pr:  14559.18, r:   14559.18
Peak table: 500(sub) 42(all)
Best cell:   172 indexed, Niggli aP(31, 0):    10.50   108.59   110.29    88.52    88.59    87.44 prim: 125580.51, red:  125580.51
UM TTTSOLUTION  1:  64 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  2:  65 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  3:  66 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  4:  67 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  5:  68 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
UM TTTSOLUTION  6:  69 135(sub) 12(all), aP(31, 0)   10.58   15.05   96.09  87.37  86.97  72.38 pr:  14559.18, r:   14559.18
Peak table: 500(sub) 42(all)
Best cell:   172 indexed, Niggli aP(31, 0):    10.50   108.59   110.29    88.52    88.59    87.44 prim: 125580.51, red:  125580.51
UM TTTSOLUTION  1:  70 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  2:  71 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  3:  72 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  4:  73 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  5:  74 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
UM TTTSOLUTION  6:  75 135(sub) 12(all), aP(31, 0)   10.58   15.05   96.09  87.37  86.97  72.38 pr:  14559.18, r:   14559.18
Peak table: 500(sub) 42(all)
Best cell:   172 indexed, Niggli aP(31, 0):    10.50   108.59   110.29    88.52    88.59    87.44 prim: 125580.51, red:  125580.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  76 157(sub) 24(all), aP(31, 0)   10.57   10.74   15.12  81.87  72.35  81.62 pr:   1609.45, r:    1609.45
UM TTTSOLUTION  2:  77 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3:  78 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4:  79 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  5:  80 205(sub) 16(all), mC(10, 2)   16.02   13.90   98.67  89.82  91.57  90.48 pr:  10977.72, r:   21955.44
UM TTTSOLUTION  6:  81 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  7:  82 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   157 indexed, Niggli aP(31, 0):    10.57    10.74    15.12    81.87    72.35    81.62 prim:   1609.45, red:    1609.45
UM TTTSOLUTION  1:  83 157(sub) 24(all), aP(31, 0)   10.57   10.74   15.12  81.87  72.35  81.62 pr:   1609.45, r:    1609.45
UM TTTSOLUTION  2:  84 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3:  85 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4:  86 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  5:  87 205(sub) 16(all), mC(10, 2)   16.02   13.90   98.67  89.82  91.57  90.48 pr:  10977.72, r:   21955.44
UM TTTSOLUTION  6:  88 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  7:  89 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   157 indexed, Niggli aP(31, 0):    10.57    10.74    15.12    81.87    72.35    81.62 prim:   1609.45, red:    1609.45
UM TTTSOLUTION  1:  90 157(sub) 24(all), aP(31, 0)   10.57   10.74   15.12  81.87  72.35  81.62 pr:   1609.45, r:    1609.45
UM TTTSOLUTION  2:  91 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3:  92 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4:  93 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  5:  94 205(sub) 16(all), mC(10, 2)   16.02   13.90   98.67  89.82  91.57  90.48 pr:  10977.72, r:   21955.44
UM TTTSOLUTION  6:  95 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  7:  96 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   157 indexed, Niggli aP(31, 0):    10.57    10.74    15.12    81.87    72.35    81.62 prim:   1609.45, red:    1609.45
UM TTTSOLUTION  1:  97 157(sub) 24(all), aP(31, 0)   10.57   10.74   15.12  81.87  72.35  81.62 pr:   1609.45, r:    1609.45
UM TTTSOLUTION  2:  98 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3:  99 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4: 100 146(sub) 18(all), aP(31, 0)   70.08   95.47  110.53  80.46  83.68  80.93 pr: 717436.73, r:  717436.73
UM TTTSOLUTION  5: 101 205(sub) 16(all), mC(10, 2)   16.02   13.90   98.67  89.82  91.57  90.48 pr:  10977.72, r:   21955.44
UM TTTSOLUTION  6: 102 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
UM TTTSOLUTION  7: 103 146(sub) 14(all), aP(31, 0)   20.44   69.67  108.13  84.07  85.43  86.59 pr: 152460.54, r:  152460.54
Peak table: 500(sub) 42(all)
Best cell:   157 indexed, Niggli aP(31, 0):    10.57    10.74    15.12    81.87    72.35    81.62 prim:   1609.45, red:    1609.45
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 104 157(sub) 24(all), aP(31, 0)   10.57   10.74   15.12  81.87  72.35  81.62 pr:   1609.45, r:    1609.45
UM TTTSOLUTION  2: 105 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3: 106 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4: 107 223(sub) 16(all), oC(13, 4)   13.89   15.91   99.67  89.27  90.41  89.89 pr:  11016.11, r:   22032.21
UM TTTSOLUTION  5: 108 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
Peak table: 500(sub) 42(all)
Best cell:   157 indexed, Niggli aP(31, 0):    10.57    10.74    15.12    81.87    72.35    81.62 prim:   1609.45, red:    1609.45
UM TTTSOLUTION  1: 109 157(sub) 24(all), aP(31, 0)   10.57   10.74   15.12  81.87  72.35  81.62 pr:   1609.45, r:    1609.45
UM TTTSOLUTION  2: 110 172(sub) 20(all), aP(31, 0)   10.50  108.59  110.29  88.52  88.59  87.44 pr: 125580.51, r:  125580.51
UM TTTSOLUTION  3: 111 176(sub) 18(all), aP(31, 0)   63.92   95.56  110.53  80.45  73.37  82.85 pr: 635775.36, r:  635775.36
UM TTTSOLUTION  4: 112 223(sub) 16(all), oC(13, 4)   13.89   15.91   99.67  89.27  90.41  89.89 pr:  11016.11, r:   22032.21
UM TTTSOLUTION  5: 113 171(sub) 16(all), mC(30, 2)   15.51  213.16   10.51  89.63 101.77  89.09 pr:  17013.00, r:   34025.99
Peak table: 500(sub) 42(all)
Best cell:   157 indexed, Niggli aP(31, 0):    10.57    10.74    15.12    81.87    72.35    81.62 prim:   1609.45, red:    1609.45
Make subset: 0.00036
Make T-vectors: 0.17714
Make unit cell: 0.28116
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
   UB - matrix:
       0.001246   -0.001189    0.001087   (  0.000087    0.000101    0.000020 )
       0.002175    0.000432   -0.001189   (  0.000058    0.000067    0.000014 )
      -0.000053    0.002011    0.000685   (  0.000078    0.000091    0.000018 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.5(4) 10.4(5) 14.4(6)       
      76(4)   69(4)   83(4)   
      V = 1424(100) 
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
   UB - matrix:
       0.001156   -0.001271    0.001218   (  0.000064    0.000059    0.000092 )
       0.002284    0.000538   -0.001344   (  0.000072    0.000066    0.000104 )
       0.000012    0.002081    0.000589   (  0.000079    0.000073    0.000115 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.5(4) 10.4(5) 14.4(6)       
      76(4)   69(4)   83(4)   
      V = 1424(100) 
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
   UB - matrix:
       0.001156   -0.001271    0.001218   (  0.000064    0.000059    0.000092 )
       0.002284    0.000538   -0.001344   (  0.000072    0.000066    0.000104 )
       0.000012    0.002081    0.000589   (  0.000079    0.000073    0.000115 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.5(4) 10.4(5) 14.4(6)       
      76(4)   69(4)   83(4)   
      V = 1424(100) 
Primitive unit cell refinement
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
   UB - matrix:
       0.001156   -0.001271    0.001218   (  0.000064    0.000059    0.000092 )
       0.002284    0.000538   -0.001344   (  0.000072    0.000066    0.000104 )
       0.000012    0.002081    0.000589   (  0.000079    0.000073    0.000115 )
   M - matrix:
       0.000007   -0.000000   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.5(4) 10.4(5) 14.4(6)       
      76(4)   69(4)   83(4)   
      V = 1424(100) 
   UB - matrix:
       0.001271   -0.001156   -0.001218   (  0.000059    0.000064    0.000092 )
      -0.000538   -0.002284    0.001344   (  0.000066    0.000072    0.000104 )
      -0.002081   -0.000012   -0.000589   (  0.000073    0.000079    0.000115 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 42 (total:42,skipped:0) (57.14%)
    unit cell:
      10.4(5) 10.5(4) 14.4(6)       
      69(4)   76(4)   83(4)   
      V = 1424(100) 
   UB - matrix:
       0.001278   -0.001152   -0.001238   (  0.000036    0.000039    0.000057 )
      -0.000499   -0.002234    0.001269   (  0.000023    0.000025    0.000037 )
      -0.002078   -0.000002   -0.000615   (  0.000034    0.000036    0.000053 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 42 (total:42,skipped:0) (52.38%)
    unit cell:
      10.4(2) 10.54(19) 14.4(3)       
      72(2)   77(2)     83(2)   
      V = 1452(50) 
   UB - matrix:
       0.001278   -0.001152   -0.001238   (  0.000036    0.000039    0.000057 )
      -0.000499   -0.002234    0.001269   (  0.000023    0.000025    0.000037 )
      -0.002078   -0.000002   -0.000615   (  0.000034    0.000036    0.000053 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 42 (total:42,skipped:0) (52.38%)
    unit cell:
      10.4(2) 10.54(19) 14.4(3)       
      72(2)   77(2)     83(2)   
      V = 1452(50) 
   UB - matrix:
       0.001278   -0.001152   -0.001238   (  0.000036    0.000039    0.000057 )
      -0.000499   -0.002234    0.001269   (  0.000023    0.000025    0.000037 )
      -0.002078   -0.000002   -0.000615   (  0.000034    0.000036    0.000053 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 42 (total:42,skipped:0) (52.38%)
    unit cell:
      10.4(2) 10.54(19) 14.4(3)       
      72(2)   77(2)     83(2)   
      V = 1452(50) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:01 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:01 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: 164 peaks in the peak location table
164 peak locations are merged to 48 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 48 unindexed peaks to the CrysAlis peak table (48 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:01 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...
54 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 1726740481!
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 75(sub) 16(all), aP(31, 0)   31.45   41.96   67.12  77.55  82.34  72.01 pr:  82057.25, r:   82057.25
Peak table: 500(sub) 54(all)
Best cell:    75 indexed, Niggli aP(31, 0):    31.45    41.96    67.12    77.55    82.34    72.01 prim:  82057.25, red:   82057.25
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   2 63(sub) 12(all), mP(35, 1)   30.03    5.69   46.30  90.30 106.95  89.11 pr:   7562.09, r:    7562.09
UM TTTSOLUTION  2:   3 57(sub) 10(all), aP(44, 0)   73.76   86.30   90.64 108.95  93.21  94.67 pr: 541797.43, r:  541797.43
Peak table: 500(sub) 54(all)
Best cell:    63 indexed, Niggli mP(35, 1):    30.03     5.69    46.30    90.30   106.95    89.11 prim:   7562.09, red:    7562.09
UM TTTSOLUTION  1:   4 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
Peak table: 500(sub) 54(all)
Best cell:    96 indexed, Niggli aP(44, 0):     6.21     7.16    23.18    91.49    93.80    99.32 prim:   1014.43, red:    1014.43
UM TTTSOLUTION  1:   5 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
Peak table: 500(sub) 54(all)
Best cell:    96 indexed, Niggli aP(44, 0):     6.21     7.16    23.18    91.49    93.80    99.32 prim:   1014.43, red:    1014.43
UM TTTSOLUTION  1:   6 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  2:   7 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
Peak table: 500(sub) 54(all)
Best cell:    96 indexed, Niggli aP(44, 0):     6.21     7.16    23.18    91.49    93.80    99.32 prim:   1014.43, red:    1014.43
UM TTTSOLUTION  1:   8 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  2:   9 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
Peak table: 500(sub) 54(all)
Best cell:    96 indexed, Niggli aP(44, 0):     6.21     7.16    23.18    91.49    93.80    99.32 prim:   1014.43, red:    1014.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  11 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  12 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
UM TTTSOLUTION  1:  13 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  14 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  15 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
UM TTTSOLUTION  1:  16 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  17 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  18 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
UM TTTSOLUTION  4:  19 117(sub) 12(all), aP(44, 0)   10.90   20.51   94.92  92.02  91.31  93.88 pr:  21159.57, r:   21159.57
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
UM TTTSOLUTION  1:  20 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  21 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  22 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
UM TTTSOLUTION  4:  23 117(sub) 12(all), aP(44, 0)   10.90   20.51   94.92  92.02  91.31  93.88 pr:  21159.57, r:   21159.57
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  25 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  26 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
UM TTTSOLUTION  4:  27 117(sub) 12(all), aP(44, 0)   10.90   20.51   94.92  92.02  91.31  93.88 pr:  21159.57, r:   21159.57
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
UM TTTSOLUTION  1:  28 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  29 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  30 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
UM TTTSOLUTION  4:  31 117(sub) 12(all), aP(44, 0)   10.90   20.51   94.92  92.02  91.31  93.88 pr:  21159.57, r:   21159.57
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  33 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  34 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
UM TTTSOLUTION  4:  35 117(sub) 12(all), aP(44, 0)   10.90   20.51   94.92  92.02  91.31  93.88 pr:  21159.57, r:   21159.57
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
UM TTTSOLUTION  1:  36 123(sub) 22(all), aP(31, 0)   20.52   50.94   68.67  76.96  87.65  79.75 pr:  68813.95, r:   68813.95
UM TTTSOLUTION  2:  37 96(sub) 18(all), aP(44, 0)    6.21    7.16   23.18  91.49  93.80  99.32 pr:   1014.43, r:    1014.43
UM TTTSOLUTION  3:  38 111(sub) 16(all), aP(44, 0)   10.16   25.32   29.46  91.64  92.89  90.12 pr:   7570.35, r:    7570.35
UM TTTSOLUTION  4:  39 117(sub) 12(all), aP(44, 0)   10.90   20.51   94.92  92.02  91.31  93.88 pr:  21159.57, r:   21159.57
Peak table: 500(sub) 54(all)
Best cell:   123 indexed, Niggli aP(31, 0):    20.52    50.94    68.67    76.96    87.65    79.75 prim:  68813.95, red:   68813.95
Make subset: 0.00033
Make T-vectors: 0.15065
Make unit cell: 0.14730
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 22 obs out of 54 (total:54,skipped:0) (40.74%)
   UB - matrix:
       0.000851    0.000305   -0.000094   (  0.000036    0.000039    0.000057 )
       0.000798   -0.000330    0.000244   (  0.000023    0.000025    0.000037 )
       0.000430   -0.000248   -0.000269   (  0.000034    0.000036    0.000053 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.50(12) 50.8(3) 68.9(2)       
      77.0(4)   87.1(4) 80.4(5) 
      V = 68896(500) 
UB fit with 22 obs out of 54 (total:54,skipped:0) (40.74%)
   UB - matrix:
       0.000850    0.000311   -0.000098   (  0.000002    0.000005    0.000003 )
       0.000797   -0.000325    0.000241   (  0.000001    0.000004    0.000002 )
       0.000430   -0.000248   -0.000269   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.50(12) 50.8(3) 68.9(2)       
      77.0(4)   87.1(4) 80.4(5) 
      V = 68896(500) 
UB fit with 22 obs out of 54 (total:54,skipped:0) (40.74%)
   UB - matrix:
       0.000850    0.000311   -0.000098   (  0.000002    0.000005    0.000003 )
       0.000797   -0.000325    0.000241   (  0.000001    0.000004    0.000002 )
       0.000430   -0.000248   -0.000269   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.50(12) 50.8(3) 68.9(2)       
      77.0(4)   87.1(4) 80.4(5) 
      V = 68896(500) 
Primitive unit cell refinement
UB fit with 22 obs out of 54 (total:54,skipped:0) (40.74%)
   UB - matrix:
       0.000850    0.000311   -0.000098   (  0.000002    0.000005    0.000003 )
       0.000797   -0.000325    0.000241   (  0.000001    0.000004    0.000002 )
       0.000430   -0.000248   -0.000269   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      20.50(12) 50.8(3) 68.9(2)       
      77.0(4)   87.1(4) 80.4(5) 
      V = 68896(500) 
   UB - matrix:
       0.000850    0.000311   -0.000098   (  0.000002    0.000005    0.000003 )
       0.000797   -0.000325    0.000241   (  0.000001    0.000004    0.000002 )
       0.000430   -0.000248   -0.000269   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000002   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 54 (total:54,skipped:0) (40.74%)
    unit cell:
      20.50(12) 50.8(3) 68.9(2)       
      77.0(4)   87.1(4) 80.4(5) 
      V = 68896(500) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740481!
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)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 48(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Make subset: 0.00202
Make T-vectors: 0.31647
Make unit cell: 0.09805
   UB - matrix:
       0.000850    0.000311   -0.000098   (  0.000002    0.000005    0.000003 )
       0.000797   -0.000325    0.000241   (  0.000001    0.000004    0.000002 )
       0.000430   -0.000248   -0.000269   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000001    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 3 obs out of 48 (total:48,skipped:0) (6.25%)
    unit cell:
      25.0399   40.9068   77.2082         
      69.3369   67.0927   94.5349   
      V = 65977.6092   
AUTO INFO: Dirax ended...
AUTO INFO: Restoring previously found cell...
AUTO INFO: Confirming unit cell...
   UB - matrix:
       0.001289   -0.001141   -0.001253   (  0.000034    0.000037    0.000055 )
      -0.000498   -0.002234    0.001269   (  0.000022    0.000024    0.000035 )
      -0.002096   -0.000019   -0.000591   (  0.000035    0.000038    0.000056 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 48 (total:48,skipped:0) (47.92%)
    unit cell:
      10.3(2) 10.55(18) 14.4(3)       
      72(2)   76(2)     83(2)   
      V = 1443(50) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:02 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:02 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: 177 peaks in the peak location table
177 peak locations are merged to 54 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 54 unindexed peaks to the CrysAlis peak table (54 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:02 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...
66 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 1726740482!
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 65(sub) 14(all), aP(44, 0)    9.45   10.40   12.98  95.48 101.04 102.92 pr:   1207.28, r:    1207.28
UM TTTSOLUTION  2:   2 57(sub) 12(all), aP(44, 0)   17.40   19.03   20.77 116.49  95.43 100.09 pr:   5945.74, r:    5945.74
UM TTTSOLUTION  3:   3 58(sub) 12(all), aP(44, 0)   17.11   17.39   34.96  94.89  93.47 115.40 pr:   9307.59, r:    9307.59
UM TTTSOLUTION  4:   4 67(sub) 10(all), aP(44, 0)    9.08   10.52   12.03 107.57  94.16  97.54 pr:   1077.83, r:    1077.83
Peak table: 500(sub) 66(all)
Best cell:    65 indexed, Niggli aP(44, 0):     9.45    10.40    12.98    95.48   101.04   102.92 prim:   1207.28, red:    1207.28
UM TTTSOLUTION  1:   5 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:   6 58(sub) 12(all), aP(44, 0)   17.11   17.39   34.96  94.89  93.47 115.40 pr:   9307.59, r:    9307.59
UM TTTSOLUTION  3:   7 67(sub) 10(all), aP(44, 0)    9.08   10.52   12.03 107.57  94.16  97.54 pr:   1077.83, r:    1077.83
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTTSOLUTION  1:   8 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:   9 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  10 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  11 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  12 65(sub) 18(all), aP(44, 0)   20.77   58.01   83.62  91.75  96.29  97.88 pr:  99124.11, r:   99124.11
UM TTTSOLUTION  6:  13 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
UM TTTSOLUTION  7:  14 78(sub) 16(all), aP(31, 0)    7.40   19.92   26.91  84.90  88.77  85.93 pr:   3939.93, r:    3939.93
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTTSOLUTION  1:  15 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  16 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  17 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  18 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  19 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  20 65(sub) 18(all), aP(44, 0)   20.77   58.01   83.62  91.75  96.29  97.88 pr:  99124.11, r:   99124.11
UM TTTSOLUTION  7:  21 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTTSOLUTION  1:  22 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  23 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  24 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  25 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  26 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  27 65(sub) 18(all), aP(44, 0)   20.77   58.01   83.62  91.75  96.29  97.88 pr:  99124.11, r:   99124.11
UM TTTSOLUTION  7:  28 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  30 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  31 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  32 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  33 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  34 65(sub) 18(all), aP(44, 0)   20.77   58.01   83.62  91.75  96.29  97.88 pr:  99124.11, r:   99124.11
UM TTTSOLUTION  7:  35 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTTSOLUTION  1:  36 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  37 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  38 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  39 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  40 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  41 65(sub) 18(all), aP(44, 0)   20.77   58.01   83.62  91.75  96.29  97.88 pr:  99124.11, r:   99124.11
UM TTTSOLUTION  7:  42 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  44 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  45 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  46 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  47 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  48 65(sub) 18(all), aP(44, 0)   20.77   58.01   83.62  91.75  96.29  97.88 pr:  99124.11, r:   99124.11
UM TTTSOLUTION  7:  49 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTTSOLUTION  1:  50 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  51 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  52 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  53 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  54 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  55 94(sub) 16(all), aP(31, 0)    7.43   11.41   12.08  78.25  88.71  88.12 pr:   1002.42, r:    1002.42
UM TTTSOLUTION  7:  56 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  58 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  59 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  60 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  61 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  62 94(sub) 16(all), aP(31, 0)    7.43   11.41   12.08  78.25  88.71  88.12 pr:   1002.42, r:    1002.42
UM TTTSOLUTION  7:  63 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
UM TTTSOLUTION  1:  64 83(sub) 22(all), aP(44, 0)   31.34   67.79   88.86  95.86  97.40  96.21 pr: 184843.90, r:  184843.90
UM TTTSOLUTION  2:  65 79(sub) 22(all), aP(44, 0)   58.85   84.00   87.29 101.60  97.17  90.85 pr: 419047.80, r:  419047.80
UM TTTSOLUTION  3:  66 84(sub) 18(all), aP(31, 0)    7.39   13.14   48.53  86.20  88.97  77.44 pr:   4590.88, r:    4590.88
UM TTTSOLUTION  4:  67 69(sub) 18(all), aP(31, 0)   13.59   56.62   83.35  86.91  88.08  87.29 pr:  63931.42, r:   63931.42
UM TTTSOLUTION  5:  68 78(sub) 18(all), aP(44, 0)   17.30   48.01   92.48  97.23  92.44  96.91 pr:  75518.14, r:   75518.14
UM TTTSOLUTION  6:  69 94(sub) 16(all), aP(31, 0)    7.43   11.41   12.08  78.25  88.71  88.12 pr:   1002.42, r:    1002.42
UM TTTSOLUTION  7:  70 76(sub) 16(all), aP(31, 0)    7.40   12.99   26.92  86.87  88.84  77.24 pr:   2519.71, r:    2519.71
Peak table: 500(sub) 66(all)
Best cell:    83 indexed, Niggli aP(44, 0):    31.34    67.79    88.86    95.86    97.40    96.21 prim: 184843.90, red:  184843.90
Make subset: 0.00035
Make T-vectors: 0.11645
Make unit cell: 0.18308
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 18 obs out of 66 (total:66,skipped:0) (27.27%)
   UB - matrix:
       0.000550    0.000034   -0.000181   (  0.000034    0.000037    0.000055 )
      -0.000336   -0.000326   -0.000150   (  0.000022    0.000024    0.000035 )
      -0.000497    0.000183   -0.000165   (  0.000035    0.000038    0.000056 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      30.9(2) 70.4(6) 88.6(7)       
      94.2(7) 95.9(7) 95.0(7) 
      V = 190604(2000) 
UB fit with 18 obs out of 66 (total:66,skipped:0) (27.27%)
   UB - matrix:
       0.000571    0.000044   -0.000180   (  0.000009    0.000005    0.000000 )
      -0.000301   -0.000308   -0.000149   (  0.000008    0.000004    0.000000 )
      -0.000506    0.000178   -0.000165   (  0.000005    0.000003    0.000000 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      30.9(2) 70.4(6) 88.6(7)       
      94.2(7) 95.9(7) 95.0(7) 
      V = 190604(2000) 
UB fit with 22 obs out of 66 (total:66,skipped:0) (33.33%)
   UB - matrix:
       0.000576    0.000047   -0.000180   (  0.000010    0.000005    0.000000 )
      -0.000294   -0.000305   -0.000148   (  0.000010    0.000005    0.000000 )
      -0.000512    0.000175   -0.000165   (  0.000008    0.000004    0.000000 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      30.7(3) 71.3(8) 88.6(9)       
      93.9(8) 95.6(8) 94.9(8) 
      V = 191654(3000) 
Primitive unit cell refinement
UB fit with 18 obs out of 66 (total:66,skipped:0) (27.27%)
   UB - matrix:
       0.000571    0.000044   -0.000180   (  0.000009    0.000005    0.000000 )
      -0.000301   -0.000308   -0.000149   (  0.000008    0.000004    0.000000 )
      -0.000506    0.000178   -0.000165   (  0.000005    0.000003    0.000000 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
      30.9(2) 70.4(6) 88.6(7)       
      94.2(7) 95.9(7) 95.0(7) 
      V = 190604(2000) 
   UB - matrix:
       0.000576    0.000047   -0.000180   (  0.000010    0.000005    0.000000 )
      -0.000294   -0.000305   -0.000148   (  0.000010    0.000005    0.000000 )
      -0.000512    0.000175   -0.000165   (  0.000008    0.000004    0.000000 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 66 (total:66,skipped:0) (33.33%)
    unit cell:
      30.7(3) 71.3(8) 88.6(9)       
      93.9(8) 95.6(8) 94.9(8) 
      V = 191654(3000) 
AUTO INFO: Delta ttt unsuccessful
AUTO INFO: delta ttt finished with error(s)...
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726740482!
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)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 500(sub) 54(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 148(sub) 35(all), aP(44, 0)    6.64    8.10   10.60 110.80 105.06  91.75 pr:    509.40, r:     509.40
UM TTTSOLUTION  2:   2 131(sub) 35(all), aP(31, 0)   10.29   10.50   10.62  84.73  79.41  63.20 pr:   1007.51, r:    1007.51
Peak table: 500(sub) 54(all)
Best cell:   148 indexed, Niggli aP(44, 0):     6.64     8.10    10.60   110.80   105.06    91.75 prim:    509.40, red:     509.40
UM TTTSOLUTION  1:   3 148(sub) 35(all), aP(44, 0)    6.64    8.10   10.60 110.80 105.06  91.75 pr:    509.40, r:     509.40
UM TTTSOLUTION  2:   4 131(sub) 35(all), aP(31, 0)   10.29   10.50   10.62  84.73  79.41  63.20 pr:   1007.51, r:    1007.51
Peak table: 500(sub) 54(all)
Best cell:   148 indexed, Niggli aP(44, 0):     6.64     8.10    10.60   110.80   105.06    91.75 prim:    509.40, red:     509.40
UM TTTSOLUTION  1:   5 148(sub) 35(all), aP(44, 0)    6.64    8.10   10.60 110.80 105.06  91.75 pr:    509.40, r:     509.40
UM TTTSOLUTION  2:   6 131(sub) 35(all), aP(31, 0)   10.29   10.50   10.62  84.73  79.41  63.20 pr:   1007.51, r:    1007.51
Peak table: 500(sub) 54(all)
Best cell:   148 indexed, Niggli aP(44, 0):     6.64     8.10    10.60   110.80   105.06    91.75 prim:    509.40, red:     509.40
UM TTTSOLUTION  1:   7 148(sub) 35(all), aP(44, 0)    6.64    8.10   10.60 110.80 105.06  91.75 pr:    509.40, r:     509.40
UM TTTSOLUTION  2:   8 131(sub) 35(all), aP(31, 0)   10.29   10.50   10.62  84.73  79.41  63.20 pr:   1007.51, r:    1007.51
Peak table: 500(sub) 54(all)
Best cell:   148 indexed, Niggli aP(44, 0):     6.64     8.10    10.60   110.80   105.06    91.75 prim:    509.40, red:     509.40
Make subset: 0.00127
Make T-vectors: 0.28904
Make unit cell: 0.10874
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 54 (total:54,skipped:0) (59.26%)
   UB - matrix:
      -0.001236    0.000205   -0.002380   (  0.000010    0.000005    0.000000 )
       0.001888   -0.002574   -0.000987   (  0.000010    0.000005    0.000000 )
      -0.003246   -0.002130   -0.000601   (  0.000008    0.000004    0.000000 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    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:
        6.64(11)   8.03(13) 10.71(14)       
      113(1)     103(1)     92(1)     
      V = 506(14) 
UB fit with 32 obs out of 54 (total:54,skipped:0) (59.26%)
   UB - matrix:
      -0.001142    0.000079   -0.002376   (  0.000074    0.000071    0.000019 )
       0.001943   -0.002647   -0.000986   (  0.000060    0.000058    0.000015 )
      -0.003206   -0.002180   -0.000595   (  0.000065    0.000062    0.000017 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    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:
        6.64(11)   8.03(13) 10.71(14)       
      113(1)     103(1)     92(1)     
      V = 506(14) 
UB fit with 35 obs out of 54 (total:54,skipped:0) (64.81%)
   UB - matrix:
      -0.001119    0.000060   -0.002372   (  0.000058    0.000055    0.000016 )
       0.001959   -0.002665   -0.000983   (  0.000046    0.000044    0.000013 )
      -0.003234   -0.002150   -0.000601   (  0.000049    0.000047    0.000014 )
   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:
        6.59(9)   8.07(10) 10.76(11)       
      114(1)    103(1)     91(1)     
      V = 506(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 32 obs out of 54 (total:54,skipped:0) (59.26%)
   UB - matrix:
      -0.001142    0.000079   -0.002376   (  0.000074    0.000071    0.000019 )
       0.001943   -0.002647   -0.000986   (  0.000060    0.000058    0.000015 )
      -0.003206   -0.002180   -0.000595   (  0.000065    0.000062    0.000017 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000001    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:
        6.64(11)   8.03(13) 10.71(14)       
      113(1)     103(1)     92(1)     
      V = 506(14) 
   UB - matrix:
      -0.001119   -0.002431    0.002372   (  0.000040    0.000048    0.000011 )
       0.001959    0.001681    0.000983   (  0.000033    0.000041    0.000009 )
      -0.003234    0.001550    0.000601   (  0.000043    0.000053    0.000012 )
   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 29 obs out of 54 (total:54,skipped:0) (53.70%)
    unit cell:
       6.59(8)  8.07(9) 10.54(11)       
      69.2(10) 75.7(10) 88.9(10)  
      V = 506(9) 
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:03 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: 193 peaks in the peak location table
193 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 12:08:03 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...
82 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 1726740483!
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 20(sub) 24(all), aP(31, 0)   10.15   10.39   68.06  87.11  89.57  83.21 pr:   7120.51, r:    7120.51
UM TTTSOLUTION  2:   2 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
UM TTTSOLUTION  3:   3 18(sub) 20(all), aP(31, 0)   10.21   16.12   67.44  83.43  87.05  81.53 pr:  10901.42, r:   10901.42
Peak table: 82(sub) 82(all)
Best cell:    20 indexed, Niggli aP(31, 0):    10.15    10.39    68.06    87.11    89.57    83.21 prim:   7120.51, red:    7120.51
UM TTTSOLUTION  1:   4 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:   5 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTTSOLUTION  1:   6 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:   7 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTTSOLUTION  1:   8 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:   9 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTTSOLUTION  1:  10 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:  11 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:  13 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTTSOLUTION  1:  14 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:  15 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:  17 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTTSOLUTION  1:  18 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:  19 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:  21 24(sub) 22(all), mP(34, 1)    6.78   65.77    8.23  90.09  93.97  90.17 pr:   3659.40, r:    3659.40
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
UM TTTSOLUTION  1:  22 31(sub) 28(all), aP(31, 0)    3.48    3.99    4.90  89.35  72.92  71.29 pr:     61.30, r:      61.30
UM TTTSOLUTION  2:  23 25(sub) 26(all), aP(31, 0)   10.27   10.82   11.48  89.97  69.57  80.36 pr:   1176.39, r:    1176.39
UM TTTSOLUTION  3:  24 28(sub) 24(all), mI(43, 2)   10.19   76.09   15.79  89.05  99.21  90.42 pr:   6044.70, r:   12089.41
Peak table: 82(sub) 82(all)
Best cell:    31 indexed, Niggli aP(31, 0):     3.48     3.99     4.90    89.35    72.92    71.29 prim:     61.30, red:      61.30
Make subset: 0.00001
Make T-vectors: 0.01038
Make unit cell: 0.06635
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
   UB - matrix:
      -0.006336    0.004703   -0.000728   (  0.000040    0.000048    0.000011 )
       0.003897    0.004404   -0.000554   (  0.000033    0.000041    0.000009 )
       0.002948   -0.001726   -0.005305   (  0.000043    0.000053    0.000012 )
   M - matrix:
       0.000067   -0.000019   -0.000013   (  0.000005    0.000002    0.000001 )
      -0.000019    0.000044    0.000004   (  0.000002    0.000000    0.000000 )
      -0.000013    0.000004    0.000029   (  0.000001    0.000000    0.000000 )
    unit cell:
       3.41(10)  4.05(11)  4.91(4)       
      90(1)     74(1)     70(3)    
      V = 61(3) 
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
   UB - matrix:
      -0.006670    0.004665   -0.000624   (  0.000381    0.000037    0.000038 )
       0.003797    0.004394   -0.000518   (  0.000240    0.000024    0.000024 )
       0.002868   -0.001737   -0.005292   (  0.000155    0.000015    0.000015 )
   M - matrix:
       0.000067   -0.000019   -0.000013   (  0.000005    0.000002    0.000001 )
      -0.000019    0.000044    0.000004   (  0.000002    0.000000    0.000000 )
      -0.000013    0.000004    0.000029   (  0.000001    0.000000    0.000000 )
    unit cell:
       3.41(10)  4.05(11)  4.91(4)       
      90(1)     74(1)     70(3)    
      V = 61(3) 
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
   UB - matrix:
      -0.006670    0.004665   -0.000624   (  0.000381    0.000037    0.000038 )
       0.003797    0.004394   -0.000518   (  0.000240    0.000024    0.000024 )
       0.002868   -0.001737   -0.005292   (  0.000155    0.000015    0.000015 )
   M - matrix:
       0.000064   -0.000016   -0.000015   (  0.000003    0.000001    0.000001 )
      -0.000016    0.000046    0.000004   (  0.000001    0.000000    0.000000 )
      -0.000015    0.000004    0.000028   (  0.000001    0.000000    0.000000 )
    unit cell:
       3.48(7)  3.89(7)  5.05(3)       
      91.2(9)  71(1)    74(2)    
      V = 62(2) 
Primitive unit cell refinement
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
   UB - matrix:
      -0.006670    0.004665   -0.000624   (  0.000381    0.000037    0.000038 )
       0.003797    0.004394   -0.000518   (  0.000240    0.000024    0.000024 )
       0.002868   -0.001737   -0.005292   (  0.000155    0.000015    0.000015 )
   M - matrix:
       0.000067   -0.000019   -0.000013   (  0.000005    0.000002    0.000001 )
      -0.000019    0.000044    0.000004   (  0.000002    0.000000    0.000000 )
      -0.000013    0.000004    0.000029   (  0.000001    0.000000    0.000000 )
    unit cell:
       3.41(10)  4.05(11)  4.91(4)       
      90(1)     74(1)     70(3)    
      V = 61(3) 
   UB - matrix:
      -0.006105   -0.004775    0.000531   (  0.000236    0.000025    0.000022 )
       0.004155   -0.004463    0.000458   (  0.000157    0.000016    0.000014 )
       0.003078    0.001696    0.005257   (  0.000108    0.000011    0.000010 )
   M - matrix:
       0.000064    0.000016    0.000015   (  0.000003    0.000001    0.000001 )
       0.000016    0.000046    0.000004   (  0.000001    0.000000    0.000000 )
       0.000015    0.000004    0.000028   (  0.000001    0.000000    0.000000 )
UB fit with 28 obs out of 82 (total:82,skipped:0) (34.15%)
    unit cell:
       3.48(7)   3.89(7)   5.05(3)       
      91.2(9)  109(1)    106(2)    
      V = 62(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 23 obs out of 62 (total:62,skipped:0) (37.10%)
    unit cell:
       3.48(7)   3.89(7)   5.05(3)       
      91.2(9)  109(1)    106(2)    
      V = 62(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 23 obs out of 62 (total:62,skipped:0) (37.10%)
    unit cell:
       3.48(7)   3.89(7)   5.05(3)       
      91.2(9)  109(1)    106(2)    
      V = 62(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 23 obs out of 62 (total:62,skipped:0) (37.10%)
    unit cell:
       3.48(7)   3.89(7)   5.05(3)       
      91.2(9)  109(1)    106(2)    
      V = 62(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:03 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:03 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: 198 peaks in the peak location table
198 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 12:08:03 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...
76 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 1726740483!
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 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:   2 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  3:   3 39(sub) 38(all), aP(31, 0)    7.67   13.53   14.79  87.60  75.10  76.06 pr:   1439.29, r:    1439.29
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTTSOLUTION  1:   4 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:   5 40(sub) 44(all), aP(44, 0)    7.89   11.10   13.74 113.33  93.27 106.48 pr:   1039.96, r:    1039.96
UM TTTSOLUTION  3:   6 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  4:   7 39(sub) 38(all), aP(31, 0)    7.67   13.53   14.79  87.60  75.10  76.06 pr:   1439.29, r:    1439.29
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTTSOLUTION  1:   8 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:   9 40(sub) 44(all), aP(44, 0)    7.89   11.10   13.74 113.33  93.27 106.48 pr:   1039.96, r:    1039.96
UM TTTSOLUTION  3:  10 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  4:  11 40(sub) 32(all), mC(28, 2)    7.64   28.37   13.49  89.37 103.58  89.28 pr:   1421.43, r:    2842.86
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTTSOLUTION  1:  12 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:  13 40(sub) 44(all), aP(44, 0)    7.89   11.10   13.74 113.33  93.27 106.48 pr:   1039.96, r:    1039.96
UM TTTSOLUTION  3:  14 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  4:  15 40(sub) 32(all), mC(28, 2)    7.64   28.37   13.49  89.37 103.58  89.28 pr:   1421.43, r:    2842.86
UM TTTSOLUTION  5:  16 35(sub) 30(all), aP(31, 0)    7.77   13.58   19.82  70.29  83.77  88.13 pr:   1957.94, r:    1957.94
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:  18 40(sub) 44(all), aP(44, 0)    7.89   11.10   13.74 113.33  93.27 106.48 pr:   1039.96, r:    1039.96
UM TTTSOLUTION  3:  19 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  4:  20 40(sub) 32(all), mC(28, 2)    7.64   28.37   13.49  89.37 103.58  89.28 pr:   1421.43, r:    2842.86
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTTSOLUTION  1:  21 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:  22 34(sub) 50(all), aP(31, 0)   10.16   10.78   11.08  79.49  82.41  63.88 pr:   1069.17, r:    1069.17
UM TTTSOLUTION  3:  23 46(sub) 48(all), aP(31, 0)    9.93   10.17   10.80  63.81  80.77  82.34 pr:    962.77, r:     962.77
UM TTTSOLUTION  4:  24 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  5:  25 40(sub) 42(all), aP(44, 0)    9.91   10.95   17.79  92.70  99.89  91.27 pr:   1899.97, r:    1899.97
UM TTTSOLUTION  6:  26 36(sub) 40(all), aP(44, 0)   11.01   13.72   16.03  93.87 107.58 112.20 pr:   2090.68, r:    2090.68
UM TTTSOLUTION  7:  27 40(sub) 32(all), mC(28, 2)    7.64   28.37   13.49  89.37 103.58  89.28 pr:   1421.43, r:    2842.86
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:  29 34(sub) 50(all), aP(31, 0)   10.16   10.78   11.08  79.49  82.41  63.88 pr:   1069.17, r:    1069.17
UM TTTSOLUTION  3:  30 46(sub) 48(all), aP(31, 0)    9.93   10.17   10.80  63.81  80.77  82.34 pr:    962.77, r:     962.77
UM TTTSOLUTION  4:  31 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  5:  32 40(sub) 42(all), aP(44, 0)    9.91   10.95   17.79  92.70  99.89  91.27 pr:   1899.97, r:    1899.97
UM TTTSOLUTION  6:  33 42(sub) 40(all), aP(31, 0)    7.73   10.96   13.13  68.25  89.13  70.22 pr:    964.00, r:     964.00
UM TTTSOLUTION  7:  34 36(sub) 40(all), aP(44, 0)   11.01   13.72   16.03  93.87 107.58 112.20 pr:   2090.68, r:    2090.68
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTTSOLUTION  1:  35 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:  36 34(sub) 50(all), aP(31, 0)   10.16   10.78   11.08  79.49  82.41  63.88 pr:   1069.17, r:    1069.17
UM TTTSOLUTION  3:  37 46(sub) 48(all), aP(31, 0)    9.93   10.17   10.80  63.81  80.77  82.34 pr:    962.77, r:     962.77
UM TTTSOLUTION  4:  38 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  5:  39 40(sub) 42(all), aP(44, 0)    9.91   10.95   17.79  92.70  99.89  91.27 pr:   1899.97, r:    1899.97
UM TTTSOLUTION  6:  40 42(sub) 40(all), aP(31, 0)    7.73   10.96   13.13  68.25  89.13  70.22 pr:    964.00, r:     964.00
UM TTTSOLUTION  7:  41 42(sub) 40(all), aP(31, 0)    7.73   10.96   13.13  68.25  89.13  70.22 pr:    964.00, r:     964.00
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:  43 44(sub) 50(all), aP(31, 0)   10.01   10.24   10.69  63.17  81.92  80.68 pr:    961.89, r:     961.89
UM TTTSOLUTION  3:  44 46(sub) 48(all), aP(31, 0)    9.93   10.17   10.80  63.81  80.77  82.34 pr:    962.77, r:     962.77
UM TTTSOLUTION  4:  45 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  5:  46 40(sub) 42(all), aP(44, 0)    9.91   10.95   17.79  92.70  99.89  91.27 pr:   1899.97, r:    1899.97
UM TTTSOLUTION  6:  47 42(sub) 40(all), aP(31, 0)    7.73   10.96   13.13  68.25  89.13  70.22 pr:    964.00, r:     964.00
UM TTTSOLUTION  7:  48 42(sub) 40(all), aP(31, 0)    7.73   10.96   13.13  68.25  89.13  70.22 pr:    964.00, r:     964.00
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
UM TTTSOLUTION  1:  49 46(sub) 50(all), aP(31, 0)    6.68    7.91   10.52  69.49  75.89  88.76 pr:    503.61, r:     503.61
UM TTTSOLUTION  2:  50 44(sub) 50(all), aP(31, 0)   10.01   10.24   10.69  63.17  81.92  80.68 pr:    961.89, r:     961.89
UM TTTSOLUTION  3:  51 46(sub) 48(all), aP(31, 0)    9.93   10.17   10.80  63.81  80.77  82.34 pr:    962.77, r:     962.77
UM TTTSOLUTION  4:  52 39(sub) 44(all), aP(31, 0)   11.01   15.11   15.34  75.01  83.79  77.68 pr:   2405.96, r:    2405.96
UM TTTSOLUTION  5:  53 40(sub) 42(all), aP(44, 0)    9.91   10.95   17.79  92.70  99.89  91.27 pr:   1899.97, r:    1899.97
UM TTTSOLUTION  6:  54 42(sub) 40(all), aP(31, 0)    7.73   10.96   13.13  68.25  89.13  70.22 pr:    964.00, r:     964.00
UM TTTSOLUTION  7:  55 42(sub) 40(all), aP(31, 0)    7.73   10.96   13.13  68.25  89.13  70.22 pr:    964.00, r:     964.00
Peak table: 76(sub) 76(all)
Best cell:    46 indexed, Niggli aP(31, 0):     6.68     7.91    10.52    69.49    75.89    88.76 prim:    503.61, red:     503.61
Make subset: 0.00001
Make T-vectors: 0.00498
Make unit cell: 0.13814
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 76 (total:76,skipped:0) (65.79%)
   UB - matrix:
      -0.001142   -0.002441    0.002373   (  0.000236    0.000025    0.000022 )
       0.001982    0.001686    0.000981   (  0.000157    0.000016    0.000014 )
      -0.003140    0.001657    0.000577   (  0.000108    0.000011    0.000010 )
   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:
       6.58(7)  7.73(7) 10.47(8)       
      70.4(8)  76.7(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 76 (total:76,skipped:0) (65.79%)
   UB - matrix:
      -0.001162   -0.002462    0.002378   (  0.000030    0.000035    0.000009 )
       0.002073    0.001795    0.000959   (  0.000030    0.000036    0.000009 )
      -0.003143    0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
       6.58(7)  7.73(7) 10.47(8)       
      70.4(8)  76.7(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 76 (total:76,skipped:0) (65.79%)
   UB - matrix:
      -0.001162   -0.002462    0.002378   (  0.000030    0.000035    0.000009 )
       0.002073    0.001795    0.000959   (  0.000030    0.000036    0.000009 )
      -0.003143    0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
       6.58(7)  7.73(7) 10.47(8)       
      70.4(8)  76.7(8)  90.9(8)  
      V = 485(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 76 (total:76,skipped:0) (65.79%)
   UB - matrix:
      -0.001162   -0.002462    0.002378   (  0.000030    0.000035    0.000009 )
       0.002073    0.001795    0.000959   (  0.000030    0.000036    0.000009 )
      -0.003143    0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
       6.58(7)  7.73(7) 10.47(8)       
      70.4(8)  76.7(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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 50 obs out of 76 (total:76,skipped:0) (65.79%)
    unit cell:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001174    0.002494    0.002384   (  0.000035    0.000043    0.000010 )
      -0.001967   -0.001687    0.000981   (  0.000034    0.000043    0.000010 )
       0.003231   -0.001558    0.000600   (  0.000035    0.000044    0.000010 )
   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 35 obs out of 62 (total:62,skipped:0) (56.45%)
    unit cell:
        6.58(7)   7.98(8) 10.57(10)       
      111.4(9)  104.7(9)  89.4(9)   
      V = 498(8) 
   UB - matrix:
       0.001174    0.002494    0.002384   (  0.000035    0.000043    0.000010 )
      -0.001967   -0.001687    0.000981   (  0.000034    0.000043    0.000010 )
       0.003231   -0.001558    0.000600   (  0.000035    0.000044    0.000010 )
   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 35 obs out of 62 (total:62,skipped:0) (56.45%)
    unit cell:
        6.58(7)   7.98(8) 10.57(10)       
      111.4(9)  104.7(9)  89.4(9)   
      V = 498(8) 
   UB - matrix:
       0.001174    0.002494    0.002384   (  0.000035    0.000043    0.000010 )
      -0.001967   -0.001687    0.000981   (  0.000034    0.000043    0.000010 )
       0.003231   -0.001558    0.000600   (  0.000035    0.000044    0.000010 )
   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 35 obs out of 62 (total:62,skipped:0) (56.45%)
    unit cell:
        6.58(7)   7.98(8) 10.57(10)       
      111.4(9)  104.7(9)  89.4(9)   
      V = 498(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:04 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:04 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: 203 peaks in the peak location table
203 peak locations are merged to 64 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 64 unindexed peaks to the CrysAlis peak table (64 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:04 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...
78 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 1726740484!
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 42(sub) 50(all), aP(44, 0)    6.57    7.75   10.48 109.87 103.54  90.80 pr:    486.02, r:     486.02
Peak table: 78(sub) 78(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.57     7.75    10.48   109.87   103.54    90.80 prim:    486.02, red:     486.02
UM TTTSOLUTION  1:   2 42(sub) 50(all), aP(44, 0)    6.57    7.75   10.48 109.87 103.54  90.80 pr:    486.02, r:     486.02
UM TTTSOLUTION  2:   3 37(sub) 46(all), aP(44, 0)    7.73   10.48   13.04 102.91  91.96 109.39 pr:    963.75, r:     963.75
UM TTTSOLUTION  3:   4 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  4:   5 33(sub) 28(all), aP(44, 0)    6.50   10.44   37.08  93.86  91.17 102.58 pr:   2450.17, r:    2450.17
Peak table: 78(sub) 78(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.57     7.75    10.48   109.87   103.54    90.80 prim:    486.02, red:     486.02
UM TTTSOLUTION  1:   6 42(sub) 50(all), aP(44, 0)    6.57    7.75   10.48 109.87 103.54  90.80 pr:    486.02, r:     486.02
UM TTTSOLUTION  2:   7 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  3:   8 35(sub) 46(all), aP(31, 0)    8.03   10.43   13.85  77.65  85.38  72.10 pr:   1077.86, r:    1077.86
UM TTTSOLUTION  4:   9 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  5:  10 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
UM TTTSOLUTION  6:  11 38(sub) 32(all), mI(27, 2)   19.69    7.90   25.99  90.98 106.48  90.16 pr:   1939.49, r:    3878.97
UM TTTSOLUTION  7:  12 34(sub) 32(all), aP(44, 0)    6.35   10.53   43.77  94.12  94.12 104.04 pr:   2818.93, r:    2818.93
Peak table: 78(sub) 78(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.57     7.75    10.48   109.87   103.54    90.80 prim:    486.02, red:     486.02
UM TTTSOLUTION  1:  13 42(sub) 50(all), aP(44, 0)    6.57    7.75   10.48 109.87 103.54  90.80 pr:    486.02, r:     486.02
UM TTTSOLUTION  2:  14 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  3:  15 35(sub) 46(all), aP(31, 0)    8.03   10.43   13.85  77.65  85.38  72.10 pr:   1077.86, r:    1077.86
UM TTTSOLUTION  4:  16 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  5:  17 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
UM TTTSOLUTION  6:  18 38(sub) 32(all), mI(27, 2)   19.69    7.90   25.99  90.98 106.48  90.16 pr:   1939.49, r:    3878.97
UM TTTSOLUTION  7:  19 34(sub) 32(all), aP(44, 0)    6.35   10.53   43.77  94.12  94.12 104.04 pr:   2818.93, r:    2818.93
Peak table: 78(sub) 78(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.57     7.75    10.48   109.87   103.54    90.80 prim:    486.02, red:     486.02
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  21 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  22 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  23 35(sub) 46(all), aP(31, 0)    8.03   10.43   13.85  77.65  85.38  72.10 pr:   1077.86, r:    1077.86
UM TTTSOLUTION  5:  24 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  6:  25 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
UM TTTSOLUTION  7:  26 40(sub) 40(all), aP(31, 0)   10.44   13.16   21.99  82.39  81.90  77.59 pr:   2902.95, r:    2902.95
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
UM TTTSOLUTION  1:  27 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  28 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  29 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  30 35(sub) 46(all), aP(31, 0)    8.03   10.43   13.85  77.65  85.38  72.10 pr:   1077.86, r:    1077.86
UM TTTSOLUTION  5:  31 48(sub) 44(all), aP(31, 0)   10.45   13.36   15.35  89.94  71.15  77.28 pr:   1972.09, r:    1972.09
UM TTTSOLUTION  6:  32 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  7:  33 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
UM TTTSOLUTION  1:  34 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  35 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  36 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  37 48(sub) 44(all), aP(31, 0)   10.45   13.36   15.35  89.94  71.15  77.28 pr:   1972.09, r:    1972.09
UM TTTSOLUTION  5:  38 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  6:  39 42(sub) 42(all), aP(44, 0)    6.80   15.06   16.01 100.67  95.37 100.54 pr:   1570.35, r:    1570.35
UM TTTSOLUTION  7:  40 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
UM TTTSOLUTION  1:  41 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  42 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  43 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  44 48(sub) 44(all), aP(31, 0)   10.45   13.36   15.35  89.94  71.15  77.28 pr:   1972.09, r:    1972.09
UM TTTSOLUTION  5:  45 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  6:  46 42(sub) 42(all), aP(44, 0)    6.80   15.06   16.01 100.67  95.37 100.54 pr:   1570.35, r:    1570.35
UM TTTSOLUTION  7:  47 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  49 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  50 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  51 48(sub) 44(all), aP(31, 0)   10.45   13.36   15.35  89.94  71.15  77.28 pr:   1972.09, r:    1972.09
UM TTTSOLUTION  5:  52 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  6:  53 42(sub) 42(all), aP(44, 0)    6.80   15.06   16.01 100.67  95.37 100.54 pr:   1570.35, r:    1570.35
UM TTTSOLUTION  7:  54 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
UM TTTSOLUTION  1:  55 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  56 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  57 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  58 48(sub) 44(all), aP(31, 0)   10.45   13.36   15.35  89.94  71.15  77.28 pr:   1972.09, r:    1972.09
UM TTTSOLUTION  5:  59 37(sub) 42(all), aP(44, 0)    6.28   10.46   22.44  93.82  96.10 103.00 pr:   1422.14, r:    1422.14
UM TTTSOLUTION  6:  60 42(sub) 42(all), aP(44, 0)    6.80   15.06   16.01 100.67  95.37 100.54 pr:   1570.35, r:    1570.35
UM TTTSOLUTION  7:  61 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  63 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  64 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  65 42(sub) 44(all), aP(44, 0)    6.59   14.91   15.46  98.79  99.66  98.70 pr:   1456.60, r:    1456.60
UM TTTSOLUTION  5:  66 48(sub) 44(all), aP(31, 0)   10.45   13.36   15.35  89.94  71.15  77.28 pr:   1972.09, r:    1972.09
UM TTTSOLUTION  6:  67 42(sub) 42(all), aP(44, 0)    6.80   15.06   16.01 100.67  95.37 100.54 pr:   1570.35, r:    1570.35
UM TTTSOLUTION  7:  68 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
UM TTTSOLUTION  1:  69 50(sub) 50(all), aP(44, 0)    6.65    7.72   10.46 109.07 102.92  90.16 pr:    492.74, r:     492.74
UM TTTSOLUTION  2:  70 48(sub) 48(all), aP(31, 0)   10.22   10.43   22.96  86.03  83.90  84.39 pr:   2415.83, r:    2415.83
UM TTTSOLUTION  3:  71 46(sub) 46(all), aP(44, 0)    7.67   10.46   13.19 102.99  90.85 109.22 pr:    969.45, r:     969.45
UM TTTSOLUTION  4:  72 42(sub) 44(all), aP(44, 0)    6.59   14.91   15.46  98.79  99.66  98.70 pr:   1456.60, r:    1456.60
UM TTTSOLUTION  5:  73 48(sub) 44(all), aP(31, 0)   10.45   13.36   15.35  89.94  71.15  77.28 pr:   1972.09, r:    1972.09
UM TTTSOLUTION  6:  74 42(sub) 42(all), aP(44, 0)    6.80   15.06   16.01 100.67  95.37 100.54 pr:   1570.35, r:    1570.35
UM TTTSOLUTION  7:  75 46(sub) 42(all), aP(44, 0)   10.44   20.39   23.99 108.82  91.19  95.63 pr:   4801.43, r:    4801.43
Peak table: 78(sub) 78(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.65     7.72    10.46   109.07   102.92    90.16 prim:    492.74, red:     492.74
Make subset: 0.00000
Make T-vectors: 0.00611
Make unit cell: 0.17549
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 78 (total:78,skipped:0) (64.10%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 78 (total:78,skipped:0) (64.10%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 78 (total:78,skipped:0) (64.10%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 78 (total:78,skipped:0) (64.10%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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 50 obs out of 78 (total:78,skipped:0) (64.10%)
    unit cell:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001174    0.002494    0.002384   (  0.000035    0.000043    0.000010 )
      -0.001967   -0.001687    0.000981   (  0.000034    0.000043    0.000010 )
       0.003231   -0.001558    0.000600   (  0.000035    0.000044    0.000010 )
   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 35 obs out of 64 (total:64,skipped:0) (54.69%)
    unit cell:
        6.58(7)   7.98(8) 10.57(10)       
      111.4(9)  104.7(9)  89.4(9)   
      V = 498(8) 
   UB - matrix:
       0.001174    0.002494    0.002384   (  0.000035    0.000043    0.000010 )
      -0.001967   -0.001687    0.000981   (  0.000034    0.000043    0.000010 )
       0.003231   -0.001558    0.000600   (  0.000035    0.000044    0.000010 )
   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 35 obs out of 64 (total:64,skipped:0) (54.69%)
    unit cell:
        6.58(7)   7.98(8) 10.57(10)       
      111.4(9)  104.7(9)  89.4(9)   
      V = 498(8) 
   UB - matrix:
       0.001174    0.002494    0.002384   (  0.000035    0.000043    0.000010 )
      -0.001967   -0.001687    0.000981   (  0.000034    0.000043    0.000010 )
       0.003231   -0.001558    0.000600   (  0.000035    0.000044    0.000010 )
   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 35 obs out of 64 (total:64,skipped:0) (54.69%)
    unit cell:
        6.58(7)   7.98(8) 10.57(10)       
      111.4(9)  104.7(9)  89.4(9)   
      V = 498(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:04 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:04 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: 210 peaks in the peak location table
210 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 12:08:04 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...
80 peak differences on 40 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 1726740484!
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 28(sub) 28(all), aP(31, 0)   15.76   16.66   90.30  86.02  89.47  70.91 pr:  22340.07, r:   22340.07
UM TTTSOLUTION  2:   2 26(sub) 26(all), aP(31, 0)   18.83   88.44   91.81  65.08  87.68  87.35 pr: 138507.48, r:  138507.48
Peak table: 80(sub) 80(all)
Best cell:    28 indexed, Niggli aP(31, 0):    15.76    16.66    90.30    86.02    89.47    70.91 prim:  22340.07, red:   22340.07
UM TTTSOLUTION  1:   3 26(sub) 32(all), aP(44, 0)    6.52    7.65    8.84  96.65 102.43 104.45 pr:    409.85, r:     409.85
UM TTTSOLUTION  2:   4 28(sub) 28(all), aP(31, 0)    6.66   10.69   25.02  78.61  83.81  76.48 pr:   1694.22, r:    1694.22
UM TTTSOLUTION  3:   5 28(sub) 28(all), aP(31, 0)    6.52   15.75   89.61  87.48  89.49  87.18 pr:   9188.97, r:    9188.97
UM TTTSOLUTION  4:   6 28(sub) 28(all), aP(31, 0)   15.76   16.66   90.30  86.02  89.47  70.91 pr:  22340.07, r:   22340.07
UM TTTSOLUTION  5:   7 26(sub) 26(all), aP(31, 0)   18.83   88.44   91.81  65.08  87.68  87.35 pr: 138507.48, r:  138507.48
Peak table: 80(sub) 80(all)
Best cell:    26 indexed, Niggli aP(44, 0):     6.52     7.65     8.84    96.65   102.43   104.45 prim:    409.85, red:     409.85
UM TTTSOLUTION  1:   8 30(sub) 28(all), aP(31, 0)    6.43    7.38   11.81  71.87  89.86  85.48 pr:    530.59, r:     530.59
UM TTTSOLUTION  2:   9 28(sub) 28(all), aP(31, 0)    6.66   10.69   25.02  78.61  83.81  76.48 pr:   1694.22, r:    1694.22
UM TTTSOLUTION  3:  10 28(sub) 28(all), aP(31, 0)    6.52   15.75   89.61  87.48  89.49  87.18 pr:   9188.97, r:    9188.97
UM TTTSOLUTION  4:  11 28(sub) 28(all), aP(31, 0)   15.76   16.66   90.30  86.02  89.47  70.91 pr:  22340.07, r:   22340.07
UM TTTSOLUTION  5:  12 27(sub) 26(all), aP(31, 0)    3.56    3.84    5.03  89.56  69.38  75.38 pr:     62.13, r:      62.13
Peak table: 80(sub) 80(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.43     7.38    11.81    71.87    89.86    85.48 prim:    530.59, red:     530.59
UM TTTSOLUTION  1:  13 30(sub) 28(all), aP(31, 0)    6.43    7.38   11.81  71.87  89.86  85.48 pr:    530.59, r:     530.59
UM TTTSOLUTION  2:  14 28(sub) 28(all), aP(31, 0)    6.66   10.69   25.02  78.61  83.81  76.48 pr:   1694.22, r:    1694.22
UM TTTSOLUTION  3:  15 28(sub) 28(all), aP(31, 0)    6.52   15.75   89.61  87.48  89.49  87.18 pr:   9188.97, r:    9188.97
UM TTTSOLUTION  4:  16 27(sub) 26(all), aP(31, 0)    3.56    3.84    5.03  89.56  69.38  75.38 pr:     62.13, r:      62.13
Peak table: 80(sub) 80(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.43     7.38    11.81    71.87    89.86    85.48 prim:    530.59, red:     530.59
UM TTTSOLUTION  1:  17 30(sub) 28(all), aP(31, 0)    6.43    7.38   11.81  71.87  89.86  85.48 pr:    530.59, r:     530.59
UM TTTSOLUTION  2:  18 28(sub) 28(all), aP(31, 0)    6.66   10.69   25.02  78.61  83.81  76.48 pr:   1694.22, r:    1694.22
UM TTTSOLUTION  3:  19 28(sub) 28(all), aP(31, 0)    6.52   15.75   89.61  87.48  89.49  87.18 pr:   9188.97, r:    9188.97
UM TTTSOLUTION  4:  20 27(sub) 26(all), aP(31, 0)    3.56    3.84    5.03  89.56  69.38  75.38 pr:     62.13, r:      62.13
Peak table: 80(sub) 80(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.43     7.38    11.81    71.87    89.86    85.48 prim:    530.59, red:     530.59
UM TTTSOLUTION  1:  21 30(sub) 28(all), aP(31, 0)    6.43    7.38   11.81  71.87  89.86  85.48 pr:    530.59, r:     530.59
UM TTTSOLUTION  2:  22 28(sub) 28(all), aP(31, 0)    6.52   15.75   89.61  87.48  89.49  87.18 pr:   9188.97, r:    9188.97
UM TTTSOLUTION  3:  23 27(sub) 26(all), aP(31, 0)    3.56    3.84    5.03  89.56  69.38  75.38 pr:     62.13, r:      62.13
Peak table: 80(sub) 80(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.43     7.38    11.81    71.87    89.86    85.48 prim:    530.59, red:     530.59
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 30(sub) 28(all), aP(31, 0)    6.43    7.38   11.81  71.87  89.86  85.48 pr:    530.59, r:     530.59
UM TTTSOLUTION  2:  25 27(sub) 26(all), aP(31, 0)    3.56    3.84    5.03  89.56  69.38  75.38 pr:     62.13, r:      62.13
UM TTTSOLUTION  3:  26 27(sub) 26(all), aP(31, 0)    3.30    9.81   12.60  69.11  87.57  86.41 pr:    380.45, r:     380.45
UM TTTSOLUTION  4:  27 28(sub) 24(all), aP(31, 0)   31.74   33.87   94.47  88.66  89.94  80.28 pr: 100059.23, r:  100059.23
Peak table: 80(sub) 80(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.43     7.38    11.81    71.87    89.86    85.48 prim:    530.59, red:     530.59
UM TTTSOLUTION  1:  28 30(sub) 28(all), aP(31, 0)    6.43    7.38   11.81  71.87  89.86  85.48 pr:    530.59, r:     530.59
UM TTTSOLUTION  2:  29 27(sub) 26(all), aP(31, 0)    3.56    3.84    5.03  89.56  69.38  75.38 pr:     62.13, r:      62.13
UM TTTSOLUTION  3:  30 27(sub) 26(all), aP(31, 0)    3.30    9.81   12.60  69.11  87.57  86.41 pr:    380.45, r:     380.45
Peak table: 80(sub) 80(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.43     7.38    11.81    71.87    89.86    85.48 prim:    530.59, red:     530.59
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  31 30(sub) 28(all), aP(31, 0)    6.43    7.38   11.81  71.87  89.86  85.48 pr:    530.59, r:     530.59
UM TTTSOLUTION  2:  32 27(sub) 26(all), aP(31, 0)    3.56    3.84    5.03  89.56  69.38  75.38 pr:     62.13, r:      62.13
UM TTTSOLUTION  3:  33 27(sub) 26(all), aP(31, 0)    3.30    9.81   12.60  69.11  87.57  86.41 pr:    380.45, r:     380.45
Peak table: 80(sub) 80(all)
Best cell:    30 indexed, Niggli aP(31, 0):     6.43     7.38    11.81    71.87    89.86    85.48 prim:    530.59, red:     530.59
UM TTTSOLUTION  1:  34 50(sub) 50(all), aP(44, 0)    6.59    7.73   10.48 109.48 103.19  90.78 pr:    487.73, r:     487.73
UM TTTSOLUTION  2:  35 37(sub) 50(all), aP(31, 0)    6.92    8.09   10.44  71.86  77.39  85.28 pr:    541.93, r:     541.93
UM TTTSOLUTION  3:  36 48(sub) 48(all), aP(31, 0)   10.24   10.45   22.81  86.54  84.25  84.21 pr:   2410.92, r:    2410.92
UM TTTSOLUTION  4:  37 37(sub) 46(all), aP(44, 0)    7.74   10.48   13.03 102.99  91.97 109.48 pr:    963.67, r:     963.67
UM TTTSOLUTION  5:  38 43(sub) 40(all), mP(34, 1)   10.19  102.47   10.46  90.32  95.78  90.89 pr:  10862.09, r:   10862.09
Peak table: 80(sub) 80(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.59     7.73    10.48   109.48   103.19    90.78 prim:    487.73, red:     487.73
UM TTTSOLUTION  1:  39 50(sub) 50(all), aP(44, 0)    6.59    7.73   10.48 109.48 103.19  90.78 pr:    487.73, r:     487.73
UM TTTSOLUTION  2:  40 37(sub) 50(all), aP(31, 0)    6.92    8.09   10.44  71.86  77.39  85.28 pr:    541.93, r:     541.93
UM TTTSOLUTION  3:  41 48(sub) 48(all), aP(31, 0)    9.94   10.24   10.47  83.96  66.15  80.75 pr:    961.51, r:     961.51
UM TTTSOLUTION  4:  42 48(sub) 48(all), aP(31, 0)   10.24   10.45   22.81  86.54  84.25  84.21 pr:   2410.92, r:    2410.92
UM TTTSOLUTION  5:  43 43(sub) 40(all), mP(34, 1)   10.19  102.47   10.46  90.32  95.78  90.89 pr:  10862.09, r:   10862.09
Peak table: 80(sub) 80(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.59     7.73    10.48   109.48   103.19    90.78 prim:    487.73, red:     487.73
UM TTTSOLUTION  1:  44 50(sub) 50(all), aP(44, 0)    6.59    7.73   10.48 109.48 103.19  90.78 pr:    487.73, r:     487.73
UM TTTSOLUTION  2:  45 37(sub) 50(all), aP(31, 0)    6.92    8.09   10.44  71.86  77.39  85.28 pr:    541.93, r:     541.93
UM TTTSOLUTION  3:  46 48(sub) 48(all), aP(31, 0)    9.94   10.24   10.47  83.96  66.15  80.75 pr:    961.51, r:     961.51
UM TTTSOLUTION  4:  47 48(sub) 48(all), aP(31, 0)   10.24   10.45   22.81  86.54  84.25  84.21 pr:   2410.92, r:    2410.92
UM TTTSOLUTION  5:  48 43(sub) 40(all), mP(34, 1)   10.19  102.47   10.46  90.32  95.78  90.89 pr:  10862.09, r:   10862.09
Peak table: 80(sub) 80(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.59     7.73    10.48   109.48   103.19    90.78 prim:    487.73, red:     487.73
UM TTTSOLUTION  1:  49 50(sub) 50(all), aP(44, 0)    6.59    7.73   10.48 109.48 103.19  90.78 pr:    487.73, r:     487.73
UM TTTSOLUTION  2:  50 37(sub) 50(all), aP(31, 0)    6.92    8.09   10.44  71.86  77.39  85.28 pr:    541.93, r:     541.93
UM TTTSOLUTION  3:  51 48(sub) 48(all), aP(31, 0)    9.94   10.24   10.47  83.96  66.15  80.75 pr:    961.51, r:     961.51
UM TTTSOLUTION  4:  52 48(sub) 48(all), aP(31, 0)   10.24   10.45   22.81  86.54  84.25  84.21 pr:   2410.92, r:    2410.92
UM TTTSOLUTION  5:  53 43(sub) 40(all), mP(34, 1)   10.19  102.47   10.46  90.32  95.78  90.89 pr:  10862.09, r:   10862.09
Peak table: 80(sub) 80(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.59     7.73    10.48   109.48   103.19    90.78 prim:    487.73, red:     487.73
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  54 50(sub) 50(all), aP(44, 0)    6.59    7.73   10.48 109.48 103.19  90.78 pr:    487.73, r:     487.73
UM TTTSOLUTION  2:  55 37(sub) 50(all), aP(31, 0)    6.92    8.09   10.44  71.86  77.39  85.28 pr:    541.93, r:     541.93
UM TTTSOLUTION  3:  56 48(sub) 48(all), aP(31, 0)    9.94   10.24   10.47  83.96  66.15  80.75 pr:    961.51, r:     961.51
UM TTTSOLUTION  4:  57 48(sub) 48(all), aP(31, 0)   10.24   10.45   22.81  86.54  84.25  84.21 pr:   2410.92, r:    2410.92
UM TTTSOLUTION  5:  58 43(sub) 40(all), mP(34, 1)   10.19  102.47   10.46  90.32  95.78  90.89 pr:  10862.09, r:   10862.09
Peak table: 80(sub) 80(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.59     7.73    10.48   109.48   103.19    90.78 prim:    487.73, red:     487.73
UM TTTSOLUTION  1:  59 50(sub) 50(all), aP(44, 0)    6.59    7.73   10.48 109.48 103.19  90.78 pr:    487.73, r:     487.73
UM TTTSOLUTION  2:  60 37(sub) 50(all), aP(31, 0)    6.92    8.09   10.44  71.86  77.39  85.28 pr:    541.93, r:     541.93
UM TTTSOLUTION  3:  61 48(sub) 48(all), aP(31, 0)    9.94   10.24   10.47  83.96  66.15  80.75 pr:    961.51, r:     961.51
UM TTTSOLUTION  4:  62 48(sub) 48(all), aP(31, 0)   10.24   10.45   22.81  86.54  84.25  84.21 pr:   2410.92, r:    2410.92
UM TTTSOLUTION  5:  63 43(sub) 40(all), mP(34, 1)   10.19  102.47   10.46  90.32  95.78  90.89 pr:  10862.09, r:   10862.09
Peak table: 80(sub) 80(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.59     7.73    10.48   109.48   103.19    90.78 prim:    487.73, red:     487.73
Make subset: 0.00001
Make T-vectors: 0.01621
Make unit cell: 0.21842
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 80 (total:80,skipped:0) (62.50%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 80 (total:80,skipped:0) (62.50%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 80 (total:80,skipped:0) (62.50%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 80 (total:80,skipped:0) (62.50%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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 50 obs out of 80 (total:80,skipped:0) (62.50%)
    unit cell:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001137    0.002449    0.002375   (  0.000038    0.000048    0.000012 )
      -0.001951   -0.001668    0.000985   (  0.000033    0.000042    0.000010 )
       0.003230   -0.001558    0.000600   (  0.000033    0.000041    0.000010 )
   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 36 obs out of 66 (total:66,skipped:0) (54.55%)
    unit cell:
        6.60(7)   8.06(8) 10.56(11)       
      111.1(9)  104.5(9)  88.8(8)   
      V = 505(9) 
   UB - matrix:
       0.001137    0.002449    0.002375   (  0.000038    0.000048    0.000012 )
      -0.001951   -0.001668    0.000985   (  0.000033    0.000042    0.000010 )
       0.003230   -0.001558    0.000600   (  0.000033    0.000041    0.000010 )
   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 36 obs out of 66 (total:66,skipped:0) (54.55%)
    unit cell:
        6.60(7)   8.06(8) 10.56(11)       
      111.1(9)  104.5(9)  88.8(8)   
      V = 505(9) 
   UB - matrix:
       0.001137    0.002449    0.002375   (  0.000038    0.000048    0.000012 )
      -0.001951   -0.001668    0.000985   (  0.000033    0.000042    0.000010 )
       0.003230   -0.001558    0.000600   (  0.000033    0.000041    0.000010 )
   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 36 obs out of 66 (total:66,skipped:0) (54.55%)
    unit cell:
        6.60(7)   8.06(8) 10.56(11)       
      111.1(9)  104.5(9)  88.8(8)   
      V = 505(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:05 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: 218 peaks in the peak location table
218 peak locations are merged to 70 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 70 unindexed peaks to the CrysAlis peak table (70 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:05 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...
84 peak differences on 42 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 1726740485!
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 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:   2 42(sub) 34(all), aP(31, 0)    6.69    7.74   19.37  86.59  83.69  89.45 pr:    994.27, r:     994.27
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTTSOLUTION  1:   3 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:   4 48(sub) 50(all), aP(31, 0)    6.79    7.96   10.45  71.11  76.86  87.16 pr:    519.69, r:     519.69
UM TTTSOLUTION  3:   5 42(sub) 34(all), aP(31, 0)    6.69    7.74   19.37  86.59  83.69  89.45 pr:    994.27, r:     994.27
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTTSOLUTION  1:   6 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:   7 48(sub) 50(all), aP(31, 0)    6.79    7.96   10.45  71.11  76.86  87.16 pr:    519.69, r:     519.69
UM TTTSOLUTION  3:   8 42(sub) 34(all), aP(31, 0)    6.69    7.74   19.37  86.59  83.69  89.45 pr:    994.27, r:     994.27
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTTSOLUTION  1:   9 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:  10 54(sub) 52(all), aP(31, 0)    6.93    8.28   10.50  70.17  75.88  84.16 pr:    548.93, r:     548.93
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:  12 54(sub) 52(all), aP(31, 0)    6.93    8.28   10.50  70.17  75.88  84.16 pr:    548.93, r:     548.93
UM TTTSOLUTION  3:  13 38(sub) 46(all), aP(44, 0)    7.40   10.39   12.91 102.05  94.33 108.12 pr:    912.68, r:     912.68
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTTSOLUTION  1:  14 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:  15 54(sub) 52(all), aP(31, 0)    6.93    8.28   10.50  70.17  75.88  84.16 pr:    548.93, r:     548.93
UM TTTSOLUTION  3:  16 48(sub) 48(all), aP(31, 0)   10.22   10.47   22.58  87.25  84.41  84.08 pr:   2390.83, r:    2390.83
UM TTTSOLUTION  4:  17 38(sub) 46(all), aP(44, 0)    7.40   10.39   12.91 102.05  94.33 108.12 pr:    912.68, r:     912.68
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:  19 54(sub) 52(all), aP(31, 0)    6.93    8.28   10.50  70.17  75.88  84.16 pr:    548.93, r:     548.93
UM TTTSOLUTION  3:  20 48(sub) 48(all), aP(31, 0)   10.22   10.47   22.58  87.25  84.41  84.08 pr:   2390.83, r:    2390.83
UM TTTSOLUTION  4:  21 38(sub) 46(all), aP(44, 0)    7.40   10.39   12.91 102.05  94.33 108.12 pr:    912.68, r:     912.68
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTTSOLUTION  1:  22 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:  23 54(sub) 52(all), aP(31, 0)    6.93    8.28   10.50  70.17  75.88  84.16 pr:    548.93, r:     548.93
UM TTTSOLUTION  3:  24 48(sub) 48(all), aP(31, 0)   10.22   10.47   22.58  87.25  84.41  84.08 pr:   2390.83, r:    2390.83
UM TTTSOLUTION  4:  25 38(sub) 46(all), aP(44, 0)    7.40   10.39   12.91 102.05  94.33 108.12 pr:    912.68, r:     912.68
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:  27 54(sub) 52(all), aP(31, 0)    6.93    8.28   10.50  70.17  75.88  84.16 pr:    548.93, r:     548.93
UM TTTSOLUTION  3:  28 48(sub) 48(all), aP(31, 0)   10.22   10.47   22.58  87.25  84.41  84.08 pr:   2390.83, r:    2390.83
UM TTTSOLUTION  4:  29 38(sub) 46(all), aP(44, 0)    7.40   10.39   12.91 102.05  94.33 108.12 pr:    912.68, r:     912.68
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
UM TTTSOLUTION  1:  30 50(sub) 50(all), aP(44, 0)    6.56    7.47   10.39 108.05 102.00  92.76 pr:    469.90, r:     469.90
UM TTTSOLUTION  2:  31 54(sub) 52(all), aP(31, 0)    6.93    8.28   10.50  70.17  75.88  84.16 pr:    548.93, r:     548.93
UM TTTSOLUTION  3:  32 48(sub) 48(all), aP(31, 0)   10.22   10.47   22.58  87.25  84.41  84.08 pr:   2390.83, r:    2390.83
UM TTTSOLUTION  4:  33 38(sub) 46(all), aP(44, 0)    7.40   10.39   12.91 102.05  94.33 108.12 pr:    912.68, r:     912.68
Peak table: 84(sub) 84(all)
Best cell:    50 indexed, Niggli aP(44, 0):     6.56     7.47    10.39   108.05   102.00    92.76 prim:    469.90, red:     469.90
Make subset: 0.00001
Make T-vectors: 0.00628
Make unit cell: 0.11855
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 84 (total:84,skipped:0) (59.52%)
   UB - matrix:
       0.001125    0.002438    0.002380   (  0.000038    0.000048    0.000012 )
      -0.002183   -0.001947    0.000918   (  0.000033    0.000042    0.000010 )
       0.003083   -0.001718    0.000565   (  0.000033    0.000041    0.000010 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 84 (total:84,skipped:0) (59.52%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UB fit with 50 obs out of 84 (total:84,skipped:0) (59.52%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 84 (total:84,skipped:0) (59.52%)
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001162    0.002462    0.002378   (  0.000030    0.000035    0.000009 )
      -0.002073   -0.001795    0.000959   (  0.000030    0.000036    0.000009 )
       0.003143   -0.001651    0.000580   (  0.000036    0.000043    0.000011 )
   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 50 obs out of 84 (total:84,skipped:0) (59.52%)
    unit cell:
        6.58(7)   7.73(7) 10.47(8)       
      109.6(8)  103.3(8)  90.9(8)  
      V = 485(7) 
   UB - matrix:
       0.001143    0.002456    0.002376   (  0.000033    0.000042    0.000011 )
      -0.001934   -0.001648    0.000990   (  0.000029    0.000037    0.000009 )
       0.003234   -0.001553    0.000600   (  0.000028    0.000036    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 39 obs out of 70 (total:70,skipped:0) (55.71%)
    unit cell:
        6.61(6)   8.09(7) 10.57(9)       
      111.4(8)  104.8(8)  88.5(7)  
      V = 508(8) 
   UB - matrix:
       0.001143    0.002456    0.002376   (  0.000033    0.000042    0.000011 )
      -0.001934   -0.001648    0.000990   (  0.000029    0.000037    0.000009 )
       0.003234   -0.001553    0.000600   (  0.000028    0.000036    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 39 obs out of 70 (total:70,skipped:0) (55.71%)
    unit cell:
        6.61(6)   8.09(7) 10.57(9)       
      111.4(8)  104.8(8)  88.5(7)  
      V = 508(8) 
   UB - matrix:
       0.001143    0.002456    0.002376   (  0.000033    0.000042    0.000011 )
      -0.001934   -0.001648    0.000990   (  0.000029    0.000037    0.000009 )
       0.003234   -0.001553    0.000600   (  0.000028    0.000036    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 39 obs out of 70 (total:70,skipped:0) (55.71%)
    unit cell:
        6.61(6)   8.09(7) 10.57(9)       
      111.4(8)  104.8(8)  88.5(7)  
      V = 508(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:05 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:05 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: 226 peaks in the peak location table
226 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 12:08:05 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...
86 peak differences on 44 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 1726740485!
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: 86(sub) 86(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 19(sub) 16(all), aP(44, 0)    7.58   17.32   41.00  95.81  93.19  94.07 pr:   5330.21, r:    5330.21
Peak table: 86(sub) 86(all)
Best cell:    19 indexed, Niggli aP(44, 0):     7.58    17.32    41.00    95.81    93.19    94.07 prim:   5330.21, red:    5330.21
Peak table: 86(sub) 86(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   2 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:   3 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTTSOLUTION  1:   4 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:   5 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTTSOLUTION  1:   6 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:   7 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTTSOLUTION  1:   8 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:   9 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  10 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  4:  11 34(sub) 28(all), aP(31, 0)   22.02   68.94   70.58  84.05  87.75  87.90 pr: 106417.54, r:  106417.54
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  12 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:  13 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  14 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  4:  15 34(sub) 28(all), aP(31, 0)   22.02   68.94   70.58  84.05  87.75  87.90 pr: 106417.54, r:  106417.54
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTTSOLUTION  1:  16 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:  17 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  18 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  4:  19 34(sub) 28(all), aP(31, 0)   22.02   68.94   70.58  84.05  87.75  87.90 pr: 106417.54, r:  106417.54
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:  21 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  22 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  4:  23 34(sub) 28(all), aP(31, 0)   22.02   68.94   70.58  84.05  87.75  87.90 pr: 106417.54, r:  106417.54
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTTSOLUTION  1:  24 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:  25 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  26 40(sub) 38(all), mC(39, 2)   19.73    7.47   13.49  90.43 103.73  89.16 pr:    965.78, r:    1931.56
UM TTTSOLUTION  4:  27 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  5:  28 34(sub) 28(all), aP(31, 0)   22.02   68.94   70.58  84.05  87.75  87.90 pr: 106417.54, r:  106417.54
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:  30 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  31 40(sub) 38(all), mC(39, 2)   19.73    7.47   13.49  90.43 103.73  89.16 pr:    965.78, r:    1931.56
UM TTTSOLUTION  4:  32 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  5:  33 34(sub) 28(all), aP(31, 0)   22.02   68.94   70.58  84.05  87.75  87.90 pr: 106417.54, r:  106417.54
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
UM TTTSOLUTION  1:  34 44(sub) 52(all), aP(44, 0)    6.52    7.59   10.45 109.36 103.09  92.20 pr:    471.66, r:     471.66
UM TTTSOLUTION  2:  35 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  36 40(sub) 38(all), mC(39, 2)   19.73    7.47   13.49  90.43 103.73  89.16 pr:    965.78, r:    1931.56
UM TTTSOLUTION  4:  37 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  5:  38 34(sub) 28(all), aP(31, 0)   22.02   68.94   70.58  84.05  87.75  87.90 pr: 106417.54, r:  106417.54
Peak table: 86(sub) 86(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.52     7.59    10.45   109.36   103.09    92.20 prim:    471.66, red:     471.66
Make subset: 0.00001
Make T-vectors: 0.01259
Make unit cell: 0.14726
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001190    0.002500    0.002387   (  0.000033    0.000042    0.000011 )
      -0.002124   -0.001870    0.000944   (  0.000029    0.000037    0.000009 )
       0.003153   -0.001652    0.000578   (  0.000028    0.000036    0.000009 )
   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)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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 52 obs out of 86 (total:86,skipped:0) (60.47%)
    unit cell:
        6.52(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
   UB - matrix:
       0.001153    0.002468    0.002378   (  0.000033    0.000043    0.000011 )
      -0.001942   -0.001659    0.000988   (  0.000029    0.000037    0.000009 )
       0.003229   -0.001559    0.000599   (  0.000028    0.000036    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 39 obs out of 73 (total:73,skipped:0) (53.42%)
    unit cell:
        6.61(6)   8.05(7) 10.57(10)       
      111.4(8)  104.8(8)  88.7(7)   
      V = 505(8) 
   UB - matrix:
       0.001153    0.002468    0.002378   (  0.000033    0.000043    0.000011 )
      -0.001942   -0.001659    0.000988   (  0.000029    0.000037    0.000009 )
       0.003229   -0.001559    0.000599   (  0.000028    0.000036    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 39 obs out of 73 (total:73,skipped:0) (53.42%)
    unit cell:
        6.61(6)   8.05(7) 10.57(10)       
      111.4(8)  104.8(8)  88.7(7)   
      V = 505(8) 
   UB - matrix:
       0.001153    0.002468    0.002378   (  0.000033    0.000043    0.000011 )
      -0.001942   -0.001659    0.000988   (  0.000029    0.000037    0.000009 )
       0.003229   -0.001559    0.000599   (  0.000028    0.000036    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 39 obs out of 73 (total:73,skipped:0) (53.42%)
    unit cell:
        6.61(6)   8.05(7) 10.57(10)       
      111.4(8)  104.8(8)  88.7(7)   
      V = 505(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:06 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:06 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: 231 peaks in the peak location table
231 peak locations are merged to 74 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 74 unindexed peaks to the CrysAlis peak table (74 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:06 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...
86 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 1726740486!
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: 86(sub) 86(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 15(sub) 12(all), aP(31, 0)    7.51   11.19   15.20  75.30  77.44  87.10 pr:   1204.93, r:    1204.93
Peak table: 86(sub) 86(all)
Best cell:    15 indexed, Niggli aP(31, 0):     7.51    11.19    15.20    75.30    77.44    87.10 prim:   1204.93, red:    1204.93
UM TTTSOLUTION  1:   2 14(sub) 18(all), oC(36, 4)    3.50   86.27    7.11  89.59  90.92  90.87 pr:   1071.58, r:    2143.16
UM TTTSOLUTION  2:   3 15(sub) 12(all), aP(31, 0)    7.51   11.19   15.20  75.30  77.44  87.10 pr:   1204.93, r:    1204.93
Peak table: 86(sub) 86(all)
Best cell:    14 indexed, Niggli oC(36, 4):     3.50    86.27     7.11    89.59    90.92    90.87 prim:   1071.58, red:    2143.16
Peak table: 86(sub) 86(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   4 27(sub) 22(all), aP(31, 0)    7.66   18.56   91.09  85.52  88.25  80.15 pr:  12712.51, r:   12712.51
Peak table: 86(sub) 86(all)
Best cell:    27 indexed, Niggli aP(31, 0):     7.66    18.56    91.09    85.52    88.25    80.15 prim:  12712.51, red:   12712.51
UM TTTSOLUTION  1:   5 23(sub) 26(all), aP(44, 0)    8.46   18.98   88.69  93.71  91.42  99.22 pr:  14016.04, r:   14016.04
UM TTTSOLUTION  2:   6 27(sub) 22(all), aP(31, 0)    7.66   18.56   91.09  85.52  88.25  80.15 pr:  12712.51, r:   12712.51
Peak table: 86(sub) 86(all)
Best cell:    23 indexed, Niggli aP(44, 0):     8.46    18.98    88.69    93.71    91.42    99.22 prim:  14016.04, red:   14016.04
UM TTTSOLUTION  1:   7 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  2:   8 32(sub) 28(all), aP(31, 0)   22.02   69.01   70.42  84.10  87.74  87.96 pr: 106316.17, r:  106316.17
UM TTTSOLUTION  3:   9 27(sub) 22(all), aP(31, 0)    7.66   18.56   91.09  85.52  88.25  80.15 pr:  12712.51, r:   12712.51
Peak table: 86(sub) 86(all)
Best cell:    34 indexed, Niggli aP(31, 0):    21.96    68.93    99.46    76.79    84.50    87.61 prim: 145882.07, red:  145882.07
UM TTTSOLUTION  1:  10 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  2:  11 32(sub) 28(all), aP(31, 0)   22.02   69.01   70.42  84.10  87.74  87.96 pr: 106316.17, r:  106316.17
Peak table: 86(sub) 86(all)
Best cell:    34 indexed, Niggli aP(31, 0):    21.96    68.93    99.46    76.79    84.50    87.61 prim: 145882.07, red:  145882.07
UM TTTSOLUTION  1:  12 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
UM TTTSOLUTION  2:  13 32(sub) 28(all), aP(31, 0)   22.02   69.01   70.42  84.10  87.74  87.96 pr: 106316.17, r:  106316.17
Peak table: 86(sub) 86(all)
Best cell:    34 indexed, Niggli aP(31, 0):    21.96    68.93    99.46    76.79    84.50    87.61 prim: 145882.07, red:  145882.07
UM TTTSOLUTION  1:  14 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
UM TTTSOLUTION  2:  15 34(sub) 30(all), aP(31, 0)   21.96   68.93   99.46  76.79  84.50  87.61 pr: 145882.07, r:  145882.07
Peak table: 86(sub) 86(all)
Best cell:    36 indexed, Niggli aP(31, 0):    21.94    68.84    71.57    83.52    87.42    87.31 prim: 107190.20, red:  107190.20
UM TTTSOLUTION  1:  16 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  2:  17 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  3:  18 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    50 indexed, Niggli aP(44, 0):     7.61    10.43    13.20   102.56    91.19   108.60 prim:    964.67, red:     964.67
UM TTTSOLUTION  1:  19 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  2:  20 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  3:  21 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    50 indexed, Niggli aP(44, 0):     7.61    10.43    13.20   102.56    91.19   108.60 prim:    964.67, red:     964.67
UM TTTSOLUTION  1:  22 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  2:  23 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  3:  24 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    50 indexed, Niggli aP(44, 0):     7.61    10.43    13.20   102.56    91.19   108.60 prim:    964.67, red:     964.67
UM TTTSOLUTION  1:  25 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  26 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  27 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  28 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  29 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTTSOLUTION  1:  30 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  31 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  32 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  33 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  34 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  35 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTTSOLUTION  1:  36 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  37 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  38 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  39 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  40 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  41 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTTSOLUTION  1:  42 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  43 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  44 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  45 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  46 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  47 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  49 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  50 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  51 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  52 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  53 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTTSOLUTION  1:  54 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  55 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  56 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  57 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  58 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  59 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  60 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  61 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  62 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  63 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  64 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  65 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTTSOLUTION  1:  66 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  67 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  68 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  69 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  70 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  71 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  72 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  73 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  74 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  75 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  76 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  77 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
UM TTTSOLUTION  1:  78 52(sub) 52(all), aP(44, 0)    6.51    7.66   10.51 110.23 103.49  92.26 pr:    474.27, r:     474.27
UM TTTSOLUTION  2:  79 46(sub) 50(all), aP(31, 0)    6.83    8.50   10.63  68.23  74.71  84.36 pr:    552.86, r:     552.86
UM TTTSOLUTION  3:  80 50(sub) 48(all), aP(44, 0)    7.61   10.43   13.20 102.56  91.19 108.60 pr:    964.67, r:     964.67
UM TTTSOLUTION  4:  81 42(sub) 44(all), aP(31, 0)    8.48   10.59   13.86  74.82  83.32  68.69 pr:   1118.60, r:    1118.60
UM TTTSOLUTION  5:  82 40(sub) 44(all), aP(31, 0)    6.66   10.57   21.50  83.95  82.24  75.78 pr:   1449.86, r:    1449.86
UM TTTSOLUTION  6:  83 36(sub) 36(all), aP(31, 0)   21.94   68.84   71.57  83.52  87.42  87.31 pr: 107190.20, r:  107190.20
Peak table: 86(sub) 86(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.51     7.66    10.51   110.23   103.49    92.26 prim:    474.27, red:     474.27
Make subset: 0.00001
Make T-vectors: 0.02032
Make unit cell: 0.28432
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001226    0.002538    0.002391   (  0.000033    0.000043    0.000011 )
      -0.002111   -0.001829    0.000948   (  0.000029    0.000037    0.000009 )
       0.003170   -0.001615    0.000583   (  0.000028    0.000036    0.000009 )
   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)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 52 obs out of 86 (total:86,skipped:0) (60.47%)
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
   UB - matrix:
       0.001224    0.002532    0.002394   (  0.000034    0.000040    0.000010 )
      -0.002109   -0.001834    0.000950   (  0.000030    0.000036    0.000009 )
       0.003165   -0.001627    0.000585   (  0.000033    0.000040    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 52 obs out of 86 (total:86,skipped:0) (60.47%)
    unit cell:
        6.52(6)   7.64(7) 10.48(8)       
      110.0(8)  103.5(8)  92.2(8)  
      V = 473(7) 
   UB - matrix:
       0.001153    0.002468    0.002378   (  0.000033    0.000043    0.000011 )
      -0.001942   -0.001659    0.000988   (  0.000029    0.000037    0.000009 )
       0.003229   -0.001559    0.000599   (  0.000028    0.000036    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 40 obs out of 74 (total:74,skipped:0) (54.05%)
    unit cell:
        6.61(6)   8.05(7) 10.57(10)       
      111.4(8)  104.8(8)  88.7(7)   
      V = 505(8) 
   UB - matrix:
       0.001126    0.002438    0.002372   (  0.000033    0.000043    0.000011 )
      -0.001944   -0.001661    0.000987   (  0.000027    0.000035    0.000009 )
       0.003228   -0.001560    0.000599   (  0.000026    0.000034    0.000009 )
   M - matrix:
       0.000015    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 40 obs out of 74 (total:74,skipped:0) (54.05%)
    unit cell:
        6.61(6)   8.08(7) 10.56(9)       
      111.0(8)  104.5(8)  88.5(7)  
      V = 508(7) 
   UB - matrix:
       0.001126    0.002438    0.002372   (  0.000033    0.000043    0.000011 )
      -0.001944   -0.001661    0.000987   (  0.000027    0.000035    0.000009 )
       0.003228   -0.001560    0.000599   (  0.000026    0.000034    0.000009 )
   M - matrix:
       0.000015    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 40 obs out of 74 (total:74,skipped:0) (54.05%)
    unit cell:
        6.61(6)   8.08(7) 10.56(9)       
      111.0(8)  104.5(8)  88.5(7)  
      V = 508(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:06 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:06 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: 237 peaks in the peak location table
237 peak locations are merged to 76 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 76 unindexed peaks to the CrysAlis peak table (76 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:06 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...
86 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 1726740486!
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 25(sub) 28(all), aP(31, 0)   10.00   10.83   12.47  69.22  71.61  80.13 pr:   1196.16, r:    1196.16
Peak table: 86(sub) 86(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.00    10.83    12.47    69.22    71.61    80.13 prim:   1196.16, red:    1196.16
UM TTTSOLUTION  1:   2 25(sub) 28(all), aP(31, 0)   10.00   10.83   12.47  69.22  71.61  80.13 pr:   1196.16, r:    1196.16
UM TTTSOLUTION  2:   3 20(sub) 22(all), aP(31, 0)    9.80   14.22   16.65  84.88  81.57  79.73 pr:   2253.82, r:    2253.82
Peak table: 86(sub) 86(all)
Best cell:    25 indexed, Niggli aP(31, 0):    10.00    10.83    12.47    69.22    71.61    80.13 prim:   1196.16, red:    1196.16
UM TTTSOLUTION  1:   4 32(sub) 28(all), aP(31, 0)    6.57    7.67   11.35  74.26  86.52  88.69 pr:    549.56, r:     549.56
Peak table: 86(sub) 86(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.57     7.67    11.35    74.26    86.52    88.69 prim:    549.56, red:     549.56
UM TTTSOLUTION  1:   5 32(sub) 28(all), aP(31, 0)    6.57    7.67   11.35  74.26  86.52  88.69 pr:    549.56, r:     549.56
UM TTTSOLUTION  2:   6 24(sub) 26(all), aP(44, 0)    6.52    7.62   14.23  93.69 101.38  92.10 pr:    690.98, r:     690.98
Peak table: 86(sub) 86(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.57     7.67    11.35    74.26    86.52    88.69 prim:    549.56, red:     549.56
UM TTTSOLUTION  1:   7 32(sub) 28(all), aP(31, 0)    6.57    7.67   11.35  74.26  86.52  88.69 pr:    549.56, r:     549.56
Peak table: 86(sub) 86(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.57     7.67    11.35    74.26    86.52    88.69 prim:    549.56, red:     549.56
UM TTTSOLUTION  1:   8 42(sub) 54(all), aP(44, 0)    6.53    7.72   10.45 108.38 102.53  91.76 pr:    484.75, r:     484.75
UM TTTSOLUTION  2:   9 32(sub) 28(all), aP(31, 0)    6.57    7.67   11.35  74.26  86.52  88.69 pr:    549.56, r:     549.56
Peak table: 86(sub) 86(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.53     7.72    10.45   108.38   102.53    91.76 prim:    484.75, red:     484.75
UM TTTSOLUTION  1:  10 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  11 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  12 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTTSOLUTION  1:  13 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  14 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  15 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTTSOLUTION  1:  16 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  17 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  18 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTTSOLUTION  1:  19 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  20 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  21 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  23 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  24 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTTSOLUTION  1:  25 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  26 38(sub) 42(all), aP(31, 0)    7.63   14.77   18.43  72.21  80.85  75.14 pr:   1905.11, r:    1905.11
UM TTTSOLUTION  3:  27 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  29 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTTSOLUTION  1:  30 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  31 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  33 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
UM TTTSOLUTION  1:  34 48(sub) 54(all), aP(44, 0)    6.52    7.64   10.46 109.40 103.13  91.91 pr:    475.45, r:     475.45
UM TTTSOLUTION  2:  35 36(sub) 40(all), aP(31, 0)    9.87   10.75   14.76  71.94  73.98  81.69 pr:   1427.45, r:    1427.45
Peak table: 86(sub) 86(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.52     7.64    10.46   109.40   103.13    91.91 prim:    475.45, red:     475.45
Make subset: 0.00001
Make T-vectors: 0.00920
Make unit cell: 0.15260
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 54 obs out of 86 (total:86,skipped:0) (62.79%)
   UB - matrix:
       0.001181    0.002489    0.002383   (  0.000033    0.000043    0.000011 )
      -0.002110   -0.001848    0.000950   (  0.000027    0.000035    0.000009 )
       0.003159   -0.001641    0.000581   (  0.000026    0.000034    0.000009 )
   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:
        6.55(6)   7.69(6) 10.49(8)       
      110.1(7)  103.7(7)  91.5(7)  
      V = 478(6) 
UB fit with 54 obs out of 86 (total:86,skipped:0) (62.79%)
   UB - matrix:
       0.001209    0.002514    0.002390   (  0.000029    0.000035    0.000009 )
      -0.002085   -0.001806    0.000956   (  0.000026    0.000031    0.000008 )
       0.003157   -0.001637    0.000583   (  0.000029    0.000034    0.000009 )
   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:
        6.55(6)   7.69(6) 10.49(8)       
      110.1(7)  103.7(7)  91.5(7)  
      V = 478(6) 
UB fit with 54 obs out of 86 (total:86,skipped:0) (62.79%)
   UB - matrix:
       0.001209    0.002514    0.002390   (  0.000029    0.000035    0.000009 )
      -0.002085   -0.001806    0.000956   (  0.000026    0.000031    0.000008 )
       0.003157   -0.001637    0.000583   (  0.000029    0.000034    0.000009 )
   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:
        6.55(6)   7.69(6) 10.49(8)       
      110.1(7)  103.7(7)  91.5(7)  
      V = 478(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 54 obs out of 86 (total:86,skipped:0) (62.79%)
   UB - matrix:
       0.001209    0.002514    0.002390   (  0.000029    0.000035    0.000009 )
      -0.002085   -0.001806    0.000956   (  0.000026    0.000031    0.000008 )
       0.003157   -0.001637    0.000583   (  0.000029    0.000034    0.000009 )
   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:
        6.55(6)   7.69(6) 10.49(8)       
      110.1(7)  103.7(7)  91.5(7)  
      V = 478(6) 
   UB - matrix:
       0.001209    0.002514    0.002390   (  0.000029    0.000035    0.000009 )
      -0.002085   -0.001806    0.000956   (  0.000026    0.000031    0.000008 )
       0.003157   -0.001637    0.000583   (  0.000029    0.000034    0.000009 )
   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 54 obs out of 86 (total:86,skipped:0) (62.79%)
    unit cell:
        6.55(6)   7.69(6) 10.49(8)       
      110.1(7)  103.7(7)  91.5(7)  
      V = 478(6) 
   UB - matrix:
       0.001156    0.002472    0.002379   (  0.000032    0.000041    0.000011 )
      -0.001945   -0.001662    0.000987   (  0.000028    0.000036    0.000009 )
       0.003238   -0.001548    0.000602   (  0.000028    0.000035    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 42 obs out of 76 (total:76,skipped:0) (55.26%)
    unit cell:
        6.59(6)   8.06(7) 10.58(9)       
      111.4(8)  104.8(8)  88.8(7)  
      V = 504(7) 
   UB - matrix:
       0.001155    0.002474    0.002379   (  0.000031    0.000041    0.000011 )
      -0.001942   -0.001657    0.000988   (  0.000024    0.000032    0.000008 )
       0.003232   -0.001556    0.000600   (  0.000024    0.000031    0.000008 )
   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 42 obs out of 76 (total:76,skipped:0) (55.26%)
    unit cell:
        6.60(5)   8.05(6) 10.58(9)       
      111.5(8)  104.8(7)  88.7(6)  
      V = 505(7) 
   UB - matrix:
       0.001155    0.002474    0.002379   (  0.000031    0.000041    0.000011 )
      -0.001942   -0.001657    0.000988   (  0.000024    0.000032    0.000008 )
       0.003232   -0.001556    0.000600   (  0.000024    0.000031    0.000008 )
   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 42 obs out of 76 (total:76,skipped:0) (55.26%)
    unit cell:
        6.60(5)   8.05(6) 10.58(9)       
      111.5(8)  104.8(7)  88.7(6)  
      V = 505(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:07 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:07 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: 251 peaks in the peak location table
251 peak locations are merged to 83 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 83 unindexed peaks to the CrysAlis peak table (83 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:07 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...
94 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 1726740487!
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 39(sub) 52(all), aP(44, 0)    6.99    8.17   10.16 104.78 109.15  95.48 pr:    519.47, r:     519.47
UM TTTSOLUTION  2:   2 28(sub) 26(all), aP(44, 0)    4.31    4.95    6.92 106.40  92.90  91.96 pr:    141.28, r:     141.28
Peak table: 94(sub) 94(all)
Best cell:    39 indexed, Niggli aP(44, 0):     6.99     8.17    10.16   104.78   109.15    95.48 prim:    519.47, red:     519.47
UM TTTSOLUTION  1:   3 39(sub) 52(all), aP(44, 0)    6.99    8.17   10.16 104.78 109.15  95.48 pr:    519.47, r:     519.47
UM TTTSOLUTION  2:   4 28(sub) 26(all), aP(44, 0)    4.31    4.95    6.92 106.40  92.90  91.96 pr:    141.28, r:     141.28
Peak table: 94(sub) 94(all)
Best cell:    39 indexed, Niggli aP(44, 0):     6.99     8.17    10.16   104.78   109.15    95.48 prim:    519.47, red:     519.47
UM TTTSOLUTION  1:   5 39(sub) 52(all), aP(44, 0)    6.99    8.17   10.16 104.78 109.15  95.48 pr:    519.47, r:     519.47
UM TTTSOLUTION  2:   6 28(sub) 26(all), aP(44, 0)    4.31    4.95    6.92 106.40  92.90  91.96 pr:    141.28, r:     141.28
Peak table: 94(sub) 94(all)
Best cell:    39 indexed, Niggli aP(44, 0):     6.99     8.17    10.16   104.78   109.15    95.48 prim:    519.47, red:     519.47
UM TTTSOLUTION  1:   7 39(sub) 52(all), aP(44, 0)    6.99    8.17   10.16 104.78 109.15  95.48 pr:    519.47, r:     519.47
UM TTTSOLUTION  2:   8 28(sub) 26(all), aP(44, 0)    4.31    4.95    6.92 106.40  92.90  91.96 pr:    141.28, r:     141.28
Peak table: 94(sub) 94(all)
Best cell:    39 indexed, Niggli aP(44, 0):     6.99     8.17    10.16   104.78   109.15    95.48 prim:    519.47, red:     519.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
UM TTTSOLUTION  1:  10 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
UM TTTSOLUTION  1:  11 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
UM TTTSOLUTION  2:  12 35(sub) 28(all), aP(44, 0)    6.65    7.75    8.49 107.72 108.84  90.05 pr:    392.19, r:     392.19
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
UM TTTSOLUTION  1:  13 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
UM TTTSOLUTION  2:  14 35(sub) 28(all), aP(44, 0)    6.65    7.75    8.49 107.72 108.84  90.05 pr:    392.19, r:     392.19
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
UM TTTSOLUTION  2:  16 35(sub) 28(all), aP(44, 0)    6.65    7.75    8.49 107.72 108.84  90.05 pr:    392.19, r:     392.19
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
UM TTTSOLUTION  1:  17 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
UM TTTSOLUTION  2:  18 35(sub) 28(all), aP(44, 0)    6.65    7.75    8.49 107.72 108.84  90.05 pr:    392.19, r:     392.19
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
UM TTTSOLUTION  2:  20 35(sub) 28(all), aP(44, 0)    6.65    7.75    8.49 107.72 108.84  90.05 pr:    392.19, r:     392.19
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
UM TTTSOLUTION  1:  21 43(sub) 54(all), aP(44, 0)    6.88    8.11   10.20 105.60 108.68  94.47 pr:    511.12, r:     511.12
UM TTTSOLUTION  2:  22 35(sub) 28(all), aP(44, 0)    6.65    7.75    8.49 107.72 108.84  90.05 pr:    392.19, r:     392.19
Peak table: 94(sub) 94(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.88     8.11    10.20   105.60   108.68    94.47 prim:    511.12, red:     511.12
Make subset: 0.00001
Make T-vectors: 0.00720
Make unit cell: 0.09227
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 38 obs out of 94 (total:94,skipped:0) (40.43%)
   UB - matrix:
      -0.001216    0.000146   -0.002390   (  0.000059    0.000059    0.000014 )
       0.002000   -0.002682   -0.000976   (  0.000049    0.000048    0.000012 )
      -0.003217   -0.002149   -0.000595   (  0.000068    0.000068    0.000016 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000001    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:
        6.56(11)   7.92(12) 10.64(11)       
      112(1)     105(1)     90(1)     
      V = 492(12) 
UB fit with 54 obs out of 94 (total:94,skipped:0) (57.45%)
   UB - matrix:
      -0.001209    0.000124   -0.002390   (  0.000029    0.000027    0.000009 )
       0.002085   -0.002762   -0.000956   (  0.000026    0.000024    0.000008 )
      -0.003157   -0.002220   -0.000583   (  0.000029    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(5)   7.69(5) 10.66(6)       
      112.5(6)  104.6(6)  88.5(6)  
      V = 478(5) 
UB fit with 54 obs out of 94 (total:94,skipped:0) (57.45%)
   UB - matrix:
      -0.001209    0.000124   -0.002390   (  0.000029    0.000027    0.000009 )
       0.002085   -0.002762   -0.000956   (  0.000026    0.000024    0.000008 )
      -0.003157   -0.002220   -0.000583   (  0.000029    0.000026    0.000009 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.55(5)   7.69(5) 10.66(6)       
      112.5(6)  104.6(6)  88.5(6)  
      V = 478(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 38 obs out of 94 (total:94,skipped:0) (40.43%)
   UB - matrix:
      -0.001216    0.000146   -0.002390   (  0.000059    0.000059    0.000014 )
       0.002000   -0.002682   -0.000976   (  0.000049    0.000048    0.000012 )
      -0.003217   -0.002149   -0.000595   (  0.000068    0.000068    0.000016 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000001    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:
        6.56(11)   7.92(12) 10.64(11)       
      112(1)     105(1)     90(1)     
      V = 492(12) 
   No constraint
   UB - matrix:
       0.000011   -0.001324   -0.001194   (  0.000015    0.000019    0.000003 )
      -0.002582    0.002313   -0.000477   (  0.000024    0.000030    0.000004 )
       0.002899    0.001875   -0.000295   (  0.000025    0.000031    0.000004 )
   M - matrix:
       0.000015   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000011   -0.001324   -0.001194   (  0.000015    0.000019    0.000003 )
      -0.002582    0.002313   -0.000477   (  0.000024    0.000030    0.000004 )
       0.002899    0.001875   -0.000295   (  0.000025    0.000031    0.000004 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000003    0.000004    0.000001 )
      -0.000000    0.000011   -0.000000   (  0.000004    0.000005    0.000001 )
       0.000000   -0.000000    0.000002   (  0.000001    0.000001    0.000000 )
UB fit with 38 obs out of 94 (total:94,skipped:0) (40.43%)
    unit cell:
       6.49(5)  7.71(5) 19.09(7)       
      89.2(4)  94.0(4)  87.6(6)  
      V = 951(11) 
    unit cell:
       6.5(6)  8(2) 19.1(5)       
      88(9)   95(6) 88(17)  
      V = 951(200) 
   No constraint
   UB - matrix:
       0.000006   -0.001330   -0.001194   (  0.000015    0.000020    0.000003 )
      -0.002462    0.002181   -0.000491   (  0.000018    0.000025    0.000004 )
       0.002972    0.001807   -0.000306   (  0.000020    0.000027    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:
       0.000006   -0.001330   -0.001194   (  0.000015    0.000020    0.000003 )
      -0.002462    0.002181   -0.000491   (  0.000018    0.000025    0.000004 )
       0.002972    0.001807   -0.000306   (  0.000020    0.000027    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 40 obs out of 83 (total:83,skipped:0) (48.19%)
    unit cell:
       6.51(4)  8.02(5) 18.95(8)       
      89.5(4)  93.3(4)  90.0(5)  
      V = 989(10) 
    unit cell:
       6.52(4)  8.03(14) 18.90(5)       
      90.0     92.8(5)   90.0     
      V = 989(19) 
   No constraint
   UB - matrix:
       0.000023   -0.001351   -0.001198   (  0.000015    0.000020    0.000003 )
      -0.002458    0.002176   -0.000491   (  0.000017    0.000023    0.000004 )
       0.002962    0.001819   -0.000304   (  0.000018    0.000025    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:
       0.000023   -0.001351   -0.001198   (  0.000015    0.000020    0.000003 )
      -0.002458    0.002176   -0.000491   (  0.000017    0.000023    0.000004 )
       0.002962    0.001819   -0.000304   (  0.000018    0.000025    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 40 obs out of 83 (total:83,skipped:0) (48.19%)
    unit cell:
       6.53(4)  7.99(4) 18.91(8)       
      89.9(4)  93.1(4)  90.0(5)  
      V = 985(9) 
    unit cell:
       6.49(4)  8.07(14) 18.83(5)       
      90.0     92.6(4)   90.0     
      V = 985(18) 
   No constraint
   UB - matrix:
       0.000023   -0.001351   -0.001198   (  0.000015    0.000020    0.000003 )
      -0.002458    0.002176   -0.000491   (  0.000017    0.000023    0.000004 )
       0.002962    0.001819   -0.000304   (  0.000018    0.000025    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:
       0.000023   -0.001351   -0.001198   (  0.000015    0.000020    0.000003 )
      -0.002458    0.002176   -0.000491   (  0.000017    0.000023    0.000004 )
       0.002962    0.001819   -0.000304   (  0.000018    0.000025    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 40 obs out of 83 (total:83,skipped:0) (48.19%)
    unit cell:
       6.53(4)  7.99(4) 18.91(8)       
      89.9(4)  93.1(4)  90.0(5)  
      V = 985(9) 
    unit cell:
       6.49(4)  8.07(14) 18.83(5)       
      90.0     92.6(4)   90.0     
      V = 985(18) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:07 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:08 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: 262 peaks in the peak location table
262 peak locations are merged to 88 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 88 unindexed peaks to the CrysAlis peak table (88 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:08 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...
100 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 1726740488!
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: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTTSOLUTION  1:   2 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTTSOLUTION  1:   3 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTTSOLUTION  1:   4 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
Peak table: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   6 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:   7 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
UM TTTSOLUTION  1:   8 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:   9 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
UM TTTSOLUTION  1:  10 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:  11 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
UM TTTSOLUTION  1:  12 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:  13 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:  15 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
UM TTTSOLUTION  1:  16 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:  17 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  18 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:  19 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
UM TTTSOLUTION  1:  20 54(sub) 56(all), aP(31, 0)    6.62    7.84   10.50  69.78  76.06  89.66 pr:    494.55, r:     494.55
UM TTTSOLUTION  2:  21 42(sub) 44(all), aP(31, 0)    7.67   14.67   18.48  72.12  80.51  75.43 pr:   1908.65, r:    1908.65
Peak table: 100(sub) 100(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.62     7.84    10.50    69.78    76.06    89.66 prim:    494.55, red:     494.55
Make subset: 0.00001
Make T-vectors: 0.02123
Make unit cell: 0.10053
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001152   -0.002460    0.002376   (  0.000015    0.000020    0.000003 )
       0.002003    0.001733    0.000978   (  0.000017    0.000023    0.000004 )
      -0.003170    0.001629    0.000584   (  0.000018    0.000025    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001173   -0.002475    0.002380   (  0.000024    0.000031    0.000008 )
       0.002028    0.001745    0.000972   (  0.000024    0.000030    0.000008 )
      -0.003171    0.001622    0.000587   (  0.000023    0.000029    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001173   -0.002475    0.002380   (  0.000024    0.000031    0.000008 )
       0.002028    0.001745    0.000972   (  0.000024    0.000030    0.000008 )
      -0.003171    0.001622    0.000587   (  0.000023    0.000029    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001173   -0.002475    0.002380   (  0.000024    0.000031    0.000008 )
       0.002028    0.001745    0.000972   (  0.000024    0.000030    0.000008 )
      -0.003171    0.001622    0.000587   (  0.000023    0.000029    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
   UB - matrix:
       0.001173    0.002475    0.002380   (  0.000024    0.000031    0.000008 )
      -0.002028   -0.001745    0.000972   (  0.000024    0.000030    0.000008 )
       0.003171   -0.001622    0.000587   (  0.000023    0.000029    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 56 obs out of 100 (total:100,skipped:0) (56.00%)
    unit cell:
        6.59(5)   7.82(6) 10.50(7)       
      110.3(6)  103.9(6)  90.2(6)  
      V = 491(6) 
   UB - matrix:
       0.001164    0.002483    0.002381   (  0.000026    0.000035    0.000010 )
      -0.001959   -0.001678    0.000983   (  0.000020    0.000027    0.000007 )
       0.003255   -0.001525    0.000606   (  0.000022    0.000030    0.000008 )
   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 49 obs out of 88 (total:88,skipped:0) (55.68%)
    unit cell:
        6.56(5)   8.05(6) 10.58(7)       
      111.5(7)  104.7(6)  89.4(6)  
      V = 501(6) 
   UB - matrix:
       0.001143    0.002459    0.002375   (  0.000028    0.000038    0.000011 )
      -0.001943   -0.001658    0.000988   (  0.000019    0.000026    0.000007 )
       0.003235   -0.001550    0.000601   (  0.000021    0.000029    0.000008 )
   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 49 obs out of 88 (total:88,skipped:0) (55.68%)
    unit cell:
        6.60(5)   8.08(6) 10.57(8)       
      111.3(7)  104.7(6)  88.7(6)  
      V = 506(6) 
   UB - matrix:
       0.001143    0.002459    0.002375   (  0.000028    0.000038    0.000011 )
      -0.001943   -0.001658    0.000988   (  0.000019    0.000026    0.000007 )
       0.003235   -0.001550    0.000601   (  0.000021    0.000029    0.000008 )
   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 49 obs out of 88 (total:88,skipped:0) (55.68%)
    unit cell:
        6.60(5)   8.08(6) 10.57(8)       
      111.3(7)  104.7(6)  88.7(6)  
      V = 506(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:08 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:08 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 88 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 88 unindexed peaks to the CrysAlis peak table (88 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:08 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...
100 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 1726740488!
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: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTTSOLUTION  1:   2 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTTSOLUTION  1:   3 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTTSOLUTION  1:   4 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 40(sub) 54(all), aP(44, 0)    6.52    7.70   10.45 109.08 102.88  91.95 pr:    480.25, r:     480.25
Peak table: 100(sub) 100(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.52     7.70    10.45   109.08   102.88    91.95 prim:    480.25, red:     480.25
Peak table: 100(sub) 100(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   6 18(sub) 16(all), aP(44, 0)   12.27   12.67   26.23 101.03  93.75 104.14 pr:   3853.68, r:    3853.68
Peak table: 100(sub) 100(all)
Best cell:    18 indexed, Niggli aP(44, 0):    12.27    12.67    26.23   101.03    93.75   104.14 prim:   3853.68, red:    3853.68
UM TTTSOLUTION  1:   7 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:   8 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
UM TTTSOLUTION  1:   9 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:  10 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
UM TTTSOLUTION  1:  11 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:  12 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
UM TTTSOLUTION  1:  13 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:  14 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:  16 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
UM TTTSOLUTION  1:  17 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:  18 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:  20 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
UM TTTSOLUTION  1:  21 56(sub) 56(all), aP(31, 0)    6.63    7.79   10.47  70.31  76.55  89.84 pr:    493.88, r:     493.88
UM TTTSOLUTION  2:  22 41(sub) 40(all), aP(44, 0)    7.81   14.88   18.77 103.74 101.25 103.77 pr:   1984.16, r:    1984.16
Peak table: 100(sub) 100(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.63     7.79    10.47    70.31    76.55    89.84 prim:    493.88, red:     493.88
Make subset: 0.00000
Make T-vectors: 0.01862
Make unit cell: 0.11565
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001132   -0.002439    0.002370   (  0.000028    0.000038    0.000011 )
       0.002026    0.001757    0.000972   (  0.000019    0.000026    0.000007 )
      -0.003140    0.001660    0.000576   (  0.000021    0.000029    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001174   -0.002476    0.002380   (  0.000024    0.000031    0.000008 )
       0.002027    0.001744    0.000972   (  0.000024    0.000030    0.000008 )
      -0.003170    0.001623    0.000587   (  0.000023    0.000029    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001174   -0.002476    0.002380   (  0.000024    0.000031    0.000008 )
       0.002027    0.001744    0.000972   (  0.000024    0.000030    0.000008 )
      -0.003170    0.001623    0.000587   (  0.000023    0.000029    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 56 obs out of 100 (total:100,skipped:0) (56.00%)
   UB - matrix:
      -0.001174   -0.002476    0.002380   (  0.000024    0.000031    0.000008 )
       0.002027    0.001744    0.000972   (  0.000024    0.000030    0.000008 )
      -0.003170    0.001623    0.000587   (  0.000023    0.000029    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:
       6.59(5)  7.82(6) 10.50(7)       
      69.7(6)  76.1(6)  90.2(6)  
      V = 491(6) 
   UB - matrix:
       0.001174    0.002476    0.002380   (  0.000024    0.000031    0.000008 )
      -0.002027   -0.001744    0.000972   (  0.000024    0.000030    0.000008 )
       0.003170   -0.001623    0.000587   (  0.000023    0.000029    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 56 obs out of 100 (total:100,skipped:0) (56.00%)
    unit cell:
        6.59(5)   7.82(6) 10.50(7)       
      110.3(6)  103.9(6)  90.2(6)  
      V = 491(6) 
   UB - matrix:
       0.001164    0.002484    0.002381   (  0.000026    0.000035    0.000010 )
      -0.001958   -0.001677    0.000983   (  0.000020    0.000027    0.000007 )
       0.003255   -0.001526    0.000606   (  0.000022    0.000030    0.000008 )
   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 49 obs out of 88 (total:88,skipped:0) (55.68%)
    unit cell:
        6.56(5)   8.05(6) 10.58(7)       
      111.5(7)  104.7(6)  89.4(6)  
      V = 501(6) 
   UB - matrix:
       0.001143    0.002459    0.002375   (  0.000028    0.000038    0.000011 )
      -0.001943   -0.001658    0.000988   (  0.000019    0.000026    0.000007 )
       0.003235   -0.001550    0.000601   (  0.000021    0.000029    0.000008 )
   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 49 obs out of 88 (total:88,skipped:0) (55.68%)
    unit cell:
        6.60(5)   8.08(6) 10.57(8)       
      111.3(7)  104.7(6)  88.7(6)  
      V = 506(6) 
   UB - matrix:
       0.001143    0.002459    0.002375   (  0.000028    0.000038    0.000011 )
      -0.001943   -0.001658    0.000988   (  0.000019    0.000026    0.000007 )
       0.003235   -0.001550    0.000601   (  0.000021    0.000029    0.000008 )
   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 49 obs out of 88 (total:88,skipped:0) (55.68%)
    unit cell:
        6.60(5)   8.08(6) 10.57(8)       
      111.3(7)  104.7(6)  88.7(6)  
      V = 506(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:09 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:09 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: 273 peaks in the peak location table
273 peak locations are merged to 91 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 91 unindexed peaks to the CrysAlis peak table (91 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:09 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...
102 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 1726740489!
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: 102(sub) 102(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:   2 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  3:   3 15(sub) 20(all), aP(31, 0)    2.72    4.71    9.07  86.06  88.17  89.37 pr:    116.03, r:     116.03
UM TTTSOLUTION  4:   4 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTTSOLUTION  1:   5 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:   6 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  3:   7 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
UM TTTSOLUTION  4:   8 19(sub) 16(all), aP(44, 0)    2.89    4.58    9.15  94.19  94.58  91.72 pr:    120.44, r:     120.44
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTTSOLUTION  1:   9 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:  10 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  3:  11 16(sub) 22(all), aP(44, 0)    7.99   10.96   20.77  96.11  93.79  91.64 pr:   1803.54, r:    1803.54
UM TTTSOLUTION  4:  12 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
UM TTTSOLUTION  5:  13 19(sub) 16(all), aP(44, 0)    2.89    4.58    9.15  94.19  94.58  91.72 pr:    120.44, r:     120.44
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTTSOLUTION  1:  14 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:  15 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  3:  16 16(sub) 22(all), aP(44, 0)    7.99   10.96   20.77  96.11  93.79  91.64 pr:   1803.54, r:    1803.54
UM TTTSOLUTION  4:  17 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
UM TTTSOLUTION  5:  18 19(sub) 16(all), aP(44, 0)    2.89    4.58    9.15  94.19  94.58  91.72 pr:    120.44, r:     120.44
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  19 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:  20 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  3:  21 16(sub) 22(all), aP(44, 0)    7.99   10.96   20.77  96.11  93.79  91.64 pr:   1803.54, r:    1803.54
UM TTTSOLUTION  4:  22 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
UM TTTSOLUTION  5:  23 19(sub) 16(all), aP(44, 0)    2.89    4.58    9.15  94.19  94.58  91.72 pr:    120.44, r:     120.44
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTTSOLUTION  1:  24 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:  25 16(sub) 22(all), aP(31, 0)    2.29    3.79    4.14  89.50  80.75  78.68 pr:     34.75, r:      34.75
UM TTTSOLUTION  3:  26 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  4:  27 16(sub) 22(all), aP(44, 0)    7.99   10.96   20.77  96.11  93.79  91.64 pr:   1803.54, r:    1803.54
UM TTTSOLUTION  5:  28 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
UM TTTSOLUTION  6:  29 19(sub) 16(all), aP(44, 0)    2.89    4.58    9.15  94.19  94.58  91.72 pr:    120.44, r:     120.44
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:  31 16(sub) 22(all), aP(31, 0)    2.29    3.79    4.14  89.50  80.75  78.68 pr:     34.75, r:      34.75
UM TTTSOLUTION  3:  32 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  4:  33 16(sub) 22(all), aP(44, 0)    7.99   10.96   20.77  96.11  93.79  91.64 pr:   1803.54, r:    1803.54
UM TTTSOLUTION  5:  34 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
UM TTTSOLUTION  6:  35 19(sub) 16(all), aP(44, 0)    2.89    4.58    9.15  94.19  94.58  91.72 pr:    120.44, r:     120.44
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTTSOLUTION  1:  36 21(sub) 24(all), aP(31, 0)    3.38    4.81    9.38  86.81  82.94  75.31 pr:    146.47, r:     146.47
UM TTTSOLUTION  2:  37 16(sub) 22(all), aP(31, 0)    2.29    3.79    4.14  89.50  80.75  78.68 pr:     34.75, r:      34.75
UM TTTSOLUTION  3:  38 18(sub) 22(all), aP(44, 0)    8.06   10.93   11.74 100.30 107.04  93.17 pr:    965.91, r:     965.91
UM TTTSOLUTION  4:  39 16(sub) 22(all), aP(44, 0)    7.99   10.96   20.77  96.11  93.79  91.64 pr:   1803.54, r:    1803.54
UM TTTSOLUTION  5:  40 19(sub) 20(all), aP(44, 0)    2.97    4.65    9.21  92.92  96.20  94.21 pr:    126.18, r:     126.18
UM TTTSOLUTION  6:  41 19(sub) 16(all), aP(44, 0)    2.89    4.58    9.15  94.19  94.58  91.72 pr:    120.44, r:     120.44
Peak table: 102(sub) 102(all)
Best cell:    21 indexed, Niggli aP(31, 0):     3.38     4.81     9.38    86.81    82.94    75.31 prim:    146.47, red:     146.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 40(sub) 42(all), aP(31, 0)    7.87   13.73   14.76  88.26  75.75  74.16 pr:   1485.95, r:    1485.95
UM TTTSOLUTION  2:  43 32(sub) 30(all), aP(31, 0)    7.68   12.79   13.58  82.30  75.58  76.59 pr:   1252.02, r:    1252.02
Peak table: 102(sub) 102(all)
Best cell:    40 indexed, Niggli aP(31, 0):     7.87    13.73    14.76    88.26    75.75    74.16 prim:   1485.95, red:    1485.95
UM TTTSOLUTION  1:  44 40(sub) 42(all), aP(31, 0)    7.87   13.73   14.76  88.26  75.75  74.16 pr:   1485.95, r:    1485.95
UM TTTSOLUTION  2:  45 32(sub) 30(all), aP(31, 0)    7.68   12.79   13.58  82.30  75.58  76.59 pr:   1252.02, r:    1252.02
Peak table: 102(sub) 102(all)
Best cell:    40 indexed, Niggli aP(31, 0):     7.87    13.73    14.76    88.26    75.75    74.16 prim:   1485.95, red:    1485.95
UM TTTSOLUTION  1:  46 40(sub) 42(all), aP(31, 0)    7.87   13.73   14.76  88.26  75.75  74.16 pr:   1485.95, r:    1485.95
UM TTTSOLUTION  2:  47 32(sub) 30(all), aP(31, 0)    7.68   12.79   13.58  82.30  75.58  76.59 pr:   1252.02, r:    1252.02
Peak table: 102(sub) 102(all)
Best cell:    40 indexed, Niggli aP(31, 0):     7.87    13.73    14.76    88.26    75.75    74.16 prim:   1485.95, red:    1485.95
UM TTTSOLUTION  1:  48 40(sub) 42(all), aP(31, 0)    7.87   13.73   14.76  88.26  75.75  74.16 pr:   1485.95, r:    1485.95
UM TTTSOLUTION  2:  49 32(sub) 30(all), aP(31, 0)    7.68   12.79   13.58  82.30  75.58  76.59 pr:   1252.02, r:    1252.02
Peak table: 102(sub) 102(all)
Best cell:    40 indexed, Niggli aP(31, 0):     7.87    13.73    14.76    88.26    75.75    74.16 prim:   1485.95, red:    1485.95
Make subset: 0.00001
Make T-vectors: 0.01280
Make unit cell: 0.15548
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 102 (total:102,skipped:0) (41.18%)
   UB - matrix:
       0.002479   -0.001198   -0.001181   (  0.000028    0.000038    0.000011 )
      -0.001721   -0.001316    0.000338   (  0.000019    0.000026    0.000007 )
      -0.001612    0.000669   -0.001255   (  0.000021    0.000029    0.000008 )
   M - matrix:
       0.000012   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.90(4) 13.71(6) 14.74(7)       
      88.1(4)  75.6(4)  74.3(4)  
      V = 1487(12) 
UB fit with 42 obs out of 102 (total:102,skipped:0) (41.18%)
   UB - matrix:
       0.002472   -0.001197   -0.001182   (  0.000015    0.000002    0.000005 )
      -0.001717   -0.001320    0.000338   (  0.000023    0.000003    0.000008 )
      -0.001597    0.000669   -0.001259   (  0.000021    0.000002    0.000008 )
   M - matrix:
       0.000012   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.90(4) 13.71(6) 14.74(7)       
      88.1(4)  75.6(4)  74.3(4)  
      V = 1487(12) 
UB fit with 42 obs out of 102 (total:102,skipped:0) (41.18%)
   UB - matrix:
       0.002472   -0.001197   -0.001182   (  0.000015    0.000002    0.000005 )
      -0.001717   -0.001320    0.000338   (  0.000023    0.000003    0.000008 )
      -0.001597    0.000669   -0.001259   (  0.000021    0.000002    0.000008 )
   M - matrix:
       0.000012   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.90(4) 13.71(6) 14.74(7)       
      88.1(4)  75.6(4)  74.3(4)  
      V = 1487(12) 
Primitive unit cell refinement
UB fit with 42 obs out of 102 (total:102,skipped:0) (41.18%)
   UB - matrix:
       0.002472   -0.001197   -0.001182   (  0.000015    0.000002    0.000005 )
      -0.001717   -0.001320    0.000338   (  0.000023    0.000003    0.000008 )
      -0.001597    0.000669   -0.001259   (  0.000021    0.000002    0.000008 )
   M - matrix:
       0.000012   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.90(4) 13.71(6) 14.74(7)       
      88.1(4)  75.6(4)  74.3(4)  
      V = 1487(12) 
   UB - matrix:
       0.002472   -0.001197   -0.001182   (  0.000015    0.000002    0.000005 )
      -0.001717   -0.001320    0.000338   (  0.000023    0.000003    0.000008 )
      -0.001597    0.000669   -0.001259   (  0.000021    0.000002    0.000008 )
   M - matrix:
       0.000012   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 102 (total:102,skipped:0) (41.18%)
    unit cell:
       7.90(4) 13.71(6) 14.74(7)       
      88.1(4)  75.6(4)  74.3(4)  
      V = 1487(12) 
   UB - matrix:
       0.002481   -0.001199   -0.001181   (  0.000037    0.000004    0.000012 )
      -0.001692   -0.001310    0.000328   (  0.000021    0.000002    0.000007 )
      -0.001536    0.000680   -0.001284   (  0.000028    0.000003    0.000009 )
   M - matrix:
       0.000011   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 46 obs out of 91 (total:91,skipped:0) (50.55%)
    unit cell:
       8.02(5) 13.77(8) 14.63(10)       
      87.7(5)  75.3(6)  73.6(5)   
      V = 1497(16) 
   UB - matrix:
       0.002513   -0.001195   -0.001192   (  0.000033    0.000003    0.000011 )
      -0.001691   -0.001309    0.000328   (  0.000019    0.000002    0.000006 )
      -0.001515    0.000683   -0.001292   (  0.000023    0.000002    0.000008 )
   M - matrix:
       0.000011   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 91 (total:91,skipped:0) (48.35%)
    unit cell:
       8.02(4) 13.79(7) 14.57(9)       
      87.4(4)  74.6(5)  73.4(4)  
      V = 1487(14) 
   UB - matrix:
       0.002541   -0.001191   -0.001203   (  0.000025    0.000002    0.000008 )
      -0.001697   -0.001310    0.000330   (  0.000019    0.000002    0.000006 )
      -0.001510    0.000684   -0.001293   (  0.000024    0.000002    0.000008 )
   M - matrix:
       0.000012   -0.000002   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 91 (total:91,skipped:0) (48.35%)
    unit cell:
       7.98(4) 13.81(6) 14.53(8)       
      87.3(4)  74.1(5)  73.4(4)  
      V = 1476(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:09 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:09 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: 282 peaks in the peak location table
282 peak locations are merged to 96 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 96 unindexed peaks to the CrysAlis peak table (96 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:09 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...
118 peak differences on 58 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 1726740489!
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: 118(sub) 118(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
Peak table: 118(sub) 118(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   1 38(sub) 46(all), aP(44, 0)   10.23   19.63   23.20 101.64  95.22 100.55 pr:   4443.39, r:    4443.39
UM TTTSOLUTION  2:   2 27(sub) 24(all), aP(31, 0)    2.42    9.81   18.84  83.22  87.68  88.19 pr:    443.99, r:     443.99
Peak table: 118(sub) 118(all)
Best cell:    38 indexed, Niggli aP(44, 0):    10.23    19.63    23.20   101.64    95.22   100.55 prim:   4443.39, red:    4443.39
UM TTTSOLUTION  1:   3 38(sub) 46(all), aP(44, 0)   10.23   19.63   23.20 101.64  95.22 100.55 pr:   4443.39, r:    4443.39
UM TTTSOLUTION  2:   4 27(sub) 24(all), aP(31, 0)    2.42    9.81   18.84  83.22  87.68  88.19 pr:    443.99, r:     443.99
Peak table: 118(sub) 118(all)
Best cell:    38 indexed, Niggli aP(44, 0):    10.23    19.63    23.20   101.64    95.22   100.55 prim:   4443.39, red:    4443.39
UM TTTSOLUTION  1:   5 38(sub) 46(all), aP(44, 0)   10.23   19.63   23.20 101.64  95.22 100.55 pr:   4443.39, r:    4443.39
UM TTTSOLUTION  2:   6 27(sub) 24(all), aP(31, 0)    2.42    9.81   18.84  83.22  87.68  88.19 pr:    443.99, r:     443.99
Peak table: 118(sub) 118(all)
Best cell:    38 indexed, Niggli aP(44, 0):    10.23    19.63    23.20   101.64    95.22   100.55 prim:   4443.39, red:    4443.39
UM TTTSOLUTION  1:   7 38(sub) 46(all), aP(44, 0)   10.23   19.63   23.20 101.64  95.22 100.55 pr:   4443.39, r:    4443.39
UM TTTSOLUTION  2:   8 27(sub) 24(all), aP(31, 0)    2.42    9.81   18.84  83.22  87.68  88.19 pr:    443.99, r:     443.99
Peak table: 118(sub) 118(all)
Best cell:    38 indexed, Niggli aP(44, 0):    10.23    19.63    23.20   101.64    95.22   100.55 prim:   4443.39, red:    4443.39
Make subset: 0.00002
Make T-vectors: 0.03271
Make unit cell: 0.04676
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 44 obs out of 118 (total:118,skipped:0) (37.29%)
   UB - matrix:
      -0.000478    0.000917   -0.000558   (  0.000025    0.000002    0.000008 )
       0.000811    0.000958    0.000925   (  0.000019    0.000002    0.000006 )
       0.002337    0.000152   -0.000275   (  0.000024    0.000002    0.000008 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.27(4) 19.68(6)  23.31(9)       
      102.3(3)  94.5(3)  100.6(3)  
      V = 4492(20) 
UB fit with 44 obs out of 118 (total:118,skipped:0) (37.29%)
   UB - matrix:
      -0.000466    0.000918   -0.000543   (  0.000004    0.000001    0.000005 )
       0.000801    0.000956    0.000927   (  0.000006    0.000001    0.000006 )
       0.002327    0.000151   -0.000282   (  0.000008    0.000002    0.000009 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.27(4) 19.68(6)  23.31(9)       
      102.3(3)  94.5(3)  100.6(3)  
      V = 4492(20) 
UB fit with 46 obs out of 118 (total:118,skipped:0) (38.98%)
   UB - matrix:
      -0.000466    0.000918   -0.000543   (  0.000004    0.000001    0.000005 )
       0.000800    0.000956    0.000926   (  0.000006    0.000002    0.000006 )
       0.002328    0.000151   -0.000281   (  0.000008    0.000002    0.000008 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.27(4) 19.68(6)  23.33(9)       
      102.3(3)  94.5(3)  100.6(3)  
      V = 4494(30) 
Primitive unit cell refinement
UB fit with 44 obs out of 118 (total:118,skipped:0) (37.29%)
   UB - matrix:
      -0.000466    0.000918   -0.000543   (  0.000004    0.000001    0.000005 )
       0.000801    0.000956    0.000927   (  0.000006    0.000001    0.000006 )
       0.002327    0.000151   -0.000282   (  0.000008    0.000002    0.000009 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
       10.27(4) 19.68(6)  23.31(9)       
      102.3(3)  94.5(3)  100.6(3)  
      V = 4492(20) 
   UB - matrix:
      -0.000466    0.000918   -0.000543   (  0.000004    0.000001    0.000005 )
       0.000800    0.000956    0.000926   (  0.000006    0.000002    0.000006 )
       0.002328    0.000151   -0.000281   (  0.000008    0.000002    0.000008 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 46 obs out of 118 (total:118,skipped:0) (38.98%)
    unit cell:
       10.27(4) 19.68(6)  23.33(9)       
      102.3(3)  94.5(3)  100.6(3)  
      V = 4494(30) 
   UB - matrix:
      -0.000482    0.000914   -0.000558   (  0.000006    0.000001    0.000006 )
       0.000799    0.000953    0.000925   (  0.000006    0.000001    0.000006 )
       0.002300    0.000142   -0.000325   (  0.000009    0.000002    0.000009 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 45 obs out of 96 (total:96,skipped:0) (46.88%)
    unit cell:
       10.33(5) 19.69(7)  22.83(9)       
      101.8(3)  93.1(3)  100.4(4)  
      V = 4451(30) 
   UB - matrix:
      -0.000486    0.000913   -0.000562   (  0.000007    0.000001    0.000007 )
       0.000800    0.000952    0.000926   (  0.000006    0.000001    0.000006 )
       0.002299    0.000142   -0.000325   (  0.000009    0.000002    0.000009 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 47 obs out of 96 (total:96,skipped:0) (48.96%)
    unit cell:
       10.33(5) 19.69(8)  22.76(9)       
      101.6(3)  93.2(4)  100.4(4)  
      V = 4438(30) 
   UB - matrix:
      -0.000492    0.000912   -0.000569   (  0.000007    0.000001    0.000007 )
       0.000798    0.000952    0.000925   (  0.000006    0.000001    0.000006 )
       0.002302    0.000143   -0.000322   (  0.000009    0.000002    0.000008 )
   M - matrix:
       0.000006    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
UB fit with 46 obs out of 96 (total:96,skipped:0) (47.92%)
    unit cell:
       10.31(4) 19.68(8)  22.72(9)       
      101.3(3)  93.4(3)  100.3(4)  
      V = 4425(30) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:10 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:10 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 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 12:08:10 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...
108 peak differences on 60 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 1726740490!
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: 108(sub) 108(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 32(sub) 56(all), aP(31, 0)    6.68    7.54   10.45  72.08  77.24  89.80 pr:    487.33, r:     487.33
UM TTTSOLUTION  2:   2 31(sub) 28(all), aP(31, 0)    7.95   26.04   53.13  81.31  86.82  89.70 pr:  10855.75, r:   10855.75
UM TTTSOLUTION  3:   3 26(sub) 22(all), aP(44, 0)   35.21   53.30   76.86 102.46 100.91 100.06 pr: 134758.05, r:  134758.05
Peak table: 108(sub) 108(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.68     7.54    10.45    72.08    77.24    89.80 prim:    487.33, red:     487.33
UM TTTSOLUTION  1:   4 32(sub) 56(all), aP(31, 0)    6.68    7.54   10.45  72.08  77.24  89.80 pr:    487.33, r:     487.33
UM TTTSOLUTION  2:   5 31(sub) 28(all), aP(31, 0)    7.95   26.04   53.13  81.31  86.82  89.70 pr:  10855.75, r:   10855.75
UM TTTSOLUTION  3:   6 26(sub) 22(all), aP(44, 0)   35.21   53.30   76.86 102.46 100.91 100.06 pr: 134758.05, r:  134758.05
Peak table: 108(sub) 108(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.68     7.54    10.45    72.08    77.24    89.80 prim:    487.33, red:     487.33
UM TTTSOLUTION  1:   7 32(sub) 56(all), aP(31, 0)    6.68    7.54   10.45  72.08  77.24  89.80 pr:    487.33, r:     487.33
UM TTTSOLUTION  2:   8 31(sub) 28(all), aP(31, 0)    7.95   26.04   53.13  81.31  86.82  89.70 pr:  10855.75, r:   10855.75
UM TTTSOLUTION  3:   9 26(sub) 22(all), aP(44, 0)   35.21   53.30   76.86 102.46 100.91 100.06 pr: 134758.05, r:  134758.05
Peak table: 108(sub) 108(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.68     7.54    10.45    72.08    77.24    89.80 prim:    487.33, red:     487.33
UM TTTSOLUTION  1:  10 32(sub) 56(all), aP(31, 0)    6.68    7.54   10.45  72.08  77.24  89.80 pr:    487.33, r:     487.33
UM TTTSOLUTION  2:  11 31(sub) 28(all), aP(31, 0)    7.95   26.04   53.13  81.31  86.82  89.70 pr:  10855.75, r:   10855.75
UM TTTSOLUTION  3:  12 26(sub) 22(all), aP(44, 0)   35.21   53.30   76.86 102.46 100.91 100.06 pr: 134758.05, r:  134758.05
Peak table: 108(sub) 108(all)
Best cell:    32 indexed, Niggli aP(31, 0):     6.68     7.54    10.45    72.08    77.24    89.80 prim:    487.33, red:     487.33
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  14 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
UM TTTSOLUTION  3:  15 31(sub) 28(all), aP(31, 0)    7.95   26.04   53.13  81.31  86.82  89.70 pr:  10855.75, r:   10855.75
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
UM TTTSOLUTION  1:  16 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  17 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
UM TTTSOLUTION  1:  18 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  19 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
UM TTTSOLUTION  1:  20 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  21 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  23 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
UM TTTSOLUTION  1:  24 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  25 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  27 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
UM TTTSOLUTION  1:  28 31(sub) 46(all), mI(41, 2)    6.57    7.94   18.97  89.30  93.75  90.09 pr:    493.57, r:     987.14
UM TTTSOLUTION  2:  29 34(sub) 32(all), mP(33, 1)    6.56    8.01   22.03  89.78  92.11  90.57 pr:   1156.76, r:    1156.76
Peak table: 108(sub) 108(all)
Best cell:    31 indexed, Niggli mI(41, 2):     6.57     7.94    18.97    89.30    93.75    90.09 prim:    493.57, red:     987.14
Make subset: 0.00001
Make T-vectors: 0.01920
Make unit cell: 0.10959
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 56 obs out of 108 (total:108,skipped:0) (51.85%)
   UB - matrix:
      -0.001200   -0.002520    0.002389   (  0.000007    0.000001    0.000007 )
       0.001976    0.001700    0.000984   (  0.000006    0.000001    0.000006 )
      -0.003225    0.001556    0.000599   (  0.000009    0.000002    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:
       6.59(4)  7.96(5) 10.54(5)       
      68.9(5)  75.5(5)  89.6(5)  
      V = 497(5) 
UB fit with 56 obs out of 108 (total:108,skipped:0) (51.85%)
   UB - matrix:
      -0.001180   -0.002486    0.002384   (  0.000016    0.000020    0.000006 )
       0.001981    0.001691    0.000985   (  0.000018    0.000023    0.000006 )
      -0.003209    0.001576    0.000598   (  0.000021    0.000026    0.000007 )
   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:
       6.59(4)  7.96(5) 10.54(5)       
      68.9(5)  75.5(5)  89.6(5)  
      V = 497(5) 
UB fit with 58 obs out of 108 (total:108,skipped:0) (53.70%)
   UB - matrix:
      -0.001197   -0.002503    0.002388   (  0.000020    0.000025    0.000007 )
       0.001995    0.001706    0.000982   (  0.000021    0.000026    0.000007 )
      -0.003212    0.001572    0.000599   (  0.000021    0.000026    0.000007 )
   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:
       6.57(4)  7.92(5) 10.54(6)       
      68.9(6)  75.5(5)  90.0(5)  
      V = 493(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 56 obs out of 108 (total:108,skipped:0) (51.85%)
   UB - matrix:
      -0.001180   -0.002486    0.002384   (  0.000016    0.000020    0.000006 )
       0.001981    0.001691    0.000985   (  0.000018    0.000023    0.000006 )
      -0.003209    0.001576    0.000598   (  0.000021    0.000026    0.000007 )
   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:
       6.59(4)  7.96(5) 10.54(5)       
      68.9(5)  75.5(5)  89.6(5)  
      V = 497(5) 
   No constraint
   UB - matrix:
      -0.000013   -0.001293   -0.001191   (  0.000011    0.000014    0.000002 )
      -0.002472    0.002178   -0.000492   (  0.000015    0.000020    0.000003 )
       0.002912    0.001869   -0.000298   (  0.000015    0.000020    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:
      -0.000013   -0.001293   -0.001191   (  0.000011    0.000014    0.000002 )
      -0.002472    0.002178   -0.000492   (  0.000015    0.000020    0.000003 )
       0.002912    0.001869   -0.000298   (  0.000015    0.000020    0.000003 )
   M - matrix:
       0.000013    0.000002    0.000001   (  0.000000    0.000001    0.000000 )
       0.000002    0.000007   -0.000001   (  0.000001    0.000001    0.000000 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 46 obs out of 108 (total:108,skipped:0) (42.59%)
    unit cell:
       6.59(3)  7.98(4) 19.04(6)       
      88.8(3)  94.1(3)  90.5(4)  
      V = 997(8) 
    unit cell:
       6.63(14)   9.1(6)  18.11(17)       
      76(3)     103(2)   107(4)     
      V = 997(60) 
   No constraint
   UB - matrix:
       0.000010   -0.001338   -0.001196   (  0.000013    0.000018    0.000003 )
      -0.002464    0.002184   -0.000490   (  0.000013    0.000019    0.000003 )
       0.002964    0.001818   -0.000305   (  0.000017    0.000024    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:
       0.000010   -0.001338   -0.001196   (  0.000013    0.000018    0.000003 )
      -0.002464    0.002184   -0.000490   (  0.000013    0.000019    0.000003 )
       0.002964    0.001818   -0.000305   (  0.000017    0.000024    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 47 obs out of 98 (total:98,skipped:0) (47.96%)
    unit cell:
       6.52(3)  7.99(4) 18.94(7)       
      89.7(3)  93.3(3)  90.0(4)  
      V = 986(8) 
    unit cell:
       6.49(3)  8.06(11) 18.84(4)       
      90.0     92.7(4)   90.0     
      V = 986(14) 
   No constraint
   UB - matrix:
       0.000018   -0.001348   -0.001197   (  0.000012    0.000017    0.000003 )
      -0.002461    0.002180   -0.000490   (  0.000013    0.000019    0.000003 )
       0.002965    0.001818   -0.000305   (  0.000015    0.000022    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:
       0.000018   -0.001348   -0.001197   (  0.000012    0.000017    0.000003 )
      -0.002461    0.002180   -0.000490   (  0.000013    0.000019    0.000003 )
       0.002965    0.001818   -0.000305   (  0.000015    0.000022    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 47 obs out of 98 (total:98,skipped:0) (47.96%)
    unit cell:
       6.52(3)  7.99(4) 18.92(6)       
      89.9(3)  93.2(3)  90.0(4)  
      V = 984(8) 
    unit cell:
       6.48(3)  8.08(11) 18.82(4)       
      90.0     92.5(4)   90.0     
      V = 984(15) 
   No constraint
   UB - matrix:
       0.000018   -0.001348   -0.001197   (  0.000012    0.000017    0.000003 )
      -0.002461    0.002180   -0.000490   (  0.000013    0.000019    0.000003 )
       0.002965    0.001818   -0.000305   (  0.000015    0.000022    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:
       0.000018   -0.001348   -0.001197   (  0.000012    0.000017    0.000003 )
      -0.002461    0.002180   -0.000490   (  0.000013    0.000019    0.000003 )
       0.002965    0.001818   -0.000305   (  0.000015    0.000022    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 47 obs out of 98 (total:98,skipped:0) (47.96%)
    unit cell:
       6.52(3)  7.99(4) 18.92(6)       
      89.9(3)  93.2(3)  90.0(4)  
      V = 984(8) 
    unit cell:
       6.48(3)  8.08(11) 18.82(4)       
      90.0     92.5(4)   90.0     
      V = 984(15) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:10 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:10 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: 299 peaks in the peak location table
299 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 12:08:10 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...
110 peak differences on 61 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 1726740490!
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: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTTSOLUTION  1:   2 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTTSOLUTION  1:   3 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTTSOLUTION  1:   4 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTTSOLUTION  1:   6 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTTSOLUTION  1:   8 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
Peak table: 110(sub) 110(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.59     7.90    19.01    89.10    94.06    90.18 prim:    493.88, red:     987.76
UM TTTSOLUTION  1:  10 38(sub) 48(all), aP(44, 0)    6.56    7.95   18.97  91.18  93.76  90.11 pr:    986.00, r:     986.00
UM TTTSOLUTION  2:  11 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
UM TTTSOLUTION  3:  12 32(sub) 38(all), aP(31, 0)    6.54   10.51   22.64  84.24  82.31  74.52 pr:   1483.14, r:    1483.14
Peak table: 110(sub) 110(all)
Best cell:    38 indexed, Niggli aP(44, 0):     6.56     7.95    18.97    91.18    93.76    90.11 prim:    986.00, red:     986.00
UM TTTSOLUTION  1:  13 38(sub) 48(all), aP(44, 0)    6.56    7.95   18.97  91.18  93.76  90.11 pr:    986.00, r:     986.00
UM TTTSOLUTION  2:  14 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
UM TTTSOLUTION  3:  15 32(sub) 38(all), aP(31, 0)    6.54   10.51   22.64  84.24  82.31  74.52 pr:   1483.14, r:    1483.14
Peak table: 110(sub) 110(all)
Best cell:    38 indexed, Niggli aP(44, 0):     6.56     7.95    18.97    91.18    93.76    90.11 prim:    986.00, red:     986.00
UM TTTSOLUTION  1:  16 38(sub) 48(all), aP(44, 0)    6.56    7.95   18.97  91.18  93.76  90.11 pr:    986.00, r:     986.00
UM TTTSOLUTION  2:  17 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
UM TTTSOLUTION  3:  18 32(sub) 38(all), aP(31, 0)    6.54   10.51   22.64  84.24  82.31  74.52 pr:   1483.14, r:    1483.14
Peak table: 110(sub) 110(all)
Best cell:    38 indexed, Niggli aP(44, 0):     6.56     7.95    18.97    91.18    93.76    90.11 prim:    986.00, red:     986.00
UM TTTSOLUTION  1:  19 38(sub) 48(all), aP(44, 0)    6.56    7.95   18.97  91.18  93.76  90.11 pr:    986.00, r:     986.00
UM TTTSOLUTION  2:  20 33(sub) 44(all), mI(41, 2)    6.59    7.90   19.01  89.10  94.06  90.18 pr:    493.88, r:     987.76
UM TTTSOLUTION  3:  21 32(sub) 38(all), aP(31, 0)    6.54   10.51   22.64  84.24  82.31  74.52 pr:   1483.14, r:    1483.14
Peak table: 110(sub) 110(all)
Best cell:    38 indexed, Niggli aP(44, 0):     6.56     7.95    18.97    91.18    93.76    90.11 prim:    986.00, red:     986.00
Make subset: 0.00001
Make T-vectors: 0.03239
Make unit cell: 0.09096
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 48 obs out of 110 (total:110,skipped:0) (43.64%)
   UB - matrix:
      -0.000005   -0.001307    0.001194   (  0.000012    0.000015    0.000002 )
       0.002488    0.002199    0.000490   (  0.000018    0.000022    0.000004 )
      -0.002913    0.001875    0.000299   (  0.000019    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 )
    unit cell:
       6.57(4)  7.92(4) 18.99(6)       
      91.0(3)  93.9(3)  90.0(4)  
      V = 985(8) 
UB fit with 48 obs out of 110 (total:110,skipped:0) (43.64%)
   UB - matrix:
      -0.000005   -0.001307    0.001194   (  0.000012    0.000015    0.000002 )
       0.002488    0.002199    0.000490   (  0.000018    0.000022    0.000004 )
      -0.002913    0.001875    0.000299   (  0.000019    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 )
    unit cell:
       6.57(4)  7.92(4) 18.99(6)       
      91.0(3)  93.9(3)  90.0(4)  
      V = 985(8) 
UB fit with 48 obs out of 110 (total:110,skipped:0) (43.64%)
   UB - matrix:
      -0.000005   -0.001307    0.001194   (  0.000012    0.000015    0.000002 )
       0.002488    0.002199    0.000490   (  0.000018    0.000022    0.000004 )
      -0.002913    0.001875    0.000299   (  0.000019    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 )
    unit cell:
       6.57(4)  7.92(4) 18.99(6)       
      91.0(3)  93.9(3)  90.0(4)  
      V = 985(8) 
Primitive unit cell refinement
UB fit with 48 obs out of 110 (total:110,skipped:0) (43.64%)
   UB - matrix:
      -0.000005   -0.001307    0.001194   (  0.000012    0.000015    0.000002 )
       0.002488    0.002199    0.000490   (  0.000018    0.000022    0.000004 )
      -0.002913    0.001875    0.000299   (  0.000019    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 )
    unit cell:
       6.57(4)  7.92(4) 18.99(6)       
      91.0(3)  93.9(3)  90.0(4)  
      V = 985(8) 
   UB - matrix:
      -0.000005   -0.001307    0.001194   (  0.000012    0.000015    0.000002 )
       0.002488    0.002199    0.000490   (  0.000018    0.000022    0.000004 )
      -0.002913    0.001875    0.000299   (  0.000019    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 )
UB fit with 48 obs out of 110 (total:110,skipped:0) (43.64%)
    unit cell:
       6.57(4)  7.92(4) 18.99(6)       
      91.0(3)  93.9(3)  90.0(4)  
      V = 985(8) 
   UB - matrix:
      -0.000014   -0.001342    0.001196   (  0.000012    0.000017    0.000003 )
       0.002464    0.002185    0.000490   (  0.000014    0.000019    0.000003 )
      -0.002970    0.001812    0.000305   (  0.000016    0.000022    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 47 obs out of 100 (total:100,skipped:0) (47.00%)
    unit cell:
       6.51(3)  8.00(4) 18.93(6)       
      90.3(3)  93.2(3)  90.1(4)  
      V = 984(8) 
   UB - matrix:
      -0.000018   -0.001348    0.001197   (  0.000012    0.000017    0.000003 )
       0.002461    0.002180    0.000490   (  0.000013    0.000019    0.000003 )
      -0.002965    0.001818    0.000305   (  0.000015    0.000022    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 47 obs out of 100 (total:100,skipped:0) (47.00%)
    unit cell:
       6.52(3)  7.99(4) 18.92(6)       
      90.1(3)  93.2(3)  90.0(4)  
      V = 984(8) 
   UB - matrix:
      -0.000018   -0.001348    0.001197   (  0.000012    0.000017    0.000003 )
       0.002461    0.002180    0.000490   (  0.000013    0.000019    0.000003 )
      -0.002965    0.001818    0.000305   (  0.000015    0.000022    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 47 obs out of 100 (total:100,skipped:0) (47.00%)
    unit cell:
       6.52(3)  7.99(4) 18.92(6)       
      90.1(3)  93.2(3)  90.0(4)  
      V = 984(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:11 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:11 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: 303 peaks in the peak location table
303 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 12:08:11 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...
110 peak differences on 61 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 1726740491!
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: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 110(sub) 110(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTTSOLUTION  1:   2 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTTSOLUTION  1:   3 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTTSOLUTION  1:   4 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTTSOLUTION  1:   6 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTTSOLUTION  1:   8 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
UM TTTSOLUTION  1:  10 37(sub) 60(all), aP(31, 0)    6.61    7.86   10.53  69.36  75.90  89.75 pr:    494.47, r:     494.47
UM TTTSOLUTION  2:  11 38(sub) 48(all), aP(44, 0)    6.56    7.95   18.97  91.18  93.76  90.11 pr:    986.00, r:     986.00
UM TTTSOLUTION  3:  12 32(sub) 38(all), aP(31, 0)    6.54   10.51   22.64  84.24  82.31  74.52 pr:   1483.14, r:    1483.14
Peak table: 110(sub) 110(all)
Best cell:    37 indexed, Niggli aP(31, 0):     6.61     7.86    10.53    69.36    75.90    89.75 prim:    494.47, red:     494.47
Make subset: 0.00001
Make T-vectors: 0.02634
Make unit cell: 0.05965
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 110 (total:110,skipped:0) (52.73%)
   UB - matrix:
      -0.001162   -0.002481    0.002380   (  0.000012    0.000017    0.000003 )
       0.001994    0.001730    0.000975   (  0.000013    0.000019    0.000003 )
      -0.003181    0.001611    0.000585   (  0.000015    0.000022    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:
       6.59(4)  7.94(5) 10.54(5)       
      69.1(5)  75.6(5)  89.6(5)  
      V = 497(5) 
UB fit with 58 obs out of 110 (total:110,skipped:0) (52.73%)
   UB - matrix:
      -0.001172   -0.002478    0.002381   (  0.000017    0.000021    0.000006 )
       0.001988    0.001698    0.000982   (  0.000018    0.000023    0.000006 )
      -0.003202    0.001583    0.000595   (  0.000021    0.000027    0.000007 )
   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:
       6.59(4)  7.94(5) 10.54(5)       
      69.1(5)  75.6(5)  89.6(5)  
      V = 497(5) 
UB fit with 60 obs out of 110 (total:110,skipped:0) (54.55%)
   UB - matrix:
      -0.001189   -0.002495    0.002384   (  0.000020    0.000026    0.000007 )
       0.002002    0.001713    0.000979   (  0.000020    0.000026    0.000007 )
      -0.003205    0.001580    0.000596   (  0.000021    0.000026    0.000007 )
   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:
       6.57(4)  7.91(5) 10.54(6)       
      69.1(6)  75.6(5)  90.0(5)  
      V = 493(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 110 (total:110,skipped:0) (52.73%)
   UB - matrix:
      -0.001172   -0.002478    0.002381   (  0.000017    0.000021    0.000006 )
       0.001988    0.001698    0.000982   (  0.000018    0.000023    0.000006 )
      -0.003202    0.001583    0.000595   (  0.000021    0.000027    0.000007 )
   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:
       6.59(4)  7.94(5) 10.54(5)       
      69.1(5)  75.6(5)  89.6(5)  
      V = 497(5) 
   UB - matrix:
      -0.001189   -0.002495    0.002384   (  0.000020    0.000026    0.000007 )
       0.002002    0.001713    0.000979   (  0.000020    0.000026    0.000007 )
      -0.003205    0.001580    0.000596   (  0.000021    0.000026    0.000007 )
   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 60 obs out of 110 (total:110,skipped:0) (54.55%)
    unit cell:
       6.57(4)  7.91(5) 10.54(6)       
      69.1(6)  75.6(5)  90.0(5)  
      V = 493(5) 
   UB - matrix:
      -0.001184   -0.002510    0.002386   (  0.000022    0.000031    0.000009 )
       0.001959    0.001680    0.000983   (  0.000017    0.000024    0.000007 )
      -0.003255    0.001527    0.000606   (  0.000019    0.000027    0.000008 )
   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 54 obs out of 100 (total:100,skipped:0) (54.00%)
    unit cell:
       6.55(4)  8.02(5) 10.59(6)       
      68.3(6)  75.2(5)  89.5(5)  
      V = 498(5) 
   UB - matrix:
      -0.001158   -0.002479    0.002379   (  0.000025    0.000035    0.000010 )
       0.001949    0.001667    0.000986   (  0.000017    0.000024    0.000007 )
      -0.003243    0.001543    0.000603   (  0.000020    0.000027    0.000008 )
   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 54 obs out of 100 (total:100,skipped:0) (54.00%)
    unit cell:
       6.58(4)  8.05(5) 10.58(7)       
      68.5(6)  75.3(6)  89.0(5)  
      V = 503(5) 
   UB - matrix:
      -0.001158   -0.002479    0.002379   (  0.000025    0.000035    0.000010 )
       0.001949    0.001667    0.000986   (  0.000017    0.000024    0.000007 )
      -0.003243    0.001543    0.000603   (  0.000020    0.000027    0.000008 )
   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 54 obs out of 100 (total:100,skipped:0) (54.00%)
    unit cell:
       6.58(4)  8.05(5) 10.58(7)       
      68.5(6)  75.3(6)  89.0(5)  
      V = 503(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:11 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:11 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: 310 peaks in the peak location table
310 peak locations are merged to 103 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 103 unindexed peaks to the CrysAlis peak table (103 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:11 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...
112 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 1726740491!
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: 112(sub) 112(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTTSOLUTION  1:   2 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTTSOLUTION  1:   3 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:   4 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  3:   5 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTTSOLUTION  1:   6 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:   7 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  3:   8 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:  10 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  3:  11 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTTSOLUTION  1:  12 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:  13 38(sub) 56(all), aP(44, 0)    7.71   10.49   13.31 103.11  90.19 109.64 pr:    983.57, r:     983.57
UM TTTSOLUTION  3:  14 37(sub) 54(all), aP(31, 0)    6.47   10.48   22.64  82.90  82.44  76.85 pr:   1476.16, r:    1476.16
UM TTTSOLUTION  4:  15 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  5:  16 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:  18 38(sub) 56(all), aP(44, 0)    7.71   10.49   13.31 103.11  90.19 109.64 pr:    983.57, r:     983.57
UM TTTSOLUTION  3:  19 37(sub) 54(all), aP(31, 0)    6.47   10.48   22.64  82.90  82.44  76.85 pr:   1476.16, r:    1476.16
UM TTTSOLUTION  4:  20 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  5:  21 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTTSOLUTION  1:  22 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:  23 38(sub) 56(all), aP(44, 0)    7.71   10.49   13.31 103.11  90.19 109.64 pr:    983.57, r:     983.57
UM TTTSOLUTION  3:  24 37(sub) 54(all), aP(31, 0)    6.47   10.48   22.64  82.90  82.44  76.85 pr:   1476.16, r:    1476.16
UM TTTSOLUTION  4:  25 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  5:  26 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:  28 38(sub) 56(all), aP(44, 0)    7.71   10.49   13.31 103.11  90.19 109.64 pr:    983.57, r:     983.57
UM TTTSOLUTION  3:  29 37(sub) 54(all), aP(31, 0)    6.47   10.48   22.64  82.90  82.44  76.85 pr:   1476.16, r:    1476.16
UM TTTSOLUTION  4:  30 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  5:  31 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
UM TTTSOLUTION  1:  32 52(sub) 62(all), aP(44, 0)    6.60    7.76   10.49 109.95 103.51  90.48 pr:    489.42, r:     489.42
UM TTTSOLUTION  2:  33 38(sub) 56(all), aP(44, 0)    7.71   10.49   13.31 103.11  90.19 109.64 pr:    983.57, r:     983.57
UM TTTSOLUTION  3:  34 37(sub) 54(all), aP(31, 0)    6.47   10.48   22.64  82.90  82.44  76.85 pr:   1476.16, r:    1476.16
UM TTTSOLUTION  4:  35 40(sub) 50(all), aP(31, 0)    6.33    9.99   10.47  73.63  77.28  85.32 pr:    619.51, r:     619.51
UM TTTSOLUTION  5:  36 42(sub) 38(all), aP(31, 0)    7.71   10.49   26.31  80.25  82.10  70.36 pr:   1967.14, r:    1967.14
Peak table: 112(sub) 112(all)
Best cell:    52 indexed, Niggli aP(44, 0):     6.60     7.76    10.49   109.95   103.51    90.48 prim:    489.42, red:     489.42
Make subset: 0.00001
Make T-vectors: 0.02208
Make unit cell: 0.09336
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 60 obs out of 112 (total:112,skipped:0) (53.57%)
   UB - matrix:
       0.001164    0.002466    0.002378   (  0.000025    0.000035    0.000010 )
      -0.002055   -0.001767    0.000963   (  0.000017    0.000024    0.000007 )
       0.003139   -0.001654    0.000577   (  0.000020    0.000027    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:
        6.58(5)   7.87(5) 10.53(6)       
      110.8(6)  104.2(6)  90.2(5)  
      V = 492(5) 
UB fit with 60 obs out of 112 (total:112,skipped:0) (53.57%)
   UB - matrix:
       0.001187    0.002494    0.002384   (  0.000022    0.000028    0.000008 )
      -0.002014   -0.001726    0.000975   (  0.000022    0.000027    0.000007 )
       0.003191   -0.001593    0.000592   (  0.000022    0.000028    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:
        6.58(5)   7.87(5) 10.53(6)       
      110.8(6)  104.2(6)  90.2(5)  
      V = 492(5) 
UB fit with 62 obs out of 112 (total:112,skipped:0) (55.36%)
   UB - matrix:
       0.001192    0.002501    0.002385   (  0.000021    0.000026    0.000007 )
      -0.001999   -0.001709    0.000979   (  0.000020    0.000026    0.000007 )
       0.003209   -0.001572    0.000597   (  0.000021    0.000027    0.000007 )
   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:
        6.57(4)   7.92(5) 10.55(6)       
      111.1(6)  104.4(5)  90.1(5)  
      V = 494(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 60 obs out of 112 (total:112,skipped:0) (53.57%)
   UB - matrix:
       0.001187    0.002494    0.002384   (  0.000022    0.000028    0.000008 )
      -0.002014   -0.001726    0.000975   (  0.000022    0.000027    0.000007 )
       0.003191   -0.001593    0.000592   (  0.000022    0.000028    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:
        6.58(5)   7.87(5) 10.53(6)       
      110.8(6)  104.2(6)  90.2(5)  
      V = 492(5) 
   UB - matrix:
       0.001192    0.002501    0.002385   (  0.000021    0.000026    0.000007 )
      -0.001999   -0.001709    0.000979   (  0.000020    0.000026    0.000007 )
       0.003209   -0.001572    0.000597   (  0.000021    0.000027    0.000007 )
   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 62 obs out of 112 (total:112,skipped:0) (55.36%)
    unit cell:
        6.57(4)   7.92(5) 10.55(6)       
      111.1(6)  104.4(5)  90.1(5)  
      V = 494(5) 
   UB - matrix:
       0.001183    0.002509    0.002386   (  0.000022    0.000030    0.000009 )
      -0.001962   -0.001684    0.000982   (  0.000017    0.000024    0.000007 )
       0.003256   -0.001525    0.000607   (  0.000019    0.000026    0.000008 )
   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 55 obs out of 103 (total:103,skipped:0) (53.40%)
    unit cell:
        6.55(4)   8.02(5) 10.59(6)       
      111.7(6)  104.8(5)  89.6(5)  
      V = 497(5) 
   UB - matrix:
       0.001158    0.002478    0.002379   (  0.000025    0.000034    0.000010 )
      -0.001951   -0.001671    0.000985   (  0.000017    0.000024    0.000007 )
       0.003244   -0.001540    0.000603   (  0.000019    0.000027    0.000008 )
   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 55 obs out of 103 (total:103,skipped:0) (53.40%)
    unit cell:
        6.58(4)   8.05(5) 10.58(7)       
      111.4(6)  104.7(6)  89.1(5)  
      V = 502(5) 
   UB - matrix:
       0.001158    0.002478    0.002379   (  0.000025    0.000034    0.000010 )
      -0.001951   -0.001671    0.000985   (  0.000017    0.000024    0.000007 )
       0.003244   -0.001540    0.000603   (  0.000019    0.000027    0.000008 )
   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 55 obs out of 103 (total:103,skipped:0) (53.40%)
    unit cell:
        6.58(4)   8.05(5) 10.58(7)       
      111.4(6)  104.7(6)  89.1(5)  
      V = 502(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:11 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:11 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: 316 peaks in the peak location table
316 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 12:08:11 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 64 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 1726740491!
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: 116(sub) 116(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTTSOLUTION  1:   2 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTTSOLUTION  1:   3 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTTSOLUTION  1:   4 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTTSOLUTION  1:   6 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   7 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTTSOLUTION  1:   8 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
UM TTTSOLUTION  1:  10 24(sub) 20(all), aP(31, 0)    8.06   15.60   58.63  87.63  87.51  75.36 pr:   7122.16, r:    7122.16
Peak table: 116(sub) 116(all)
Best cell:    24 indexed, Niggli aP(31, 0):     8.06    15.60    58.63    87.63    87.51    75.36 prim:   7122.16, red:    7122.16
Make subset: 0.00001
Make T-vectors: 0.01377
Make unit cell: 0.03706
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 14 obs out of 116 (total:116,skipped:0) (12.07%)
   UB - matrix:
      -0.001961    0.001335   -0.000184   (  0.000025    0.000034    0.000010 )
       0.001610    0.000980    0.000173   (  0.000017    0.000024    0.000007 )
       0.001984   -0.000155   -0.000346   (  0.000019    0.000027    0.000008 )
   M - matrix:
       0.000010   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.39(5) 15.63(7) 58.2(3)       
      86.1(4)  86.3(5)  74.0(5) 
      V = 7320(70) 
UB fit with 14 obs out of 116 (total:116,skipped:0) (12.07%)
   UB - matrix:
      -0.001964    0.001340   -0.000186   (  0.000011    0.000001    0.000001 )
       0.001508    0.000989    0.000161   (  0.000024    0.000003    0.000003 )
       0.001890   -0.000146   -0.000356   (  0.000025    0.000003    0.000003 )
   M - matrix:
       0.000010   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.39(5) 15.63(7) 58.2(3)       
      86.1(4)  86.3(5)  74.0(5) 
      V = 7320(70) 
UB fit with 20 obs out of 116 (total:116,skipped:0) (17.24%)
   UB - matrix:
      -0.001984    0.001342   -0.000189   (  0.000014    0.000002    0.000001 )
       0.001483    0.000992    0.000158   (  0.000023    0.000003    0.000002 )
       0.001888   -0.000145   -0.000355   (  0.000020    0.000002    0.000002 )
   M - matrix:
       0.000010   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.42(4) 15.67(7) 58.3(3)       
      85.5(4)  86.2(4)  73.5(4) 
      V = 7342(60) 
Primitive unit cell refinement
UB fit with 14 obs out of 116 (total:116,skipped:0) (12.07%)
   UB - matrix:
      -0.001964    0.001340   -0.000186   (  0.000011    0.000001    0.000001 )
       0.001508    0.000989    0.000161   (  0.000024    0.000003    0.000003 )
       0.001890   -0.000146   -0.000356   (  0.000025    0.000003    0.000003 )
   M - matrix:
       0.000010   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.39(5) 15.63(7) 58.2(3)       
      86.1(4)  86.3(5)  74.0(5) 
      V = 7320(70) 
   No constraint
   UB - matrix:
      -0.000577    0.001387    0.000186   (  0.000000    0.000009    0.000001 )
      -0.000576   -0.002083   -0.000161   (  0.000001    0.000021    0.000002 )
       0.000250   -0.001638    0.000355   (  0.000001    0.000023    0.000003 )
   M - matrix:
       0.000001   -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    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000577    0.001387    0.000186   (  0.000000    0.000009    0.000001 )
      -0.000576   -0.002083   -0.000161   (  0.000001    0.000021    0.000002 )
       0.000250   -0.001638    0.000355   (  0.000001    0.000023    0.000003 )
   M - matrix:
       0.000001    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    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 116 (total:116,skipped:0) (15.52%)
    unit cell:
      30.05(10)   8.39(4) 59.3(3)       
      90.6(4)   101.6(3)  89.6(3) 
      V = 14647(120) 
    unit cell:
      29.85(2)   8.55(14) 58.6(4)       
      90.0     101.7(2)   90.0    
      V = 14647(200) 
   UB - matrix:
      -0.000602    0.001060    0.000148   (  0.000000    0.000000    0.000000 )
      -0.000556   -0.001678   -0.000113   (  0.000000    0.000000    0.000000 )
       0.000271   -0.001346    0.000388   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000001   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 4 obs out of 105 (total:105,skipped:0) (3.81%)
    unit cell:
      29.7740    10.6213   60.5586         
      80.3749   102.1715   90.1593   
      V = 18446.4157   
   UB - matrix:
      -0.000599    0.001136    0.000156   (  0.000003    0.000102    0.000012 )
      -0.000570   -0.002077   -0.000156   (  0.000016    0.000536    0.000062 )
       0.000264   -0.001564    0.000365   (  0.000009    0.000292    0.000034 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000008   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 6 obs out of 105 (total:105,skipped:0) (5.71%)
    unit cell:
      30(2)   8.9(10) 61(4)       
      86(8) 105(6)    93(8) 
      V = 15603(2000) 
   UB - matrix:
      -0.000599    0.001200    0.000163   (  0.000002    0.000061    0.000007 )
      -0.000578   -0.002422   -0.000196   (  0.000007    0.000225    0.000025 )
       0.000262   -0.001717    0.000347   (  0.000004    0.000148    0.000017 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 105 (total:105,skipped:0) (6.67%)
    unit cell:
      30.1(8)   7.9(3) 61(2)       
      92(3)   106(3)   94(3) 
      V = 13758(900) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 5.7%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 12.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 3.4%
FINDCENTERHKLSHIFT INFO: indexation on full set 6.7%; starting indexation 5.7%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   No constraint
   UB - matrix:
      -0.000598    0.001201    0.000162   (  0.000002    0.000060    0.000006 )
      -0.000585   -0.002618   -0.000216   (  0.000004    0.000103    0.000011 )
       0.000259   -0.001826    0.000336   (  0.000003    0.000073    0.000008 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000598    0.001201    0.000162   (  0.000002    0.000060    0.000006 )
      -0.000585   -0.002618   -0.000216   (  0.000004    0.000103    0.000011 )
       0.000259   -0.001826    0.000336   (  0.000003    0.000073    0.000008 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009   -0.000000   (  0.000000    0.000005    0.000001 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000001    0.000000 )
UB fit with 11 obs out of 105 (total:105,skipped:0) (10.48%)
    unit cell:
      30.2(4)   7.42(15) 61(1)       
      94(2)   107(1)     95(1) 
      V = 13028(400) 
    unit cell:
      29(1)    8(2)   61(12)       
      84(20) 110(11) 100(12) 
      V = 13028(4000) 
   No constraint
   UB - matrix:
      -0.000598    0.001201    0.000162   (  0.000002    0.000060    0.000006 )
      -0.000585   -0.002618   -0.000216   (  0.000004    0.000103    0.000011 )
       0.000259   -0.001826    0.000336   (  0.000003    0.000073    0.000008 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000598    0.001201    0.000162   (  0.000002    0.000060    0.000006 )
      -0.000585   -0.002618   -0.000216   (  0.000004    0.000103    0.000011 )
       0.000259   -0.001826    0.000336   (  0.000003    0.000073    0.000008 )
   M - matrix:
       0.000001    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009   -0.000000   (  0.000000    0.000005    0.000001 )
       0.000000   -0.000000    0.000000   (  0.000000    0.000001    0.000000 )
UB fit with 11 obs out of 105 (total:105,skipped:0) (10.48%)
    unit cell:
      30.2(4)   7.42(15) 61(1)       
      94(2)   107(1)     95(1) 
      V = 13028(400) 
    unit cell:
      29(1)    8(2)   61(12)       
      84(20) 110(11) 100(12) 
      V = 13028(4000) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:12 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:12 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: 322 peaks in the peak location table
322 peak locations are merged to 109 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 109 unindexed peaks to the CrysAlis peak table (109 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:12 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 65 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 1726740492!
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: 128(sub) 128(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 128(sub) 128(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 20(sub) 16(all), aP(44, 0)    2.06    4.75    5.59 103.16  97.90  96.06 pr:     52.09, r:      52.09
Peak table: 128(sub) 128(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.06     4.75     5.59   103.16    97.90    96.06 prim:     52.09, red:      52.09
UM TTTSOLUTION  1:   2 20(sub) 16(all), aP(44, 0)    2.06    4.75    5.59 103.16  97.90  96.06 pr:     52.09, r:      52.09
Peak table: 128(sub) 128(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.06     4.75     5.59   103.16    97.90    96.06 prim:     52.09, red:      52.09
UM TTTSOLUTION  1:   3 20(sub) 16(all), aP(44, 0)    2.06    4.75    5.59 103.16  97.90  96.06 pr:     52.09, r:      52.09
Peak table: 128(sub) 128(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.06     4.75     5.59   103.16    97.90    96.06 prim:     52.09, red:      52.09
UM TTTSOLUTION  1:   4 20(sub) 16(all), aP(44, 0)    2.06    4.75    5.59 103.16  97.90  96.06 pr:     52.09, r:      52.09
Peak table: 128(sub) 128(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.06     4.75     5.59   103.16    97.90    96.06 prim:     52.09, red:      52.09
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   5 20(sub) 16(all), aP(44, 0)    2.06    4.75    5.59 103.16  97.90  96.06 pr:     52.09, r:      52.09
Peak table: 128(sub) 128(all)
Best cell:    20 indexed, Niggli aP(44, 0):     2.06     4.75     5.59   103.16    97.90    96.06 prim:     52.09, red:      52.09
UM TTTSOLUTION  1:   6 37(sub) 48(all), mI(41, 2)    6.59    7.93   18.98  89.31  93.88  90.30 pr:    494.99, r:     989.98
UM TTTSOLUTION  2:   7 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    37 indexed, Niggli mI(41, 2):     6.59     7.93    18.98    89.31    93.88    90.30 prim:    494.99, red:     989.98
UM TTTSOLUTION  1:   8 37(sub) 48(all), mI(41, 2)    6.59    7.93   18.98  89.31  93.88  90.30 pr:    494.99, r:     989.98
UM TTTSOLUTION  2:   9 30(sub) 30(all), aP(31, 0)    6.59    7.98   11.57  81.64  77.62  89.43 pr:    587.58, r:     587.58
UM TTTSOLUTION  3:  10 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    37 indexed, Niggli mI(41, 2):     6.59     7.93    18.98    89.31    93.88    90.30 prim:    494.99, red:     989.98
UM TTTSOLUTION  1:  11 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  12 29(sub) 38(all), aP(31, 0)    7.49   11.36   13.03  64.76  80.44  76.29 pr:    971.64, r:     971.64
UM TTTSOLUTION  3:  13 30(sub) 30(all), aP(31, 0)    6.59    7.98   11.57  81.64  77.62  89.43 pr:    587.58, r:     587.58
UM TTTSOLUTION  4:  14 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
UM TTTSOLUTION  1:  15 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  16 34(sub) 28(all), mP(35, 1)    7.87    6.55   20.95  90.58  94.88  89.77 pr:   1075.32, r:    1075.32
UM TTTSOLUTION  3:  17 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
UM TTTSOLUTION  1:  18 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  19 34(sub) 28(all), mP(35, 1)    7.87    6.55   20.95  90.58  94.88  89.77 pr:   1075.32, r:    1075.32
UM TTTSOLUTION  3:  20 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
UM TTTSOLUTION  1:  21 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  22 34(sub) 28(all), mP(35, 1)    7.87    6.55   20.95  90.58  94.88  89.77 pr:   1075.32, r:    1075.32
UM TTTSOLUTION  3:  23 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  25 34(sub) 28(all), mP(35, 1)    7.87    6.55   20.95  90.58  94.88  89.77 pr:   1075.32, r:    1075.32
UM TTTSOLUTION  3:  26 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
UM TTTSOLUTION  1:  27 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  28 34(sub) 28(all), mP(35, 1)    7.87    6.55   20.95  90.58  94.88  89.77 pr:   1075.32, r:    1075.32
UM TTTSOLUTION  3:  29 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  30 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  31 34(sub) 28(all), mP(35, 1)    7.87    6.55   20.95  90.58  94.88  89.77 pr:   1075.32, r:    1075.32
UM TTTSOLUTION  3:  32 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
UM TTTSOLUTION  1:  33 41(sub) 54(all), mI(41, 2)    6.60    7.93   19.04  89.04  94.15  90.41 pr:    496.60, r:     993.19
UM TTTSOLUTION  2:  34 34(sub) 28(all), mP(35, 1)    7.87    6.55   20.95  90.58  94.88  89.77 pr:   1075.32, r:    1075.32
UM TTTSOLUTION  3:  35 34(sub) 28(all), mP(35, 1)    7.90    6.59   20.88  90.01  95.57  90.35 pr:   1080.73, r:    1080.73
Peak table: 128(sub) 128(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.60     7.93    19.04    89.04    94.15    90.41 prim:    496.60, red:     993.19
Make subset: 0.00001
Make T-vectors: 0.03369
Make unit cell: 0.12441
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 128 (total:128,skipped:0) (50.00%)
   UB - matrix:
      -0.001177   -0.002501    0.002384   (  0.000002    0.000060    0.000006 )
       0.001973    0.001702    0.000980   (  0.000004    0.000103    0.000011 )
      -0.003206    0.001578    0.000591   (  0.000003    0.000073    0.000008 )
   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:
       6.60(4)  7.98(4) 10.55(5)       
      68.8(5)  75.4(5)  89.3(5)  
      V = 500(4) 
UB fit with 64 obs out of 128 (total:128,skipped:0) (50.00%)
   UB - matrix:
      -0.001177   -0.002481    0.002382   (  0.000016    0.000020    0.000006 )
       0.001971    0.001677    0.000986   (  0.000016    0.000020    0.000006 )
      -0.003209    0.001577    0.000597   (  0.000020    0.000025    0.000007 )
   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:
       6.60(4)  7.98(4) 10.55(5)       
      68.8(5)  75.4(5)  89.3(5)  
      V = 500(4) 
UB fit with 62 obs out of 128 (total:128,skipped:0) (48.44%)
   UB - matrix:
      -0.001184   -0.002489    0.002386   (  0.000015    0.000019    0.000006 )
       0.001965    0.001670    0.000989   (  0.000016    0.000020    0.000006 )
      -0.003216    0.001570    0.000600   (  0.000020    0.000025    0.000007 )
   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:
       6.60(4)  7.99(4) 10.55(5)       
      68.7(5)  75.2(4)  89.2(4)  
      V = 499(4) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 64 obs out of 128 (total:128,skipped:0) (50.00%)
   UB - matrix:
      -0.001177   -0.002481    0.002382   (  0.000016    0.000020    0.000006 )
       0.001971    0.001677    0.000986   (  0.000016    0.000020    0.000006 )
      -0.003209    0.001577    0.000597   (  0.000020    0.000025    0.000007 )
   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:
       6.60(4)  7.98(4) 10.55(5)       
      68.8(5)  75.4(5)  89.3(5)  
      V = 500(4) 
   No constraint
   UB - matrix:
      -0.000023   -0.001278   -0.001189   (  0.000010    0.000013    0.000002 )
      -0.002444    0.002134   -0.000496   (  0.000015    0.000019    0.000003 )
       0.002913    0.001867   -0.000298   (  0.000012    0.000016    0.000003 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000023   -0.001278   -0.001189   (  0.000010    0.000013    0.000002 )
      -0.002444    0.002134   -0.000496   (  0.000015    0.000019    0.000003 )
       0.002913    0.001867   -0.000298   (  0.000012    0.000016    0.000003 )
   M - matrix:
       0.000013    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 128 (total:128,skipped:0) (42.19%)
    unit cell:
       6.62(3)  8.07(3) 19.04(5)       
      88.6(3)  94.3(3)  91.3(3)  
      V = 1014(7) 
    unit cell:
       6.66(7)   9.0(3)   18.29(10)       
      77(2)    102.5(10) 106(2)     
      V = 1014(30) 
   No constraint
   UB - matrix:
      -0.000016   -0.001300   -0.001191   (  0.000011    0.000016    0.000003 )
      -0.002430    0.002137   -0.000496   (  0.000013    0.000018    0.000003 )
       0.002958    0.001828   -0.000303   (  0.000013    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:
      -0.000016   -0.001300   -0.001191   (  0.000011    0.000016    0.000003 )
      -0.002430    0.002137   -0.000496   (  0.000013    0.000018    0.000003 )
       0.002958    0.001828   -0.000303   (  0.000013    0.000019    0.000003 )
   M - matrix:
       0.000015    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    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 51 obs out of 109 (total:109,skipped:0) (46.79%)
    unit cell:
       6.57(3)  8.11(3) 18.98(6)       
      89.0(3)  93.7(3)  91.2(4)  
      V = 1009(7) 
    unit cell:
       6.48(8)  8.4(3) 18.67(12)       
      87(2)    94(1)   94(2)     
      V = 1009(30) 
   No constraint
   UB - matrix:
      -0.000011   -0.001306   -0.001191   (  0.000011    0.000016    0.000003 )
      -0.002429    0.002136   -0.000496   (  0.000013    0.000018    0.000003 )
       0.002959    0.001828   -0.000304   (  0.000012    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:
      -0.000011   -0.001306   -0.001191   (  0.000011    0.000016    0.000003 )
      -0.002429    0.002136   -0.000496   (  0.000013    0.000018    0.000003 )
       0.002959    0.001828   -0.000304   (  0.000012    0.000017    0.000003 )
   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 51 obs out of 109 (total:109,skipped:0) (46.79%)
    unit cell:
       6.57(3)  8.10(3) 18.97(6)       
      89.1(3)  93.6(3)  91.2(3)  
      V = 1007(7) 
    unit cell:
       6.49(8)  8.3(3) 18.79(12)       
      89(2)    93(1)   92(2)     
      V = 1007(30) 
   No constraint
   UB - matrix:
      -0.000011   -0.001306   -0.001191   (  0.000011    0.000016    0.000003 )
      -0.002429    0.002136   -0.000496   (  0.000013    0.000018    0.000003 )
       0.002959    0.001828   -0.000304   (  0.000012    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:
      -0.000011   -0.001306   -0.001191   (  0.000011    0.000016    0.000003 )
      -0.002429    0.002136   -0.000496   (  0.000013    0.000018    0.000003 )
       0.002959    0.001828   -0.000304   (  0.000012    0.000017    0.000003 )
   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 51 obs out of 109 (total:109,skipped:0) (46.79%)
    unit cell:
       6.57(3)  8.10(3) 18.97(6)       
      89.1(3)  93.6(3)  91.2(3)  
      V = 1007(7) 
    unit cell:
       6.49(8)  8.3(3) 18.79(12)       
      89(2)    93(1)   92(2)     
      V = 1007(30) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:12 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:12 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: 336 peaks in the peak location table
336 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 12:08:12 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...
140 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 1726740492!
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 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
Peak table: 140(sub) 140(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     8.03    18.85    89.65    93.19    90.05 prim:    495.30, red:     990.61
UM TTTSOLUTION  1:   2 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
Peak table: 140(sub) 140(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     8.03    18.85    89.65    93.19    90.05 prim:    495.30, red:     990.61
UM TTTSOLUTION  1:   3 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
Peak table: 140(sub) 140(all)
Best cell:    42 indexed, Niggli mI(41, 2):     6.56     8.03    18.85    89.65    93.19    90.05 prim:    495.30, red:     990.61
UM TTTSOLUTION  1:   4 50(sub) 48(all), aP(31, 0)    6.53   10.58   15.54  74.27  80.02  74.38 pr:    989.80, r:     989.80
UM TTTSOLUTION  2:   5 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
UM TTTSOLUTION  3:   6 36(sub) 44(all), aP(31, 0)    7.80   13.69   14.88  88.16  76.47  74.85 pr:   1488.99, r:    1488.99
UM TTTSOLUTION  4:   7 36(sub) 42(all), aP(44, 0)    7.80   13.70   20.19 101.19 100.02 105.35 pr:   1982.79, r:    1982.79
Peak table: 140(sub) 140(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.53    10.58    15.54    74.27    80.02    74.38 prim:    989.80, red:     989.80
UM TTTSOLUTION  1:   8 50(sub) 48(all), aP(31, 0)    6.53   10.58   15.54  74.27  80.02  74.38 pr:    989.80, r:     989.80
UM TTTSOLUTION  2:   9 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
UM TTTSOLUTION  3:  10 41(sub) 36(all), aP(31, 0)    7.81   13.70   14.81  87.72  75.95  74.72 pr:   1482.17, r:    1482.17
UM TTTSOLUTION  4:  11 35(sub) 32(all), mI(27, 2)   20.71    7.88   26.40  89.82 112.95  90.85 pr:   1982.03, r:    3964.07
Peak table: 140(sub) 140(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.53    10.58    15.54    74.27    80.02    74.38 prim:    989.80, red:     989.80
UM TTTSOLUTION  1:  12 50(sub) 48(all), aP(31, 0)    6.53   10.58   15.54  74.27  80.02  74.38 pr:    989.80, r:     989.80
UM TTTSOLUTION  2:  13 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
UM TTTSOLUTION  3:  14 41(sub) 36(all), aP(31, 0)    7.81   13.70   14.81  87.72  75.95  74.72 pr:   1482.17, r:    1482.17
UM TTTSOLUTION  4:  15 35(sub) 32(all), mI(27, 2)   20.71    7.88   26.40  89.82 112.95  90.85 pr:   1982.03, r:    3964.07
Peak table: 140(sub) 140(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.53    10.58    15.54    74.27    80.02    74.38 prim:    989.80, red:     989.80
UM TTTSOLUTION  1:  16 50(sub) 48(all), aP(31, 0)    6.53   10.58   15.54  74.27  80.02  74.38 pr:    989.80, r:     989.80
UM TTTSOLUTION  2:  17 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
UM TTTSOLUTION  3:  18 41(sub) 36(all), aP(31, 0)    7.81   13.70   14.81  87.72  75.95  74.72 pr:   1482.17, r:    1482.17
UM TTTSOLUTION  4:  19 35(sub) 32(all), mI(27, 2)   20.71    7.88   26.40  89.82 112.95  90.85 pr:   1982.03, r:    3964.07
Peak table: 140(sub) 140(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.53    10.58    15.54    74.27    80.02    74.38 prim:    989.80, red:     989.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  20 50(sub) 48(all), aP(31, 0)    6.53   10.58   15.54  74.27  80.02  74.38 pr:    989.80, r:     989.80
UM TTTSOLUTION  2:  21 42(sub) 44(all), mI(41, 2)    6.56    8.03   18.85  89.65  93.19  90.05 pr:    495.30, r:     990.61
UM TTTSOLUTION  3:  22 41(sub) 36(all), aP(31, 0)    7.81   13.70   14.81  87.72  75.95  74.72 pr:   1482.17, r:    1482.17
UM TTTSOLUTION  4:  23 35(sub) 32(all), mI(27, 2)   20.71    7.88   26.40  89.82 112.95  90.85 pr:   1982.03, r:    3964.07
Peak table: 140(sub) 140(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.53    10.58    15.54    74.27    80.02    74.38 prim:    989.80, red:     989.80
UM TTTSOLUTION  1:  24 50(sub) 48(all), aP(31, 0)    6.53   10.58   15.54  74.27  80.02  74.38 pr:    989.80, r:     989.80
Peak table: 140(sub) 140(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.53    10.58    15.54    74.27    80.02    74.38 prim:    989.80, red:     989.80
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
Peak table: 140(sub) 140(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  25 40(sub) 40(all), mI(41, 2)    6.61    8.07   18.98  89.39  92.70  89.08 pr:    505.20, r:    1010.41
Peak table: 140(sub) 140(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.61     8.07    18.98    89.39    92.70    89.08 prim:    505.20, red:    1010.41
UM TTTSOLUTION  1:  26 40(sub) 40(all), mI(41, 2)    6.61    8.07   18.98  89.39  92.70  89.08 pr:    505.20, r:    1010.41
Peak table: 140(sub) 140(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.61     8.07    18.98    89.39    92.70    89.08 prim:    505.20, red:    1010.41
UM TTTSOLUTION  1:  27 40(sub) 40(all), mI(41, 2)    6.61    8.07   18.98  89.39  92.70  89.08 pr:    505.20, r:    1010.41
Peak table: 140(sub) 140(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.61     8.07    18.98    89.39    92.70    89.08 prim:    505.20, red:    1010.41
UM TTTSOLUTION  1:  28 40(sub) 40(all), mI(41, 2)    6.61    8.07   18.98  89.39  92.70  89.08 pr:    505.20, r:    1010.41
Peak table: 140(sub) 140(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.61     8.07    18.98    89.39    92.70    89.08 prim:    505.20, red:    1010.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 40(sub) 40(all), mI(41, 2)    6.61    8.07   18.98  89.39  92.70  89.08 pr:    505.20, r:    1010.41
Peak table: 140(sub) 140(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.61     8.07    18.98    89.39    92.70    89.08 prim:    505.20, red:    1010.41
UM TTTSOLUTION  1:  30 40(sub) 40(all), mI(41, 2)    6.61    8.07   18.98  89.39  92.70  89.08 pr:    505.20, r:    1010.41
Peak table: 140(sub) 140(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.61     8.07    18.98    89.39    92.70    89.08 prim:    505.20, red:    1010.41
Make subset: 0.00001
Make T-vectors: 0.02601
Make unit cell: 0.12253
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 60 obs out of 140 (total:140,skipped:0) (42.86%)
   UB - matrix:
      -0.001228    0.000187   -0.002383   (  0.000011    0.000016    0.000003 )
       0.001917   -0.002609   -0.000982   (  0.000013    0.000018    0.000003 )
      -0.003249   -0.002122   -0.000612   (  0.000012    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:
        6.52(3)   7.99(4) 10.62(3)       
      112.2(4)  105.2(4)  89.6(4)  
      V = 491(4) 
UB fit with 60 obs out of 140 (total:140,skipped:0) (42.86%)
   UB - matrix:
      -0.001236    0.000156   -0.002396   (  0.000016    0.000014    0.000006 )
       0.001983   -0.002672   -0.000983   (  0.000020    0.000018    0.000007 )
      -0.003260   -0.002118   -0.000609   (  0.000020    0.000018    0.000007 )
   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:
        6.52(3)   7.99(4) 10.62(3)       
      112.2(4)  105.2(4)  89.6(4)  
      V = 491(4) 
UB fit with 70 obs out of 140 (total:140,skipped:0) (50.00%)
   UB - matrix:
      -0.001185    0.000110   -0.002384   (  0.000016    0.000015    0.000006 )
       0.001954   -0.002647   -0.000991   (  0.000015    0.000014    0.000006 )
      -0.003227   -0.002153   -0.000602   (  0.000017    0.000016    0.000007 )
   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:
        6.59(3)   8.04(3) 10.67(4)       
      112.9(4)  104.1(3)  90.8(3)  
      V = 502(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 60 obs out of 140 (total:140,skipped:0) (42.86%)
   UB - matrix:
      -0.001236    0.000156   -0.002396   (  0.000016    0.000014    0.000006 )
       0.001983   -0.002672   -0.000983   (  0.000020    0.000018    0.000007 )
      -0.003260   -0.002118   -0.000609   (  0.000020    0.000018    0.000007 )
   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:
        6.52(3)   7.99(4) 10.62(3)       
      112.2(4)  105.2(4)  89.6(4)  
      V = 491(4) 
   No constraint
   UB - matrix:
       0.000042   -0.001358   -0.001198   (  0.000010    0.000013    0.000002 )
      -0.002506    0.002225   -0.000488   (  0.000016    0.000021    0.000003 )
       0.002949    0.001823   -0.000302   (  0.000014    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:
       0.000042   -0.001358   -0.001198   (  0.000010    0.000013    0.000002 )
      -0.002506    0.002225   -0.000488   (  0.000016    0.000021    0.000003 )
       0.002949    0.001823   -0.000302   (  0.000014    0.000018    0.000003 )
   M - matrix:
       0.000013    0.000001    0.000001   (  0.000000    0.000001    0.000000 )
       0.000001    0.000008   -0.000000   (  0.000001    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 140 (total:140,skipped:0) (30.00%)
    unit cell:
       6.50(3)  7.89(3) 18.92(5)       
      89.9(3)  93.1(3)  88.8(4)  
      V = 969(7) 
    unit cell:
       6.55(11)  8.3(4) 18.44(13)       
      82(2)     99(1)   99(3)     
      V = 969(40) 
   No constraint
   UB - matrix:
       0.000009   -0.001333   -0.001195   (  0.000012    0.000017    0.000003 )
      -0.002456    0.002177   -0.000491   (  0.000013    0.000018    0.000003 )
       0.002962    0.001822   -0.000304   (  0.000013    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:
       0.000009   -0.001333   -0.001195   (  0.000012    0.000017    0.000003 )
      -0.002456    0.002177   -0.000491   (  0.000013    0.000018    0.000003 )
       0.002962    0.001822   -0.000304   (  0.000013    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 53 obs out of 115 (total:115,skipped:0) (46.09%)
    unit cell:
       6.53(3)  8.00(3) 18.94(6)       
      89.6(3)  93.3(3)  90.2(3)  
      V = 989(7) 
    unit cell:
       6.52(3)  8.04(10) 18.89(4)       
      90.0     92.8(3)   90.0     
      V = 989(13) 
   No constraint
   UB - matrix:
       0.000009   -0.001334   -0.001195   (  0.000011    0.000016    0.000003 )
      -0.002457    0.002176   -0.000491   (  0.000012    0.000018    0.000003 )
       0.002962    0.001823   -0.000304   (  0.000013    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:
       0.000009   -0.001334   -0.001195   (  0.000011    0.000016    0.000003 )
      -0.002457    0.002176   -0.000491   (  0.000012    0.000018    0.000003 )
       0.002962    0.001823   -0.000304   (  0.000013    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 53 obs out of 115 (total:115,skipped:0) (46.09%)
    unit cell:
       6.53(3)  8.00(3) 18.94(6)       
      89.6(3)  93.3(3)  90.2(3)  
      V = 989(7) 
    unit cell:
       6.52(3)  8.04(10) 18.90(4)       
      90.0     92.8(3)   90.0     
      V = 989(13) 
   No constraint
   UB - matrix:
       0.000009   -0.001334   -0.001195   (  0.000011    0.000016    0.000003 )
      -0.002457    0.002176   -0.000491   (  0.000012    0.000018    0.000003 )
       0.002962    0.001823   -0.000304   (  0.000013    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:
       0.000009   -0.001334   -0.001195   (  0.000011    0.000016    0.000003 )
      -0.002457    0.002176   -0.000491   (  0.000012    0.000018    0.000003 )
       0.002962    0.001823   -0.000304   (  0.000013    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 53 obs out of 115 (total:115,skipped:0) (46.09%)
    unit cell:
       6.53(3)  8.00(3) 18.94(6)       
      89.6(3)  93.3(3)  90.2(3)  
      V = 989(7) 
    unit cell:
       6.52(3)  8.04(10) 18.90(4)       
      90.0     92.8(3)   90.0     
      V = 989(13) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:13 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:13 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 118 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 118 unindexed peaks to the CrysAlis peak table (118 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:13 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 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 1726740493!
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: 136(sub) 136(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
Peak table: 136(sub) 136(all)
Best cell:    24 indexed, Niggli mI(27, 2):     6.40     3.30     5.92    90.27   102.47    89.90 prim:     61.01, red:     122.01
UM TTTSOLUTION  1:   2 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  2:   3 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  3:   4 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    24 indexed, Niggli mI(27, 2):     6.40     3.30     5.92    90.27   102.47    89.90 prim:     61.01, red:     122.01
UM TTTSOLUTION  1:   5 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  2:   6 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  3:   7 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    24 indexed, Niggli mI(27, 2):     6.40     3.30     5.92    90.27   102.47    89.90 prim:     61.01, red:     122.01
UM TTTSOLUTION  1:   8 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  2:   9 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  3:  10 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    24 indexed, Niggli mI(27, 2):     6.40     3.30     5.92    90.27   102.47    89.90 prim:     61.01, red:     122.01
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  12 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  13 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  14 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
UM TTTSOLUTION  1:  15 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  16 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  17 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  18 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
UM TTTSOLUTION  1:  19 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  20 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  21 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  22 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
UM TTTSOLUTION  1:  23 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  24 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  25 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  26 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  28 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  29 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  30 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
UM TTTSOLUTION  1:  31 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  32 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  33 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  34 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  36 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  37 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  38 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
UM TTTSOLUTION  1:  39 20(sub) 26(all), aP(31, 0)    2.92    3.56    4.86  81.23  82.66  68.68 pr:     46.43, r:      46.43
UM TTTSOLUTION  2:  40 24(sub) 26(all), mI(27, 2)    6.40    3.30    5.92  90.27 102.47  89.90 pr:     61.01, r:     122.01
UM TTTSOLUTION  3:  41 20(sub) 26(all), aP(44, 0)    3.03    4.85   22.29  93.22  90.14  99.40 pr:    322.82, r:     322.82
UM TTTSOLUTION  4:  42 18(sub) 16(all), aP(44, 0)   17.20   27.36   33.87 100.03  92.78  90.40 pr:  15675.00, r:   15675.00
Peak table: 136(sub) 136(all)
Best cell:    20 indexed, Niggli aP(31, 0):     2.92     3.56     4.86    81.23    82.66    68.68 prim:     46.43, red:      46.43
Make subset: 0.00001
Make T-vectors: 0.02351
Make unit cell: 0.12472
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 10 obs out of 136 (total:136,skipped:0) (7.35%)
   UB - matrix:
       0.003634    0.005165    0.000659   (  0.000011    0.000016    0.000003 )
      -0.008505    0.005162    0.000615   (  0.000012    0.000018    0.000003 )
      -0.000188   -0.002162    0.005162   (  0.000013    0.000019    0.000003 )
   M - matrix:
       0.000070    0.000013   -0.000016   (  0.000004    0.000001    0.000002 )
       0.000013    0.000046   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000016   -0.000004    0.000028   (  0.000002    0.000000    0.000000 )
    unit cell:
       3.26(5)  3.78(5)   5.06(7)       
      87(2)    70(2)    101(1)    
      V = 57(1) 
UB fit with 10 obs out of 136 (total:136,skipped:0) (7.35%)
   UB - matrix:
       0.006131    0.004775    0.000503   (  0.000223    0.000034    0.000013 )
      -0.004793    0.004565    0.000485   (  0.000059    0.000009    0.000004 )
      -0.003105   -0.001690    0.005251   (  0.000390    0.000060    0.000023 )
   M - matrix:
       0.000070    0.000013   -0.000016   (  0.000004    0.000001    0.000002 )
       0.000013    0.000046   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000016   -0.000004    0.000028   (  0.000002    0.000000    0.000000 )
    unit cell:
       3.26(5)  3.78(5)   5.06(7)       
      87(2)    70(2)    101(1)    
      V = 57(1) 
UB fit with 26 obs out of 136 (total:136,skipped:0) (19.12%)
   UB - matrix:
       0.006131    0.004775    0.000503   (  0.000223    0.000034    0.000013 )
      -0.004793    0.004565    0.000485   (  0.000059    0.000009    0.000004 )
      -0.003105   -0.001690    0.005251   (  0.000390    0.000060    0.000023 )
   M - matrix:
       0.000063    0.000015   -0.000015   (  0.000003    0.000001    0.000001 )
       0.000015    0.000046   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000015   -0.000004    0.000028   (  0.000001    0.000000    0.000000 )
    unit cell:
       3.49(6)  3.86(6)   5.06(3)       
      88.5(9)  70(1)    105(1)    
      V = 62(2) 
Primitive unit cell refinement
UB fit with 10 obs out of 136 (total:136,skipped:0) (7.35%)
   UB - matrix:
       0.006131    0.004775    0.000503   (  0.000223    0.000034    0.000013 )
      -0.004793    0.004565    0.000485   (  0.000059    0.000009    0.000004 )
      -0.003105   -0.001690    0.005251   (  0.000390    0.000060    0.000023 )
   M - matrix:
       0.000070    0.000013   -0.000016   (  0.000004    0.000001    0.000002 )
       0.000013    0.000046   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000016   -0.000004    0.000028   (  0.000002    0.000000    0.000000 )
    unit cell:
       3.26(5)  3.78(5)   5.06(7)       
      87(2)    70(2)    101(1)    
      V = 57(1) 
   UB - matrix:
       0.006520   -0.004794   -0.000521   (  0.000216    0.000023    0.000020 )
      -0.003775   -0.004476   -0.000452   (  0.000142    0.000015    0.000013 )
       0.002186    0.001697   -0.005258   (  0.000115    0.000012    0.000011 )
   M - matrix:
       0.000062   -0.000011   -0.000013   (  0.000003    0.000001    0.000001 )
      -0.000011    0.000046   -0.000004   (  0.000001    0.000000    0.000000 )
      -0.000013   -0.000004    0.000028   (  0.000001    0.000000    0.000000 )
UB fit with 26 obs out of 136 (total:136,skipped:0) (19.12%)
    unit cell:
       3.49(6)  3.86(6)  5.09(3)       
      78.4(9)  69.4(10) 75(1)    
      V = 62(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 29 obs out of 118 (total:118,skipped:0) (24.58%)
    unit cell:
       3.49(6)  3.86(6)  5.09(3)       
      78.4(9)  69.4(10) 75(1)    
      V = 62(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 29 obs out of 118 (total:118,skipped:0) (24.58%)
    unit cell:
       3.49(6)  3.86(6)  5.09(3)       
      78.4(9)  69.4(10) 75(1)    
      V = 62(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 29 obs out of 118 (total:118,skipped:0) (24.58%)
    unit cell:
       3.49(6)  3.86(6)  5.09(3)       
      78.4(9)  69.4(10) 75(1)    
      V = 62(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:13 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:13 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: 350 peaks in the peak location table
350 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 12:08:13 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...
146 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 1726740494!
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: 146(sub) 146(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 40(sub) 52(all), mI(41, 2)    6.57    8.10   18.95  89.22  93.53  90.78 pr:    503.24, r:    1006.48
UM TTTSOLUTION  2:   2 38(sub) 36(all), aP(31, 0)    4.80    6.45   21.60  82.51  84.94  85.44 pr:    659.02, r:     659.02
UM TTTSOLUTION  3:   3 38(sub) 34(all), mC(27, 2)   20.00    6.46   16.80  89.38 113.19  89.40 pr:    997.74, r:    1995.48
UM TTTSOLUTION  4:   4 38(sub) 34(all), aP(31, 0)    6.28    6.59    7.75  68.81  67.73  62.66 pr:    256.95, r:     256.95
UM TTTSOLUTION  5:   5 30(sub) 30(all), aP(44, 0)    4.31    5.98    7.63 109.11  96.71 102.97 pr:    177.13, r:     177.13
Peak table: 146(sub) 146(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.57     8.10    18.95    89.22    93.53    90.78 prim:    503.24, red:    1006.48
UM TTTSOLUTION  1:   6 40(sub) 52(all), mI(41, 2)    6.57    8.10   18.95  89.22  93.53  90.78 pr:    503.24, r:    1006.48
UM TTTSOLUTION  2:   7 38(sub) 36(all), aP(31, 0)    4.80    6.45   21.60  82.51  84.94  85.44 pr:    659.02, r:     659.02
UM TTTSOLUTION  3:   8 38(sub) 34(all), mC(27, 2)   20.00    6.46   16.80  89.38 113.19  89.40 pr:    997.74, r:    1995.48
UM TTTSOLUTION  4:   9 38(sub) 34(all), aP(31, 0)    6.28    6.59    7.75  68.81  67.73  62.66 pr:    256.95, r:     256.95
UM TTTSOLUTION  5:  10 30(sub) 30(all), aP(44, 0)    4.31    5.98    7.63 109.11  96.71 102.97 pr:    177.13, r:     177.13
Peak table: 146(sub) 146(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.57     8.10    18.95    89.22    93.53    90.78 prim:    503.24, red:    1006.48
UM TTTSOLUTION  1:  11 40(sub) 52(all), mI(41, 2)    6.57    8.10   18.95  89.22  93.53  90.78 pr:    503.24, r:    1006.48
UM TTTSOLUTION  2:  12 38(sub) 36(all), aP(31, 0)    4.80    6.45   21.60  82.51  84.94  85.44 pr:    659.02, r:     659.02
UM TTTSOLUTION  3:  13 38(sub) 34(all), mC(27, 2)   20.00    6.46   16.80  89.38 113.19  89.40 pr:    997.74, r:    1995.48
UM TTTSOLUTION  4:  14 38(sub) 34(all), aP(31, 0)    6.28    6.59    7.75  68.81  67.73  62.66 pr:    256.95, r:     256.95
UM TTTSOLUTION  5:  15 30(sub) 30(all), aP(44, 0)    4.31    5.98    7.63 109.11  96.71 102.97 pr:    177.13, r:     177.13
Peak table: 146(sub) 146(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.57     8.10    18.95    89.22    93.53    90.78 prim:    503.24, red:    1006.48
UM TTTSOLUTION  1:  16 40(sub) 52(all), mI(41, 2)    6.57    8.10   18.95  89.22  93.53  90.78 pr:    503.24, r:    1006.48
UM TTTSOLUTION  2:  17 38(sub) 36(all), aP(31, 0)    4.80    6.45   21.60  82.51  84.94  85.44 pr:    659.02, r:     659.02
UM TTTSOLUTION  3:  18 38(sub) 34(all), mC(27, 2)   20.00    6.46   16.80  89.38 113.19  89.40 pr:    997.74, r:    1995.48
UM TTTSOLUTION  4:  19 38(sub) 34(all), aP(31, 0)    6.28    6.59    7.75  68.81  67.73  62.66 pr:    256.95, r:     256.95
UM TTTSOLUTION  5:  20 30(sub) 30(all), aP(44, 0)    4.31    5.98    7.63 109.11  96.71 102.97 pr:    177.13, r:     177.13
Peak table: 146(sub) 146(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.57     8.10    18.95    89.22    93.53    90.78 prim:    503.24, red:    1006.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  21 45(sub) 46(all), mI(41, 2)    6.60    7.97   18.98  89.34  93.84  90.57 pr:    497.81, r:     995.62
UM TTTSOLUTION  2:  22 38(sub) 36(all), aP(31, 0)    4.80    6.45   21.60  82.51  84.94  85.44 pr:    659.02, r:     659.02
UM TTTSOLUTION  3:  23 38(sub) 34(all), mC(27, 2)   20.00    6.46   16.80  89.38 113.19  89.40 pr:    997.74, r:    1995.48
UM TTTSOLUTION  4:  24 38(sub) 34(all), aP(31, 0)    6.28    6.59    7.75  68.81  67.73  62.66 pr:    256.95, r:     256.95
Peak table: 146(sub) 146(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.60     7.97    18.98    89.34    93.84    90.57 prim:    497.81, red:     995.62
UM TTTSOLUTION  1:  25 45(sub) 46(all), mI(41, 2)    6.60    7.97   18.98  89.34  93.84  90.57 pr:    497.81, r:     995.62
UM TTTSOLUTION  2:  26 38(sub) 36(all), aP(31, 0)    4.80    6.45   21.60  82.51  84.94  85.44 pr:    659.02, r:     659.02
UM TTTSOLUTION  3:  27 38(sub) 34(all), mC(27, 2)   20.00    6.46   16.80  89.38 113.19  89.40 pr:    997.74, r:    1995.48
UM TTTSOLUTION  4:  28 38(sub) 34(all), aP(31, 0)    6.28    6.59    7.75  68.81  67.73  62.66 pr:    256.95, r:     256.95
Peak table: 146(sub) 146(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.60     7.97    18.98    89.34    93.84    90.57 prim:    497.81, red:     995.62
UM TTTSOLUTION  1:  29 45(sub) 46(all), mI(41, 2)    6.60    7.97   18.98  89.34  93.84  90.57 pr:    497.81, r:     995.62
UM TTTSOLUTION  2:  30 36(sub) 46(all), aP(44, 0)    7.92   14.74   22.37  99.77  91.30 104.51 pr:   2486.99, r:    2486.99
UM TTTSOLUTION  3:  31 38(sub) 36(all), aP(31, 0)    4.80    6.45   21.60  82.51  84.94  85.44 pr:    659.02, r:     659.02
UM TTTSOLUTION  4:  32 38(sub) 34(all), mC(27, 2)   20.00    6.46   16.80  89.38 113.19  89.40 pr:    997.74, r:    1995.48
UM TTTSOLUTION  5:  33 38(sub) 34(all), aP(31, 0)    6.28    6.59    7.75  68.81  67.73  62.66 pr:    256.95, r:     256.95
Peak table: 146(sub) 146(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.60     7.97    18.98    89.34    93.84    90.57 prim:    497.81, red:     995.62
Peak table: 146(sub) 146(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  34 24(sub) 32(all), aP(44, 0)    3.43    4.09    9.52  97.66  98.16 105.05 pr:    125.69, r:     125.69
UM TTTSOLUTION  2:  35 24(sub) 28(all), aP(44, 0)   28.84   66.03   94.19 101.96  96.21  97.06 pr: 172462.66, r:  172462.66
UM TTTSOLUTION  3:  36 23(sub) 24(all), aP(44, 0)    7.37    8.99   70.33  90.72  92.35  95.89 pr:   4628.78, r:    4628.78
UM TTTSOLUTION  4:  37 22(sub) 22(all), aP(44, 0)   14.08   24.33   64.57  91.21  90.25  92.44 pr:  22090.61, r:   22090.61
Peak table: 146(sub) 146(all)
Best cell:    24 indexed, Niggli aP(44, 0):     3.43     4.09     9.52    97.66    98.16   105.05 prim:    125.69, red:     125.69
UM TTTSOLUTION  1:  38 35(sub) 32(all), aP(44, 0)   10.62   16.01   21.20  97.46  98.35  98.38 pr:   3485.79, r:    3485.79
UM TTTSOLUTION  2:  39 26(sub) 26(all), mP(34, 1)    7.52   62.66   11.25  90.54  96.19  90.34 pr:   5267.77, r:    5267.77
UM TTTSOLUTION  3:  40 25(sub) 26(all), aP(44, 0)   33.58   42.34   52.92  91.70  93.08  97.67 pr:  74427.39, r:   74427.39
UM TTTSOLUTION  4:  41 30(sub) 24(all), aP(44, 0)    9.47   10.59   12.02 104.82  95.50  95.07 pr:   1152.35, r:    1152.35
Peak table: 146(sub) 146(all)
Best cell:    35 indexed, Niggli aP(44, 0):    10.62    16.01    21.20    97.46    98.35    98.38 prim:   3485.79, red:    3485.79
UM TTTSOLUTION  1:  42 41(sub) 34(all), aP(31, 0)   10.60   16.11   18.90  74.52  77.02  81.25 pr:   3017.45, r:    3017.45
UM TTTSOLUTION  2:  43 35(sub) 32(all), aP(44, 0)   10.62   16.01   21.20  97.46  98.35  98.38 pr:   3485.79, r:    3485.79
UM TTTSOLUTION  3:  44 30(sub) 30(all), aP(31, 0)    7.24   10.00   18.83  76.78  78.98  79.39 pr:   1288.83, r:    1288.83
UM TTTSOLUTION  4:  45 30(sub) 24(all), aP(44, 0)    9.47   10.59   12.02 104.82  95.50  95.07 pr:   1152.35, r:    1152.35
Peak table: 146(sub) 146(all)
Best cell:    41 indexed, Niggli aP(31, 0):    10.60    16.11    18.90    74.52    77.02    81.25 prim:   3017.45, red:    3017.45
UM TTTSOLUTION  1:  46 41(sub) 34(all), aP(31, 0)   10.60   16.11   18.90  74.52  77.02  81.25 pr:   3017.45, r:    3017.45
UM TTTSOLUTION  2:  47 35(sub) 32(all), aP(44, 0)   10.62   16.01   21.20  97.46  98.35  98.38 pr:   3485.79, r:    3485.79
UM TTTSOLUTION  3:  48 30(sub) 30(all), aP(31, 0)    7.24   10.00   18.83  76.78  78.98  79.39 pr:   1288.83, r:    1288.83
UM TTTSOLUTION  4:  49 30(sub) 24(all), aP(44, 0)    9.47   10.59   12.02 104.82  95.50  95.07 pr:   1152.35, r:    1152.35
Peak table: 146(sub) 146(all)
Best cell:    41 indexed, Niggli aP(31, 0):    10.60    16.11    18.90    74.52    77.02    81.25 prim:   3017.45, red:    3017.45
UM TTTSOLUTION  1:  50 41(sub) 34(all), aP(31, 0)   10.60   16.11   18.90  74.52  77.02  81.25 pr:   3017.45, r:    3017.45
UM TTTSOLUTION  2:  51 35(sub) 32(all), aP(44, 0)   10.62   16.01   21.20  97.46  98.35  98.38 pr:   3485.79, r:    3485.79
UM TTTSOLUTION  3:  52 30(sub) 30(all), aP(31, 0)    7.24   10.00   18.83  76.78  78.98  79.39 pr:   1288.83, r:    1288.83
UM TTTSOLUTION  4:  53 30(sub) 24(all), aP(44, 0)    9.47   10.59   12.02 104.82  95.50  95.07 pr:   1152.35, r:    1152.35
Peak table: 146(sub) 146(all)
Best cell:    41 indexed, Niggli aP(31, 0):    10.60    16.11    18.90    74.52    77.02    81.25 prim:   3017.45, red:    3017.45
UM TTTSOLUTION  1:  54 41(sub) 34(all), aP(31, 0)   10.60   16.11   18.90  74.52  77.02  81.25 pr:   3017.45, r:    3017.45
UM TTTSOLUTION  2:  55 35(sub) 32(all), aP(44, 0)   10.62   16.01   21.20  97.46  98.35  98.38 pr:   3485.79, r:    3485.79
UM TTTSOLUTION  3:  56 30(sub) 30(all), aP(31, 0)    7.24   10.00   18.83  76.78  78.98  79.39 pr:   1288.83, r:    1288.83
UM TTTSOLUTION  4:  57 30(sub) 24(all), aP(44, 0)    9.47   10.59   12.02 104.82  95.50  95.07 pr:   1152.35, r:    1152.35
Peak table: 146(sub) 146(all)
Best cell:    41 indexed, Niggli aP(31, 0):    10.60    16.11    18.90    74.52    77.02    81.25 prim:   3017.45, red:    3017.45
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  58 41(sub) 68(all), aP(44, 0)    6.98    7.85    9.88 106.62 103.92  95.75 pr:    494.76, r:     494.76
UM TTTSOLUTION  2:  59 47(sub) 38(all), aP(44, 0)    7.83   14.89   18.79 102.66 101.28 104.10 pr:   2000.80, r:    2000.80
UM TTTSOLUTION  3:  60 41(sub) 34(all), aP(31, 0)   10.60   16.11   18.90  74.52  77.02  81.25 pr:   3017.45, r:    3017.45
UM TTTSOLUTION  4:  61 35(sub) 32(all), aP(44, 0)   10.62   16.01   21.20  97.46  98.35  98.38 pr:   3485.79, r:    3485.79
Peak table: 146(sub) 146(all)
Best cell:    41 indexed, Niggli aP(44, 0):     6.98     7.85     9.88   106.62   103.92    95.75 prim:    494.76, red:     494.76
UM TTTSOLUTION  1:  62 41(sub) 68(all), aP(44, 0)    6.98    7.85    9.88 106.62 103.92  95.75 pr:    494.76, r:     494.76
UM TTTSOLUTION  2:  63 44(sub) 40(all), mI(27, 2)   26.36    7.96   19.65  90.30 105.78  90.20 pr:   1984.19, r:    3968.38
UM TTTSOLUTION  3:  64 41(sub) 34(all), aP(31, 0)   10.60   16.11   18.90  74.52  77.02  81.25 pr:   3017.45, r:    3017.45
UM TTTSOLUTION  4:  65 36(sub) 32(all), aP(31, 0)    3.83    7.22    9.54  77.12  85.25  85.85 pr:    256.12, r:     256.12
UM TTTSOLUTION  5:  66 35(sub) 32(all), aP(44, 0)   10.62   16.01   21.20  97.46  98.35  98.38 pr:   3485.79, r:    3485.79
Peak table: 146(sub) 146(all)
Best cell:    41 indexed, Niggli aP(44, 0):     6.98     7.85     9.88   106.62   103.92    95.75 prim:    494.76, red:     494.76
UM TTTSOLUTION  1:  67 68(sub) 68(all), aP(31, 0)    6.57    8.29   10.61  67.83  74.55  88.57 pr:    514.06, r:     514.06
UM TTTSOLUTION  2:  68 52(sub) 52(all), aP(31, 0)    6.50   10.54   15.97  74.51  79.99  73.52 pr:   1004.44, r:    1004.44
Peak table: 146(sub) 146(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.57     8.29    10.61    67.83    74.55    88.57 prim:    514.06, red:     514.06
UM TTTSOLUTION  1:  69 68(sub) 68(all), aP(31, 0)    6.57    8.29   10.61  67.83  74.55  88.57 pr:    514.06, r:     514.06
UM TTTSOLUTION  2:  70 52(sub) 52(all), aP(31, 0)    6.50   10.54   15.97  74.51  79.99  73.52 pr:   1004.44, r:    1004.44
UM TTTSOLUTION  3:  71 50(sub) 44(all), mC(27, 2)   20.45    8.04   19.74  89.56 112.34  90.68 pr:   1500.77, r:    3001.54
Peak table: 146(sub) 146(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.57     8.29    10.61    67.83    74.55    88.57 prim:    514.06, red:     514.06
UM TTTSOLUTION  1:  72 68(sub) 68(all), aP(31, 0)    6.57    8.29   10.61  67.83  74.55  88.57 pr:    514.06, r:     514.06
UM TTTSOLUTION  2:  73 50(sub) 44(all), mC(27, 2)   20.45    8.04   19.74  89.56 112.34  90.68 pr:   1500.77, r:    3001.54
Peak table: 146(sub) 146(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.57     8.29    10.61    67.83    74.55    88.57 prim:    514.06, red:     514.06
UM TTTSOLUTION  1:  74 68(sub) 68(all), aP(31, 0)    6.57    8.29   10.61  67.83  74.55  88.57 pr:    514.06, r:     514.06
UM TTTSOLUTION  2:  75 50(sub) 44(all), mC(27, 2)   20.45    8.04   19.74  89.56 112.34  90.68 pr:   1500.77, r:    3001.54
Peak table: 146(sub) 146(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.57     8.29    10.61    67.83    74.55    88.57 prim:    514.06, red:     514.06
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  76 50(sub) 44(all), mC(27, 2)   20.45    8.04   19.74  89.56 112.34  90.68 pr:   1500.77, r:    3001.54
Peak table: 146(sub) 146(all)
Best cell:    50 indexed, Niggli mC(27, 2):    20.45     8.04    19.74    89.56   112.34    90.68 prim:   1500.77, red:    3001.54
UM TTTSOLUTION  1:  77 50(sub) 44(all), mC(27, 2)   20.45    8.04   19.74  89.56 112.34  90.68 pr:   1500.77, r:    3001.54
Peak table: 146(sub) 146(all)
Best cell:    50 indexed, Niggli mC(27, 2):    20.45     8.04    19.74    89.56   112.34    90.68 prim:   1500.77, red:    3001.54
UM TTTSOLUTION  1:  78 50(sub) 44(all), mC(27, 2)   20.45    8.04   19.74  89.56 112.34  90.68 pr:   1500.77, r:    3001.54
Peak table: 146(sub) 146(all)
Best cell:    50 indexed, Niggli mC(27, 2):    20.45     8.04    19.74    89.56   112.34    90.68 prim:   1500.77, red:    3001.54
UM TTTSOLUTION  1:  79 50(sub) 44(all), mC(27, 2)   20.45    8.04   19.74  89.56 112.34  90.68 pr:   1500.77, r:    3001.54
Peak table: 146(sub) 146(all)
Best cell:    50 indexed, Niggli mC(27, 2):    20.45     8.04    19.74    89.56   112.34    90.68 prim:   1500.77, red:    3001.54
Make subset: 0.00001
Make T-vectors: 0.07160
Make unit cell: 0.27638
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 60 obs out of 146 (total:146,skipped:0) (41.10%)
   UB - matrix:
       0.002122    0.001989   -0.000398   (  0.000216    0.000023    0.000020 )
      -0.002644    0.000011   -0.000979   (  0.000142    0.000015    0.000013 )
      -0.000642    0.001485    0.000879   (  0.000115    0.000012    0.000011 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.04(4)  10.93(5)  18.88(8)       
      93.4(3)  102.0(4)  110.3(4)  
      V = 1506(11) 
UB fit with 60 obs out of 146 (total:146,skipped:0) (41.10%)
   UB - matrix:
       0.002093    0.001985   -0.000400   (  0.000017    0.000007    0.000002 )
      -0.002633    0.000012   -0.000981   (  0.000020    0.000008    0.000003 )
      -0.000681    0.001476    0.000874   (  0.000022    0.000009    0.000003 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.04(4)  10.93(5)  18.88(8)       
      93.4(3)  102.0(4)  110.3(4)  
      V = 1506(11) 
UB fit with 60 obs out of 146 (total:146,skipped:0) (41.10%)
   UB - matrix:
       0.002088    0.001987   -0.000400   (  0.000017    0.000007    0.000002 )
      -0.002632    0.000013   -0.000981   (  0.000019    0.000008    0.000003 )
      -0.000683    0.001479    0.000874   (  0.000021    0.000008    0.000003 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.04(4)  10.91(4)  18.88(8)       
      93.4(3)  102.0(4)  110.2(4)  
      V = 1505(11) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 60 obs out of 146 (total:146,skipped:0) (41.10%)
   UB - matrix:
       0.002093    0.001985   -0.000400   (  0.000017    0.000007    0.000002 )
      -0.002633    0.000012   -0.000981   (  0.000020    0.000008    0.000003 )
      -0.000681    0.001476    0.000874   (  0.000022    0.000009    0.000003 )
   M - matrix:
       0.000012    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.04(4)  10.93(5)  18.88(8)       
      93.4(3)  102.0(4)  110.3(4)  
      V = 1506(11) 
   No constraint
   UB - matrix:
      -0.001191    0.001304   -0.000399   (  0.000001    0.000007    0.000001 )
      -0.000499   -0.002125   -0.000976   (  0.000003    0.000016    0.000003 )
      -0.000299   -0.001832    0.000878   (  0.000003    0.000013    0.000003 )
   M - matrix:
       0.000002    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:
      -0.001191    0.001304   -0.000399   (  0.000001    0.000007    0.000001 )
      -0.000499   -0.002125   -0.000976   (  0.000003    0.000016    0.000003 )
      -0.000299   -0.001832    0.000878   (  0.000003    0.000013    0.000003 )
   M - matrix:
       0.000002    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 )
UB fit with 44 obs out of 146 (total:146,skipped:0) (30.14%)
    unit cell:
      20.52(4)   8.11(3) 19.82(7)       
      88.9(3)  112.6(2)  91.1(2)  
      V = 3046(16) 
    unit cell:
      20.52(5)   8.08(7) 19.80(6)       
      90.0     111.9(3)  90.0     
      V = 3046(30) 
   No constraint
   UB - matrix:
      -0.001195    0.001334   -0.000394   (  0.000002    0.000014    0.000003 )
      -0.000491   -0.002185   -0.000983   (  0.000002    0.000014    0.000002 )
      -0.000304   -0.001815    0.000887   (  0.000003    0.000017    0.000003 )
   M - matrix:
       0.000002    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:
      -0.001195    0.001334   -0.000394   (  0.000002    0.000014    0.000003 )
      -0.000491   -0.002185   -0.000983   (  0.000002    0.000014    0.000002 )
      -0.000304   -0.001815    0.000887   (  0.000003    0.000017    0.000003 )
   M - matrix:
       0.000002    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 )
UB fit with 50 obs out of 121 (total:121,skipped:0) (41.32%)
    unit cell:
      20.38(6)   8.00(3) 19.59(7)       
      90.0(3)  111.9(3)  90.4(2)  
      V = 2963(17) 
    unit cell:
      20.38(6)   7.97(10) 19.66(6)       
      90.0     111.9(4)   90.0     
      V = 2963(30) 
   No constraint
   UB - matrix:
      -0.001196    0.001339   -0.000393   (  0.000003    0.000015    0.000003 )
      -0.000490   -0.002192   -0.000985   (  0.000002    0.000013    0.000002 )
      -0.000305   -0.001811    0.000888   (  0.000003    0.000017    0.000003 )
   M - matrix:
       0.000002    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:
      -0.001196    0.001339   -0.000393   (  0.000003    0.000015    0.000003 )
      -0.000490   -0.002192   -0.000985   (  0.000002    0.000013    0.000002 )
      -0.000305   -0.001811    0.000888   (  0.000003    0.000017    0.000003 )
   M - matrix:
       0.000002    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 )
UB fit with 51 obs out of 121 (total:121,skipped:0) (42.15%)
    unit cell:
      20.35(6)   7.99(3) 19.54(7)       
      90.2(3)  111.8(3)  90.2(2)  
      V = 2949(16) 
    unit cell:
      20.23(6)   8.04(10) 19.49(6)       
      90.0     111.5(4)   90.0     
      V = 2949(30) 
   No constraint
   UB - matrix:
      -0.001196    0.001340   -0.000393   (  0.000003    0.000015    0.000003 )
      -0.000490   -0.002191   -0.000985   (  0.000002    0.000013    0.000002 )
      -0.000305   -0.001814    0.000889   (  0.000003    0.000017    0.000003 )
   M - matrix:
       0.000002    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:
      -0.001196    0.001340   -0.000393   (  0.000003    0.000015    0.000003 )
      -0.000490   -0.002191   -0.000985   (  0.000002    0.000013    0.000002 )
      -0.000305   -0.001814    0.000889   (  0.000003    0.000017    0.000003 )
   M - matrix:
       0.000002    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 )
UB fit with 51 obs out of 121 (total:121,skipped:0) (42.15%)
    unit cell:
      20.35(6)   7.98(3) 19.54(7)       
      90.1(3)  111.8(3)  90.3(2)  
      V = 2948(16) 
    unit cell:
      20.23(6)   8.03(10) 19.49(6)       
      90.0     111.5(4)   90.0     
      V = 2948(30) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:14 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:14 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: 364 peaks in the peak location table
364 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 12:08:14 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 74 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 1726740494!
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 16(sub) 20(all), mI(20, 2)   43.40   60.98   84.17  90.65  93.33  90.09 pr: 111188.06, r:  222376.12
UM TTTSOLUTION  2:   2 16(sub) 16(all), aP(44, 0)   32.50   39.02   61.67  93.43  93.57 106.08 pr:  74768.06, r:   74768.06
UM TTTSOLUTION  3:   3 14(sub) 14(all), aP(44, 0)    5.09    6.61   12.00 101.82  99.78  94.02 pr:    387.40, r:     387.40
Peak table: 152(sub) 152(all)
Best cell:    16 indexed, Niggli mI(20, 2):    43.40    60.98    84.17    90.65    93.33    90.09 prim: 111188.06, red:  222376.12
Peak table: 152(sub) 152(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   4 22(sub) 28(all), aP(31, 0)    6.68    8.72   12.06  76.37  74.97  85.26 pr:    659.31, r:     659.31
UM TTTSOLUTION  2:   5 23(sub) 20(all), aP(31, 0)    6.64   21.90   22.72  69.43  88.00  85.19 pr:   3085.30, r:    3085.30
Peak table: 152(sub) 152(all)
Best cell:    22 indexed, Niggli aP(31, 0):     6.68     8.72    12.06    76.37    74.97    85.26 prim:    659.31, red:     659.31
UM TTTSOLUTION  1:   6 35(sub) 58(all), aP(44, 0)    6.70    7.35   10.31 104.59  99.49  91.55 pr:    483.68, r:     483.68
UM TTTSOLUTION  2:   7 35(sub) 38(all), aP(31, 0)    6.51    6.57    6.59  63.17  71.98  61.39 pr:    219.32, r:     219.32
UM TTTSOLUTION  3:   8 35(sub) 38(all), aP(31, 0)    6.56    7.70   12.30  76.22  75.10  88.94 pr:    582.65, r:     582.65
UM TTTSOLUTION  4:   9 26(sub) 36(all), aP(31, 0)    6.65    6.89    8.18  71.54  81.63  61.96 pr:    313.83, r:     313.83
UM TTTSOLUTION  5:  10 25(sub) 30(all), aP(31, 0)    7.25   15.80   21.14  71.42  80.67  79.55 pr:   2244.43, r:    2244.43
Peak table: 152(sub) 152(all)
Best cell:    35 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   104.59    99.49    91.55 prim:    483.68, red:     483.68
UM TTTSOLUTION  1:  11 35(sub) 58(all), aP(44, 0)    6.70    7.35   10.31 104.59  99.49  91.55 pr:    483.68, r:     483.68
UM TTTSOLUTION  2:  12 35(sub) 38(all), aP(31, 0)    6.51    6.57    6.59  63.17  71.98  61.39 pr:    219.32, r:     219.32
UM TTTSOLUTION  3:  13 35(sub) 38(all), aP(31, 0)    6.56    7.70   12.30  76.22  75.10  88.94 pr:    582.65, r:     582.65
UM TTTSOLUTION  4:  14 26(sub) 36(all), aP(31, 0)    6.65    6.89    8.18  71.54  81.63  61.96 pr:    313.83, r:     313.83
UM TTTSOLUTION  5:  15 26(sub) 34(all), aP(31, 0)    3.86    5.94    6.04  80.11  79.44  83.52 pr:    133.73, r:     133.73
UM TTTSOLUTION  6:  16 25(sub) 30(all), aP(31, 0)    7.25   15.80   21.14  71.42  80.67  79.55 pr:   2244.43, r:    2244.43
Peak table: 152(sub) 152(all)
Best cell:    35 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   104.59    99.49    91.55 prim:    483.68, red:     483.68
UM TTTSOLUTION  1:  17 46(sub) 76(all), aP(44, 0)    6.58    8.13   10.41 111.00 105.72  91.02 pr:    496.60, r:     496.60
UM TTTSOLUTION  2:  18 35(sub) 38(all), aP(31, 0)    6.56    7.70   12.30  76.22  75.10  88.94 pr:    582.65, r:     582.65
UM TTTSOLUTION  3:  19 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
Peak table: 152(sub) 152(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.58     8.13    10.41   111.00   105.72    91.02 prim:    496.60, red:     496.60
UM TTTSOLUTION  1:  20 46(sub) 76(all), aP(44, 0)    6.58    8.13   10.41 111.00 105.72  91.02 pr:    496.60, r:     496.60
UM TTTSOLUTION  2:  21 35(sub) 38(all), aP(31, 0)    6.56    7.70   12.30  76.22  75.10  88.94 pr:    582.65, r:     582.65
UM TTTSOLUTION  3:  22 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
Peak table: 152(sub) 152(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.58     8.13    10.41   111.00   105.72    91.02 prim:    496.60, red:     496.60
UM TTTSOLUTION  1:  23 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  24 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  25 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  26 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTTSOLUTION  1:  27 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  28 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  29 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  30 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTTSOLUTION  1:  31 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  32 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  33 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  34 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTTSOLUTION  1:  35 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  36 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  37 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  38 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  39 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  40 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  41 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  42 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTTSOLUTION  1:  43 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  44 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  45 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  46 42(sub) 40(all), aP(31, 0)    5.81    6.56    8.36  88.43  78.62  75.95 pr:    302.43, r:     302.43
UM TTTSOLUTION  5:  47 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
UM TTTSOLUTION  6:  48 40(sub) 32(all), aP(31, 0)    6.03    6.61   15.94  85.09  80.00  75.21 pr:    603.69, r:     603.69
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  50 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  51 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  52 42(sub) 40(all), aP(31, 0)    5.81    6.56    8.36  88.43  78.62  75.95 pr:    302.43, r:     302.43
UM TTTSOLUTION  5:  53 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
UM TTTSOLUTION  6:  54 40(sub) 32(all), aP(31, 0)    6.03    6.61   15.94  85.09  80.00  75.21 pr:    603.69, r:     603.69
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTTSOLUTION  1:  55 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  56 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  57 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  58 42(sub) 40(all), aP(31, 0)    5.81    6.56    8.36  88.43  78.62  75.95 pr:    302.43, r:     302.43
UM TTTSOLUTION  5:  59 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
UM TTTSOLUTION  6:  60 40(sub) 32(all), aP(31, 0)    6.03    6.61   15.94  85.09  80.00  75.21 pr:    603.69, r:     603.69
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  62 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  63 43(sub) 44(all), aP(31, 0)    6.62   15.89   20.32  67.45  86.69  88.89 pr:   1969.61, r:    1969.61
UM TTTSOLUTION  4:  64 42(sub) 40(all), aP(31, 0)    5.81    6.56    8.36  88.43  78.62  75.95 pr:    302.43, r:     302.43
UM TTTSOLUTION  5:  65 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
UM TTTSOLUTION  6:  66 40(sub) 32(all), aP(31, 0)    6.03    6.61   15.94  85.09  80.00  75.21 pr:    603.69, r:     603.69
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
UM TTTSOLUTION  1:  67 45(sub) 58(all), mP(33, 1)    6.55    7.98   18.83  89.88  93.08  90.14 pr:    982.54, r:     982.54
UM TTTSOLUTION  2:  68 46(sub) 48(all), mI(41, 2)    6.59    7.98   18.92  89.69  93.43  89.42 pr:    496.68, r:     993.36
UM TTTSOLUTION  3:  69 42(sub) 40(all), aP(31, 0)    5.81    6.56    8.36  88.43  78.62  75.95 pr:    302.43, r:     302.43
UM TTTSOLUTION  4:  70 41(sub) 34(all), aP(31, 0)    6.57    6.63    6.79  61.93  78.64  65.61 pr:    237.82, r:     237.82
UM TTTSOLUTION  5:  71 40(sub) 32(all), aP(31, 0)    6.03    6.61   15.94  85.09  80.00  75.21 pr:    603.69, r:     603.69
Peak table: 152(sub) 152(all)
Best cell:    45 indexed, Niggli mP(33, 1):     6.55     7.98    18.83    89.88    93.08    90.14 prim:    982.54, red:     982.54
Make subset: 0.00001
Make T-vectors: 0.03737
Make unit cell: 0.22518
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 52 obs out of 152 (total:152,skipped:0) (34.21%)
   UB - matrix:
       0.000027    0.001355    0.001201   (  0.000003    0.000015    0.000003 )
      -0.002449   -0.002175    0.000495   (  0.000002    0.000013    0.000002 )
       0.002955   -0.001824    0.000306   (  0.000003    0.000017    0.000003 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -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:
       6.63(3)  8.08(3) 18.89(4)       
      89.1(2)  86.3(3)  88.4(3)  
      V = 1009(6) 
UB fit with 52 obs out of 152 (total:152,skipped:0) (34.21%)
   UB - matrix:
       0.000010    0.001315    0.001195   (  0.000008    0.000010    0.000002 )
      -0.002420   -0.002113    0.000503   (  0.000013    0.000017    0.000004 )
       0.002926   -0.001860    0.000302   (  0.000012    0.000015    0.000003 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -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:
       6.63(3)  8.08(3) 18.89(4)       
      89.1(2)  86.3(3)  88.4(3)  
      V = 1009(6) 
UB fit with 58 obs out of 152 (total:152,skipped:0) (38.16%)
   UB - matrix:
       0.000003    0.001307    0.001194   (  0.000007    0.000010    0.000002 )
      -0.002422   -0.002107    0.000502   (  0.000013    0.000017    0.000004 )
       0.002935   -0.001847    0.000304   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -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:
       6.61(3)  8.12(3) 18.90(4)       
      89.1(2)  86.4(2)  88.4(3)  
      V = 1012(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 52 obs out of 152 (total:152,skipped:0) (34.21%)
   UB - matrix:
       0.000010    0.001315    0.001195   (  0.000008    0.000010    0.000002 )
      -0.002420   -0.002113    0.000503   (  0.000013    0.000017    0.000004 )
       0.002926   -0.001860    0.000302   (  0.000012    0.000015    0.000003 )
   M - matrix:
       0.000014   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -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:
       6.63(3)  8.08(3) 18.89(4)       
      89.1(2)  86.3(3)  88.4(3)  
      V = 1009(6) 
   No constraint
   UB - matrix:
      -0.000010   -0.001315    0.001195   (  0.000008    0.000010    0.000002 )
       0.002420    0.002113    0.000503   (  0.000013    0.000017    0.000004 )
      -0.002926    0.001860    0.000302   (  0.000012    0.000015    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000010   -0.001315    0.001195   (  0.000008    0.000010    0.000002 )
       0.002420    0.002113    0.000503   (  0.000013    0.000017    0.000004 )
      -0.002926    0.001860    0.000302   (  0.000012    0.000015    0.000003 )
   M - matrix:
       0.000013   -0.000002    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000001   (  0.000000    0.000001    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 152 (total:152,skipped:0) (38.16%)
    unit cell:
       6.63(3)  8.08(3) 18.89(4)       
      90.9(2)  93.7(3)  88.4(3)  
      V = 1009(6) 
    unit cell:
        6.52(10)   9.3(4) 17.98(17)       
      102(2)     101(1)   74(3)     
      V = 1009(40) 
   No constraint
   UB - matrix:
       0.000005   -0.001309    0.001192   (  0.000011    0.000015    0.000003 )
       0.002420    0.002125    0.000498   (  0.000014    0.000020    0.000004 )
      -0.002941    0.001853    0.000300   (  0.000012    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:
       0.000005   -0.001309    0.001192   (  0.000011    0.000015    0.000003 )
       0.002420    0.002125    0.000498   (  0.000014    0.000020    0.000004 )
      -0.002941    0.001853    0.000300   (  0.000012    0.000017    0.000003 )
   M - matrix:
       0.000014   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    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 60 obs out of 127 (total:127,skipped:0) (47.24%)
    unit cell:
       6.61(3)  8.08(3) 18.97(6)       
      90.8(3)  93.7(3)  88.4(4)  
      V = 1010(7) 
    unit cell:
       6.50(8)  8.4(3) 18.61(12)       
      93(2)    95(1)   86(2)     
      V = 1010(40) 
   No constraint
   UB - matrix:
      -0.000001   -0.001320    0.001193   (  0.000010    0.000015    0.000003 )
       0.002419    0.002122    0.000498   (  0.000013    0.000019    0.000004 )
      -0.002938    0.001859    0.000300   (  0.000012    0.000017    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000001   -0.001320    0.001193   (  0.000010    0.000015    0.000003 )
       0.002419    0.002122    0.000498   (  0.000013    0.000019    0.000004 )
      -0.002938    0.001859    0.000300   (  0.000012    0.000017    0.000003 )
   M - matrix:
       0.000014   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 60 obs out of 127 (total:127,skipped:0) (47.24%)
    unit cell:
       6.61(3)  8.06(3) 18.95(6)       
      90.6(3)  93.7(3)  88.4(3)  
      V = 1007(7) 
    unit cell:
       6.49(8)  8.4(3) 18.55(12)       
      94(2)    95(1)   85(2)     
      V = 1007(40) 
   No constraint
   UB - matrix:
      -0.000001   -0.001320    0.001193   (  0.000010    0.000015    0.000003 )
       0.002419    0.002122    0.000498   (  0.000013    0.000019    0.000004 )
      -0.002938    0.001859    0.000300   (  0.000012    0.000017    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000001   -0.001320    0.001193   (  0.000010    0.000015    0.000003 )
       0.002419    0.002122    0.000498   (  0.000013    0.000019    0.000004 )
      -0.002938    0.001859    0.000300   (  0.000012    0.000017    0.000003 )
   M - matrix:
       0.000014   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 60 obs out of 127 (total:127,skipped:0) (47.24%)
    unit cell:
       6.61(3)  8.06(3) 18.95(6)       
      90.6(3)  93.7(3)  88.4(3)  
      V = 1007(7) 
    unit cell:
       6.49(8)  8.4(3) 18.55(12)       
      94(2)    95(1)   85(2)     
      V = 1007(40) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:15 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:15 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: 369 peaks in the peak location table
369 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 12:08:15 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 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 1726740495!
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 40(sub) 68(all), aP(44, 0)    6.54    7.85   10.50 110.06 104.09  90.67 pr:    488.50, r:     488.50
UM TTTSOLUTION  2:   2 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  3:   3 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.54     7.85    10.50   110.06   104.09    90.67 prim:    488.50, red:     488.50
UM TTTSOLUTION  1:   4 40(sub) 68(all), aP(44, 0)    6.54    7.85   10.50 110.06 104.09  90.67 pr:    488.50, r:     488.50
UM TTTSOLUTION  2:   5 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  3:   6 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.54     7.85    10.50   110.06   104.09    90.67 prim:    488.50, red:     488.50
UM TTTSOLUTION  1:   7 40(sub) 68(all), aP(44, 0)    6.54    7.85   10.50 110.06 104.09  90.67 pr:    488.50, r:     488.50
UM TTTSOLUTION  2:   8 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  3:   9 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(44, 0):     6.54     7.85    10.50   110.06   104.09    90.67 prim:    488.50, red:     488.50
UM TTTSOLUTION  1:  10 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  11 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  12 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTTSOLUTION  1:  13 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  14 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  15 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTTSOLUTION  1:  16 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  17 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  18 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTTSOLUTION  1:  19 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  20 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  21 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  23 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  24 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTTSOLUTION  1:  25 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  26 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  27 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  29 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  30 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTTSOLUTION  1:  31 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  32 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  33 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  35 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  36 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
UM TTTSOLUTION  1:  37 40(sub) 42(all), aP(31, 0)    5.70    6.56    8.26  88.68  80.41  76.73 pr:    296.50, r:     296.50
UM TTTSOLUTION  2:  38 42(sub) 38(all), mI(41, 2)    6.59    8.09   18.75  89.18  92.90  89.05 pr:    499.38, r:     998.75
UM TTTSOLUTION  3:  39 32(sub) 34(all), aP(31, 0)    6.20    6.41    7.23  64.50  69.62  77.57 pr:    242.19, r:     242.19
Peak table: 148(sub) 148(all)
Best cell:    40 indexed, Niggli aP(31, 0):     5.70     6.56     8.26    88.68    80.41    76.73 prim:    296.50, red:     296.50
Make subset: 0.00001
Make T-vectors: 0.02370
Make unit cell: 0.17139
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 148 (total:148,skipped:0) (27.03%)
   UB - matrix:
       0.004087   -0.000610    0.000912   (  0.000010    0.000015    0.000003 )
       0.001767   -0.002678   -0.002260   (  0.000013    0.000019    0.000004 )
       0.001101    0.002813   -0.001886   (  0.000012    0.000017    0.000003 )
   M - matrix:
       0.000022   -0.000004   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000015   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.57(5)  6.63(4)  8.26(6)       
      87.6(6)  82.0(7)  76.5(7)  
      V = 294(4) 
UB fit with 40 obs out of 148 (total:148,skipped:0) (27.03%)
   UB - matrix:
       0.004171   -0.000574    0.000988   (  0.000033    0.000025    0.000036 )
       0.001816   -0.002645   -0.002190   (  0.000031    0.000023    0.000034 )
       0.001082    0.002795   -0.001909   (  0.000019    0.000015    0.000022 )
   M - matrix:
       0.000022   -0.000004   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000015   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.57(5)  6.63(4)  8.26(6)       
      87.6(6)  82.0(7)  76.5(7)  
      V = 294(4) 
UB fit with 42 obs out of 148 (total:148,skipped:0) (28.38%)
   UB - matrix:
       0.004205   -0.000552    0.001014   (  0.000033    0.000026    0.000039 )
       0.001824   -0.002640   -0.002184   (  0.000028    0.000022    0.000033 )
       0.001087    0.002798   -0.001905   (  0.000018    0.000014    0.000021 )
   M - matrix:
       0.000022   -0.000004   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000015   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.51(5)  6.63(4)  8.24(6)       
      87.7(6)  82.6(7)  76.9(7)  
      V = 291(4) 
Primitive unit cell refinement
UB fit with 40 obs out of 148 (total:148,skipped:0) (27.03%)
   UB - matrix:
       0.004171   -0.000574    0.000988   (  0.000033    0.000025    0.000036 )
       0.001816   -0.002645   -0.002190   (  0.000031    0.000023    0.000034 )
       0.001082    0.002795   -0.001909   (  0.000019    0.000015    0.000022 )
   M - matrix:
       0.000022   -0.000004   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000015   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000009   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.57(5)  6.63(4)  8.26(6)       
      87.6(6)  82.0(7)  76.5(7)  
      V = 294(4) 
   UB - matrix:
       0.004205   -0.000552    0.001014   (  0.000033    0.000026    0.000039 )
       0.001824   -0.002640   -0.002184   (  0.000028    0.000022    0.000033 )
       0.001087    0.002798   -0.001905   (  0.000018    0.000014    0.000021 )
   M - matrix:
       0.000022   -0.000004   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000015   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000009   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 148 (total:148,skipped:0) (29.73%)
    unit cell:
       5.51(5)  6.63(4)  8.24(6)       
      87.7(6)  82.6(7)  76.9(7)  
      V = 291(4) 
   UB - matrix:
       0.004194   -0.000554    0.000957   (  0.000074    0.000055    0.000098 )
       0.001753   -0.002655   -0.002286   (  0.000058    0.000043    0.000077 )
       0.001028    0.002773   -0.001991   (  0.000037    0.000028    0.000050 )
   M - matrix:
       0.000022   -0.000004   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000015    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 33 obs out of 128 (total:128,skipped:0) (25.78%)
    unit cell:
       5.59(11)  6.65(9)  7.98(13)       
      88(1)     82(2)    77(2)     
      V = 286(8) 
   UB - matrix:
       0.004161   -0.000580    0.000868   (  0.000076    0.000053    0.000097 )
       0.001722   -0.002682   -0.002351   (  0.000055    0.000038    0.000070 )
       0.001043    0.002783   -0.001979   (  0.000034    0.000024    0.000044 )
   M - matrix:
       0.000021   -0.000004   -0.000003   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000015    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 128 (total:128,skipped:0) (26.56%)
    unit cell:
       5.66(11)  6.60(8)  7.98(13)       
      89(1)     80(2)    77(1)     
      V = 286(8) 
   UB - matrix:
       0.004182   -0.000566    0.000873   (  0.000077    0.000054    0.000100 )
       0.001731   -0.002676   -0.002349   (  0.000054    0.000038    0.000070 )
       0.001044    0.002784   -0.001979   (  0.000033    0.000023    0.000043 )
   M - matrix:
       0.000022   -0.000004   -0.000002   (  0.000001    0.000000    0.000000 )
      -0.000004    0.000015    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000000    0.000010   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 128 (total:128,skipped:0) (28.12%)
    unit cell:
       5.62(12)  6.60(8)  7.97(13)       
      89(1)     80(2)    77(1)     
      V = 284(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:15 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:15 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: 382 peaks in the peak location table
382 peak locations are merged to 132 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 132 unindexed peaks to the CrysAlis peak table (132 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:15 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...
150 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 1726740495!
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 23(sub) 22(all), aP(44, 0)   24.82   27.76   37.52  94.39  97.72  91.10 pr:  25525.91, r:   25525.91
Peak table: 150(sub) 150(all)
Best cell:    23 indexed, Niggli aP(44, 0):    24.82    27.76    37.52    94.39    97.72    91.10 prim:  25525.91, red:   25525.91
UM TTTSOLUTION  1:   2 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    32 indexed, Niggli aP(44, 0):    10.67    18.10    37.18    96.51    94.81    91.07 prim:   7103.43, red:    7103.43
UM TTTSOLUTION  1:   3 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    32 indexed, Niggli aP(44, 0):    10.67    18.10    37.18    96.51    94.81    91.07 prim:   7103.43, red:    7103.43
UM TTTSOLUTION  1:   4 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
UM TTTSOLUTION  2:   5 23(sub) 24(all), aP(31, 0)    7.96   20.01   24.82  85.83  84.71  80.14 pr:   3871.02, r:    3871.02
UM TTTSOLUTION  3:   6 25(sub) 22(all), aP(31, 0)   24.87   28.13   65.01  88.38  87.29  89.46 pr:  45398.10, r:   45398.10
Peak table: 150(sub) 150(all)
Best cell:    32 indexed, Niggli aP(44, 0):    10.67    18.10    37.18    96.51    94.81    91.07 prim:   7103.43, red:    7103.43
UM TTTSOLUTION  1:   7 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  2:   8 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
UM TTTSOLUTION  3:   9 31(sub) 26(all), aP(44, 0)    8.09   10.46   11.97  92.02 102.37 110.25 pr:    921.86, r:     921.86
Peak table: 150(sub) 150(all)
Best cell:    38 indexed, Niggli mC(39, 2):    19.57     8.03    19.74    89.83   105.95    89.37 prim:   1491.24, red:    2982.48
UM TTTSOLUTION  1:  10 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  11 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  12 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTTSOLUTION  1:  13 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  14 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  15 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTTSOLUTION  1:  16 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  17 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  18 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTTSOLUTION  1:  19 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  20 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  21 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  23 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  24 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTTSOLUTION  1:  25 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  26 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  27 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  29 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  30 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTTSOLUTION  1:  31 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  32 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  33 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  35 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  36 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
UM TTTSOLUTION  1:  37 46(sub) 72(all), aP(44, 0)    6.61    8.10   10.48 111.08 105.13  91.25 pr:    500.94, r:     500.94
UM TTTSOLUTION  2:  38 38(sub) 42(all), mC(39, 2)   19.57    8.03   19.74  89.83 105.95  89.37 pr:   1491.24, r:    2982.48
UM TTTSOLUTION  3:  39 32(sub) 34(all), aP(44, 0)   10.67   18.10   37.18  96.51  94.81  91.07 pr:   7103.43, r:    7103.43
Peak table: 150(sub) 150(all)
Best cell:    46 indexed, Niggli aP(44, 0):     6.61     8.10    10.48   111.08   105.13    91.25 prim:    500.94, red:     500.94
Make subset: 0.00001
Make T-vectors: 0.02266
Make unit cell: 0.16181
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 150 (total:150,skipped:0) (48.00%)
   UB - matrix:
      -0.001243    0.000207   -0.002409   (  0.000077    0.000054    0.000100 )
       0.001901   -0.002587   -0.001007   (  0.000054    0.000038    0.000070 )
      -0.003255   -0.002114   -0.000611   (  0.000033    0.000023    0.000043 )
   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:
        6.61(3)   8.05(3) 10.65(3)       
      112.6(3)  104.1(3)  91.2(3)  
      V = 503(3) 
UB fit with 72 obs out of 150 (total:150,skipped:0) (48.00%)
   UB - matrix:
      -0.001192    0.000118   -0.002386   (  0.000012    0.000012    0.000005 )
       0.001941   -0.002629   -0.000994   (  0.000013    0.000012    0.000006 )
      -0.003226   -0.002158   -0.000602   (  0.000015    0.000014    0.000007 )
   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:
        6.61(3)   8.05(3) 10.65(3)       
      112.6(3)  104.1(3)  91.2(3)  
      V = 503(3) 
UB fit with 72 obs out of 150 (total:150,skipped:0) (48.00%)
   UB - matrix:
      -0.001192    0.000118   -0.002386   (  0.000012    0.000012    0.000005 )
       0.001941   -0.002629   -0.000994   (  0.000013    0.000012    0.000006 )
      -0.003226   -0.002158   -0.000602   (  0.000015    0.000014    0.000007 )
   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:
        6.61(3)   8.05(3) 10.65(3)       
      112.6(3)  104.1(3)  91.2(3)  
      V = 503(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 72 obs out of 150 (total:150,skipped:0) (48.00%)
   UB - matrix:
      -0.001192    0.000118   -0.002386   (  0.000012    0.000012    0.000005 )
       0.001941   -0.002629   -0.000994   (  0.000013    0.000012    0.000006 )
      -0.003226   -0.002158   -0.000602   (  0.000015    0.000014    0.000007 )
   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:
        6.61(3)   8.05(3) 10.65(3)       
      112.6(3)  104.1(3)  91.2(3)  
      V = 503(3) 
   UB - matrix:
      -0.001197   -0.002510    0.002388   (  0.000012    0.000015    0.000005 )
       0.001938    0.001630    0.000996   (  0.000013    0.000016    0.000005 )
      -0.003229    0.001551    0.000603   (  0.000015    0.000019    0.000006 )
   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 68 obs out of 150 (total:150,skipped:0) (45.33%)
    unit cell:
       6.61(3)  8.07(3) 10.60(4)       
      67.9(4)  74.8(4)  88.8(4)  
      V = 503(4) 
   UB - matrix:
      -0.001179   -0.002504    0.002385   (  0.000020    0.000028    0.000009 )
       0.001936    0.001650    0.000990   (  0.000015    0.000022    0.000007 )
      -0.003238    0.001553    0.000601   (  0.000016    0.000022    0.000007 )
   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 68 obs out of 132 (total:132,skipped:0) (51.52%)
    unit cell:
       6.60(4)  8.04(4) 10.60(6)       
      68.1(5)  75.0(5)  88.8(4)  
      V = 502(5) 
   UB - matrix:
      -0.001179   -0.002504    0.002385   (  0.000020    0.000028    0.000009 )
       0.001936    0.001650    0.000990   (  0.000015    0.000022    0.000007 )
      -0.003238    0.001553    0.000601   (  0.000016    0.000022    0.000007 )
   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 68 obs out of 132 (total:132,skipped:0) (51.52%)
    unit cell:
       6.60(4)  8.04(4) 10.60(6)       
      68.1(5)  75.0(5)  88.8(4)  
      V = 502(5) 
   UB - matrix:
      -0.001179   -0.002504    0.002385   (  0.000020    0.000028    0.000009 )
       0.001936    0.001650    0.000990   (  0.000015    0.000022    0.000007 )
      -0.003238    0.001553    0.000601   (  0.000016    0.000022    0.000007 )
   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 68 obs out of 132 (total:132,skipped:0) (51.52%)
    unit cell:
       6.60(4)  8.04(4) 10.60(6)       
      68.1(5)  75.0(5)  88.8(4)  
      V = 502(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:16 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:16 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 133 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 133 unindexed peaks to the CrysAlis peak table (133 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:16 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...
150 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 1726740496!
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: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 32(sub) 26(all), aP(44, 0)    5.94   10.58   15.88  97.52  96.66 103.16 pr:    952.21, r:     952.21
Peak table: 150(sub) 150(all)
Best cell:    32 indexed, Niggli aP(44, 0):     5.94    10.58    15.88    97.52    96.66   103.16 prim:    952.21, red:     952.21
UM TTTSOLUTION  1:   2 38(sub) 44(all), aP(44, 0)   10.56   12.79   15.97 101.65  96.96 107.71 pr:   1973.48, r:    1973.48
Peak table: 150(sub) 150(all)
Best cell:    38 indexed, Niggli aP(44, 0):    10.56    12.79    15.97   101.65    96.96   107.71 prim:   1973.48, red:    1973.48
UM TTTSOLUTION  1:   3 38(sub) 44(all), aP(44, 0)   10.56   12.79   15.97 101.65  96.96 107.71 pr:   1973.48, r:    1973.48
Peak table: 150(sub) 150(all)
Best cell:    38 indexed, Niggli aP(44, 0):    10.56    12.79    15.97   101.65    96.96   107.71 prim:   1973.48, red:    1973.48
UM TTTSOLUTION  1:   4 43(sub) 66(all), aP(44, 0)    6.46    7.96   10.47 109.17 103.15  91.92 pr:    492.02, r:     492.02
UM TTTSOLUTION  2:   5 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  3:   6 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
Peak table: 150(sub) 150(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.46     7.96    10.47   109.17   103.15    91.92 prim:    492.02, red:     492.02
UM TTTSOLUTION  1:   7 43(sub) 66(all), aP(44, 0)    6.46    7.96   10.47 109.17 103.15  91.92 pr:    492.02, r:     492.02
UM TTTSOLUTION  2:   8 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  3:   9 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
Peak table: 150(sub) 150(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.46     7.96    10.47   109.17   103.15    91.92 prim:    492.02, red:     492.02
UM TTTSOLUTION  1:  10 43(sub) 66(all), aP(44, 0)    6.46    7.96   10.47 109.17 103.15  91.92 pr:    492.02, r:     492.02
UM TTTSOLUTION  2:  11 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  3:  12 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
Peak table: 150(sub) 150(all)
Best cell:    43 indexed, Niggli aP(44, 0):     6.46     7.96    10.47   109.17   103.15    91.92 prim:    492.02, red:     492.02
UM TTTSOLUTION  1:  13 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  2:  14 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  3:  15 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
Peak table: 150(sub) 150(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.56     8.01    18.91    89.61    93.32    89.92 prim:    496.39, red:     992.79
UM TTTSOLUTION  1:  16 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  2:  17 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  3:  18 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
Peak table: 150(sub) 150(all)
Best cell:    40 indexed, Niggli mI(41, 2):     6.56     8.01    18.91    89.61    93.32    89.92 prim:    496.39, red:     992.79
UM TTTSOLUTION  1:  19 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  20 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  3:  21 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  4:  22 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  5:  23 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTTSOLUTION  1:  24 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  25 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  3:  26 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  4:  27 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  5:  28 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTTSOLUTION  1:  29 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  30 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
UM TTTSOLUTION  3:  31 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  4:  32 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  5:  33 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  6:  34 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTTSOLUTION  1:  35 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  36 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
UM TTTSOLUTION  3:  37 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  4:  38 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  5:  39 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  6:  40 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  42 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
UM TTTSOLUTION  3:  43 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  4:  44 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  5:  45 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  6:  46 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTTSOLUTION  1:  47 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  48 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
UM TTTSOLUTION  3:  49 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  4:  50 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  5:  51 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  6:  52 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  53 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  54 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
UM TTTSOLUTION  3:  55 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  4:  56 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  5:  57 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  6:  58 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTTSOLUTION  1:  59 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  60 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
UM TTTSOLUTION  3:  61 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  4:  62 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  5:  63 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  6:  64 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  65 44(sub) 56(all), aP(44, 0)    7.29   11.05   12.79 108.90  95.41 109.08 pr:    898.18, r:     898.18
UM TTTSOLUTION  2:  66 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
UM TTTSOLUTION  3:  67 40(sub) 44(all), mI(41, 2)    6.56    8.01   18.91  89.61  93.32  89.92 pr:    496.39, r:     992.79
UM TTTSOLUTION  4:  68 41(sub) 42(all), mI(27, 2)   19.66    7.98   19.03  90.83  93.62  90.06 pr:   1490.24, r:    2980.47
UM TTTSOLUTION  5:  69 39(sub) 40(all), mI(27, 2)   20.51    8.00   26.27  89.88 112.26  90.37 pr:   1994.07, r:    3988.14
UM TTTSOLUTION  6:  70 38(sub) 36(all), aP(44, 0)   13.90   15.17   24.82 100.36 104.26  91.73 pr:   4974.79, r:    4974.79
Peak table: 150(sub) 150(all)
Best cell:    44 indexed, Niggli aP(44, 0):     7.29    11.05    12.79   108.90    95.41   109.08 prim:    898.18, red:     898.18
UM TTTSOLUTION  1:  71 52(sub) 52(all), aP(31, 0)    6.53   10.62   15.66  73.48  80.46  74.57 pr:    998.36, r:     998.36
Peak table: 150(sub) 150(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.53    10.62    15.66    73.48    80.46    74.57 prim:    998.36, red:     998.36
Peak table: 150(sub) 150(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 150(sub) 150(all)
UM TTT INFO: No good solution found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  72 24(sub) 30(all), aP(31, 0)    4.40    4.69    6.95  73.57  79.94  86.21 pr:    135.61, r:     135.61
UM TTTSOLUTION  2:  73 30(sub) 30(all), aP(31, 0)    5.91    7.23    7.63  85.01  80.52  70.35 pr:    302.93, r:     302.93
UM TTTSOLUTION  3:  74 32(sub) 28(all), aP(44, 0)    3.86    5.91    7.21 108.88  92.00  99.93 pr:    152.33, r:     152.33
UM TTTSOLUTION  4:  75 22(sub) 22(all), aP(44, 0)    2.76    2.95    3.92  99.66  92.48 116.36 pr:     27.95, r:      27.95
Peak table: 150(sub) 150(all)
Best cell:    24 indexed, Niggli aP(31, 0):     4.40     4.69     6.95    73.57    79.94    86.21 prim:    135.61, red:     135.61
UM TTTSOLUTION  1:  76 30(sub) 30(all), aP(31, 0)    5.91    7.23    7.63  85.01  80.52  70.35 pr:    302.93, r:     302.93
UM TTTSOLUTION  2:  77 32(sub) 28(all), aP(44, 0)    3.86    5.91    7.21 108.88  92.00  99.93 pr:    152.33, r:     152.33
UM TTTSOLUTION  3:  78 22(sub) 22(all), aP(44, 0)    2.76    2.95    3.92  99.66  92.48 116.36 pr:     27.95, r:      27.95
UM TTTSOLUTION  4:  79 22(sub) 22(all), aP(44, 0)    8.30   12.05   13.39 113.65  90.17 103.63 pr:   1185.35, r:    1185.35
UM TTTSOLUTION  5:  80 25(sub) 20(all), aP(31, 0)    3.72    4.86    5.60  72.92  87.72  75.93 pr:     93.92, r:      93.92
Peak table: 150(sub) 150(all)
Best cell:    30 indexed, Niggli aP(31, 0):     5.91     7.23     7.63    85.01    80.52    70.35 prim:    302.93, red:     302.93
UM TTTSOLUTION  1:  81 30(sub) 30(all), aP(31, 0)    5.91    7.23    7.63  85.01  80.52  70.35 pr:    302.93, r:     302.93
UM TTTSOLUTION  2:  82 32(sub) 28(all), aP(44, 0)    3.86    5.91    7.21 108.88  92.00  99.93 pr:    152.33, r:     152.33
UM TTTSOLUTION  3:  83 22(sub) 22(all), aP(44, 0)    2.76    2.95    3.92  99.66  92.48 116.36 pr:     27.95, r:      27.95
UM TTTSOLUTION  4:  84 22(sub) 22(all), aP(44, 0)    8.30   12.05   13.39 113.65  90.17 103.63 pr:   1185.35, r:    1185.35
UM TTTSOLUTION  5:  85 25(sub) 20(all), aP(31, 0)    3.72    4.86    5.60  72.92  87.72  75.93 pr:     93.92, r:      93.92
Peak table: 150(sub) 150(all)
Best cell:    30 indexed, Niggli aP(31, 0):     5.91     7.23     7.63    85.01    80.52    70.35 prim:    302.93, red:     302.93
Make subset: 0.00001
Make T-vectors: 0.06617
Make unit cell: 0.28032
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 150 (total:150,skipped:0) (18.67%)
   UB - matrix:
       0.001294    0.002980   -0.000090   (  0.000020    0.000028    0.000009 )
       0.004210   -0.002158    0.000428   (  0.000015    0.000022    0.000007 )
       0.001174   -0.000235   -0.003306   (  0.000016    0.000022    0.000007 )
   M - matrix:
       0.000021   -0.000005   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000005    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.91(7)  7.19(11)  7.64(3)       
      85.1(8)  80.0(6)   71(1)    
      V = 301(5) 
UB fit with 28 obs out of 150 (total:150,skipped:0) (18.67%)
   UB - matrix:
       0.001287    0.003007   -0.000104   (  0.000034    0.000051    0.000009 )
       0.004207   -0.002143    0.000417   (  0.000044    0.000066    0.000012 )
       0.001198   -0.000255   -0.003310   (  0.000031    0.000046    0.000008 )
   M - matrix:
       0.000021   -0.000005   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000005    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.91(7)  7.19(11)  7.64(3)       
      85.1(8)  80.0(6)   71(1)    
      V = 301(5) 
UB fit with 30 obs out of 150 (total:150,skipped:0) (20.00%)
   UB - matrix:
       0.001288    0.003017   -0.000110   (  0.000036    0.000055    0.000010 )
       0.004207   -0.002149    0.000420   (  0.000043    0.000065    0.000012 )
       0.001198   -0.000249   -0.003314   (  0.000031    0.000047    0.000008 )
   M - matrix:
       0.000021   -0.000005   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000005    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.90(7)  7.17(11)  7.63(3)       
      84.9(8)  80.0(6)   71(1)    
      V = 300(6) 
Primitive unit cell refinement
UB fit with 28 obs out of 150 (total:150,skipped:0) (18.67%)
   UB - matrix:
       0.001287    0.003007   -0.000104   (  0.000034    0.000051    0.000009 )
       0.004207   -0.002143    0.000417   (  0.000044    0.000066    0.000012 )
       0.001198   -0.000255   -0.003310   (  0.000031    0.000046    0.000008 )
   M - matrix:
       0.000021   -0.000005   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000005    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000011   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.91(7)  7.19(11)  7.64(3)       
      85.1(8)  80.0(6)   71(1)    
      V = 301(5) 
   UB - matrix:
       0.001288    0.003017   -0.000110   (  0.000036    0.000055    0.000010 )
       0.004207   -0.002149    0.000420   (  0.000043    0.000065    0.000012 )
       0.001198   -0.000249   -0.003314   (  0.000031    0.000047    0.000008 )
   M - matrix:
       0.000021   -0.000005   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000005    0.000014   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000002   -0.000000    0.000011   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 150 (total:150,skipped:0) (20.00%)
    unit cell:
       5.90(7)  7.17(11)  7.63(3)       
      84.9(8)  80.0(6)   71(1)    
      V = 300(6) 
   UB - matrix:
       0.001117    0.003238   -0.000133   (  0.000148    0.000271    0.000025 )
       0.004293   -0.002394    0.000415   (  0.000159    0.000292    0.000027 )
       0.001196   -0.000256   -0.003293   (  0.000111    0.000203    0.000019 )
   M - matrix:
       0.000021   -0.000007   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000007    0.000016   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000002   -0.000001    0.000011   (  0.000000    0.000001    0.000000 )
UB fit with 28 obs out of 133 (total:133,skipped:0) (21.05%)
    unit cell:
       6.0(3)  6.8(5)  7.69(8)       
      84(3)   80(3)   67(6)    
      V = 282(20) 
   UB - matrix:
       0.000944    0.003525   -0.000171   (  0.000149    0.000269    0.000021 )
       0.004209   -0.002263    0.000398   (  0.000131    0.000236    0.000019 )
       0.001088   -0.000050   -0.003326   (  0.000104    0.000188    0.000015 )
   M - matrix:
       0.000020   -0.000006   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000006    0.000018   -0.000001   (  0.000001    0.000002    0.000001 )
      -0.000002   -0.000001    0.000011   (  0.000000    0.000001    0.000000 )
UB fit with 27 obs out of 133 (total:133,skipped:0) (20.30%)
    unit cell:
       6.1(3)  6.4(4)  7.65(8)       
      81(3)   79(2)   69(5)    
      V = 275(20) 
   UB - matrix:
       0.000609    0.004064   -0.000220   (  0.000134    0.000234    0.000019 )
       0.004003   -0.001931    0.000368   (  0.000141    0.000246    0.000020 )
       0.000908    0.000240   -0.003352   (  0.000109    0.000190    0.000016 )
   M - matrix:
       0.000017   -0.000005   -0.000002   (  0.000001    0.000001    0.000000 )
      -0.000005    0.000020   -0.000002   (  0.000001    0.000002    0.000001 )
      -0.000002   -0.000002    0.000011   (  0.000000    0.000001    0.000000 )
UB fit with 28 obs out of 133 (total:133,skipped:0) (21.05%)
    unit cell:
       6.4(2)  5.9(3)  7.64(8)       
      78(3)   80(2)   73(4)    
      V = 267(18) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:17 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:17 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: 396 peaks in the peak location table
396 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 12:08:17 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 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 1726740497!
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 18(sub) 16(all), aP(44, 0)    7.65   13.96   16.96 108.46  97.73  95.12 pr:   1685.73, r:    1685.73
Peak table: 152(sub) 152(all)
Best cell:    18 indexed, Niggli aP(44, 0):     7.65    13.96    16.96   108.46    97.73    95.12 prim:   1685.73, red:    1685.73
UM TTTSOLUTION  1:   2 22(sub) 20(all), aP(31, 0)   20.01   20.98   25.13  70.32  67.29  66.47 pr:   8712.01, r:    8712.01
Peak table: 152(sub) 152(all)
Best cell:    22 indexed, Niggli aP(31, 0):    20.01    20.98    25.13    70.32    67.29    66.47 prim:   8712.01, red:    8712.01
UM TTTSOLUTION  1:   3 27(sub) 36(all), aP(44, 0)    4.08    5.29    6.19 109.38  92.44 110.11 pr:    116.52, r:     116.52
UM TTTSOLUTION  2:   4 35(sub) 34(all), aP(31, 0)    6.65    7.42   11.15  73.21  78.51  67.72 pr:    484.67, r:     484.67
UM TTTSOLUTION  3:   5 29(sub) 24(all), aP(44, 0)    7.85   11.19   16.93 105.64  96.63  98.19 pr:   1398.85, r:    1398.85
Peak table: 152(sub) 152(all)
Best cell:    27 indexed, Niggli aP(44, 0):     4.08     5.29     6.19   109.38    92.44   110.11 prim:    116.52, red:     116.52
UM TTTSOLUTION  1:   6 27(sub) 36(all), aP(44, 0)    4.08    5.29    6.19 109.38  92.44 110.11 pr:    116.52, r:     116.52
UM TTTSOLUTION  2:   7 35(sub) 34(all), aP(31, 0)    6.65    7.42   11.15  73.21  78.51  67.72 pr:    484.67, r:     484.67
UM TTTSOLUTION  3:   8 29(sub) 24(all), aP(44, 0)    7.85   11.19   16.93 105.64  96.63  98.19 pr:   1398.85, r:    1398.85
Peak table: 152(sub) 152(all)
Best cell:    27 indexed, Niggli aP(44, 0):     4.08     5.29     6.19   109.38    92.44   110.11 prim:    116.52, red:     116.52
UM TTTSOLUTION  1:   9 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  2:  10 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
UM TTTSOLUTION  3:  11 35(sub) 34(all), aP(31, 0)    6.65    7.42   11.15  73.21  78.51  67.72 pr:    484.67, r:     484.67
Peak table: 152(sub) 152(all)
Best cell:    40 indexed, Niggli aP(44, 0):    12.33    13.85    22.64   104.70    91.21   103.37 prim:   3623.87, red:    3623.87
UM TTTSOLUTION  1:  12 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  13 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  3:  14 35(sub) 44(all), aP(31, 0)    7.65   13.60   15.01  88.60  76.70  75.68 pr:   1472.46, r:    1472.46
UM TTTSOLUTION  4:  15 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTTSOLUTION  1:  16 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  17 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  3:  18 35(sub) 44(all), aP(31, 0)    7.65   13.60   15.01  88.60  76.70  75.68 pr:   1472.46, r:    1472.46
UM TTTSOLUTION  4:  19 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTTSOLUTION  1:  20 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  21 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  3:  22 35(sub) 44(all), aP(31, 0)    7.65   13.60   15.01  88.60  76.70  75.68 pr:   1472.46, r:    1472.46
UM TTTSOLUTION  4:  23 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTTSOLUTION  1:  24 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  25 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  3:  26 35(sub) 44(all), aP(31, 0)    7.65   13.60   15.01  88.60  76.70  75.68 pr:   1472.46, r:    1472.46
UM TTTSOLUTION  4:  27 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  29 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  3:  30 35(sub) 44(all), aP(31, 0)    7.65   13.60   15.01  88.60  76.70  75.68 pr:   1472.46, r:    1472.46
UM TTTSOLUTION  4:  31 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTTSOLUTION  1:  32 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  33 52(sub) 52(all), aP(44, 0)   10.97   13.10   15.55 100.02 100.13 110.20 pr:   1996.38, r:    1996.38
UM TTTSOLUTION  3:  34 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  4:  35 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  37 52(sub) 52(all), aP(44, 0)   10.97   13.10   15.55 100.02 100.13 110.20 pr:   1996.38, r:    1996.38
UM TTTSOLUTION  3:  38 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  4:  39 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTTSOLUTION  1:  40 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  41 52(sub) 52(all), aP(44, 0)   10.97   13.10   15.55 100.02 100.13 110.20 pr:   1996.38, r:    1996.38
UM TTTSOLUTION  3:  42 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  4:  43 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  45 52(sub) 52(all), aP(44, 0)   10.97   13.10   15.55 100.02 100.13 110.20 pr:   1996.38, r:    1996.38
UM TTTSOLUTION  3:  46 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  4:  47 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
UM TTTSOLUTION  1:  48 42(sub) 54(all), aP(44, 0)    6.70    7.35   10.31 103.58  98.67  91.85 pr:    486.88, r:     486.88
UM TTTSOLUTION  2:  49 52(sub) 52(all), aP(44, 0)   10.97   13.10   15.55 100.02 100.13 110.20 pr:   1996.38, r:    1996.38
UM TTTSOLUTION  3:  50 40(sub) 46(all), aP(44, 0)   12.33   13.85   22.64 104.70  91.21 103.37 pr:   3623.87, r:    3623.87
UM TTTSOLUTION  4:  51 37(sub) 44(all), aP(31, 0)    7.69   13.64   14.91  88.60  76.18  75.20 pr:   1466.64, r:    1466.64
UM TTTSOLUTION  5:  52 50(sub) 42(all), aP(31, 0)    6.57   10.66   15.44  72.71  79.64  75.43 pr:    992.48, r:     992.48
Peak table: 152(sub) 152(all)
Best cell:    42 indexed, Niggli aP(44, 0):     6.70     7.35    10.31   103.58    98.67    91.85 prim:    486.88, red:     486.88
Make subset: 0.00001
Make T-vectors: 0.02374
Make unit cell: 0.22806
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 152 (total:152,skipped:0) (27.63%)
   UB - matrix:
       0.000917    0.002165    0.002311   (  0.000134    0.000234    0.000019 )
      -0.002255   -0.002013    0.000914   (  0.000141    0.000246    0.000020 )
       0.002914   -0.001915    0.000519   (  0.000109    0.000190    0.000016 )
   M - matrix:
       0.000015    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.71(8)   7.65(8) 10.39(9)       
      107.6(8)  101.8(8)  89.9(9)  
      V = 497(8) 
UB fit with 42 obs out of 152 (total:152,skipped:0) (27.63%)
   UB - matrix:
       0.001048    0.002335    0.002348   (  0.000032    0.000037    0.000009 )
      -0.002088   -0.001817    0.000957   (  0.000034    0.000040    0.000009 )
       0.003033   -0.001775    0.000551   (  0.000040    0.000047    0.000011 )
   M - matrix:
       0.000015    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.71(8)   7.65(8) 10.39(9)       
      107.6(8)  101.8(8)  89.9(9)  
      V = 497(8) 
UB fit with 54 obs out of 152 (total:152,skipped:0) (35.53%)
   UB - matrix:
       0.001137    0.002435    0.002372   (  0.000025    0.000030    0.000008 )
      -0.002048   -0.001765    0.000966   (  0.000024    0.000028    0.000007 )
       0.003120   -0.001678    0.000573   (  0.000029    0.000034    0.000009 )
   M - matrix:
       0.000015    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:
        6.64(5)   7.76(6) 10.47(7)       
      109.5(6)  103.3(6)  90.1(6)  
      V = 493(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 42 obs out of 152 (total:152,skipped:0) (27.63%)
   UB - matrix:
       0.001048    0.002335    0.002348   (  0.000032    0.000037    0.000009 )
      -0.002088   -0.001817    0.000957   (  0.000034    0.000040    0.000009 )
       0.003033   -0.001775    0.000551   (  0.000040    0.000047    0.000011 )
   M - matrix:
       0.000015    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.71(8)   7.65(8) 10.39(9)       
      107.6(8)  101.8(8)  89.9(9)  
      V = 497(8) 
   UB - matrix:
      -0.001137   -0.002435    0.002372   (  0.000025    0.000030    0.000008 )
       0.002048    0.001765    0.000966   (  0.000024    0.000028    0.000007 )
      -0.003120    0.001678    0.000573   (  0.000029    0.000034    0.000009 )
   M - matrix:
       0.000015    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 64 obs out of 152 (total:152,skipped:0) (42.11%)
    unit cell:
       6.64(5)  7.76(6) 10.47(7)       
      70.5(6)  76.7(6)  90.1(6)  
      V = 493(6) 
   UB - matrix:
      -0.001149   -0.002464    0.002377   (  0.000021    0.000029    0.000008 )
       0.001947    0.001659    0.000987   (  0.000021    0.000028    0.000008 )
      -0.003229    0.001566    0.000599   (  0.000019    0.000026    0.000007 )
   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 71 obs out of 135 (total:135,skipped:0) (52.59%)
    unit cell:
       6.60(4)  8.05(5) 10.57(7)       
      68.7(6)  75.3(6)  88.6(5)  
      V = 505(6) 
   UB - matrix:
      -0.001177   -0.002503    0.002385   (  0.000019    0.000027    0.000009 )
       0.001944    0.001658    0.000988   (  0.000016    0.000022    0.000007 )
      -0.003237    0.001554    0.000601   (  0.000015    0.000022    0.000007 )
   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 70 obs out of 135 (total:135,skipped:0) (51.85%)
    unit cell:
       6.59(4)  8.03(4) 10.59(6)       
      68.2(5)  75.0(5)  88.9(4)  
      V = 501(5) 
   UB - matrix:
      -0.001179   -0.002504    0.002385   (  0.000020    0.000028    0.000009 )
       0.001936    0.001651    0.000990   (  0.000015    0.000021    0.000007 )
      -0.003239    0.001552    0.000601   (  0.000016    0.000022    0.000007 )
   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 70 obs out of 135 (total:135,skipped:0) (51.85%)
    unit cell:
       6.60(4)  8.04(4) 10.60(6)       
      68.1(5)  74.9(5)  88.8(4)  
      V = 502(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:17 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:17 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 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 12:08:17 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 82 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 1726740497!
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 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:   2 47(sub) 50(all), aP(44, 0)    8.25   10.46   12.31 102.36  94.92 108.51 pr:    970.48, r:     970.48
UM TTTSOLUTION  3:   3 46(sub) 48(all), aP(44, 0)   10.15   10.45   18.34  98.88  95.36  95.60 pr:   1902.37, r:    1902.37
UM TTTSOLUTION  4:   4 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTTSOLUTION  1:   5 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:   6 47(sub) 50(all), aP(44, 0)    8.25   10.46   12.31 102.36  94.92 108.51 pr:    970.48, r:     970.48
UM TTTSOLUTION  3:   7 46(sub) 48(all), aP(44, 0)   10.15   10.45   18.34  98.88  95.36  95.60 pr:   1902.37, r:    1902.37
UM TTTSOLUTION  4:   8 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTTSOLUTION  1:   9 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:  10 52(sub) 60(all), aP(44, 0)    8.07   10.47   12.63 102.83  93.17 109.27 pr:    972.32, r:     972.32
UM TTTSOLUTION  3:  11 51(sub) 48(all), aP(44, 0)   11.04   13.21   15.27  99.28 101.15 111.09 pr:   1972.63, r:    1972.63
UM TTTSOLUTION  4:  12 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTTSOLUTION  1:  13 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:  14 52(sub) 60(all), aP(44, 0)    8.07   10.47   12.63 102.83  93.17 109.27 pr:    972.32, r:     972.32
UM TTTSOLUTION  3:  15 51(sub) 48(all), aP(44, 0)   11.04   13.21   15.27  99.28 101.15 111.09 pr:   1972.63, r:    1972.63
UM TTTSOLUTION  4:  16 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:  18 52(sub) 60(all), aP(44, 0)    8.07   10.47   12.63 102.83  93.17 109.27 pr:    972.32, r:     972.32
UM TTTSOLUTION  3:  19 45(sub) 50(all), aP(31, 0)   10.71   13.82   24.61  77.88  81.32  75.23 pr:   3427.82, r:    3427.82
UM TTTSOLUTION  4:  20 51(sub) 48(all), aP(44, 0)   11.04   13.21   15.27  99.28 101.15 111.09 pr:   1972.63, r:    1972.63
UM TTTSOLUTION  5:  21 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTTSOLUTION  1:  22 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:  23 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.49  93.75  90.62 pr:    993.78, r:     993.78
UM TTTSOLUTION  3:  24 45(sub) 50(all), aP(31, 0)   10.71   13.82   24.61  77.88  81.32  75.23 pr:   3427.82, r:    3427.82
UM TTTSOLUTION  4:  25 51(sub) 48(all), aP(44, 0)   11.04   13.21   15.27  99.28 101.15 111.09 pr:   1972.63, r:    1972.63
UM TTTSOLUTION  5:  26 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
UM TTTSOLUTION  6:  27 45(sub) 40(all), aP(44, 0)   10.81   17.51   21.29 102.89 101.48  93.37 pr:   3826.71, r:    3826.71
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:  29 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.49  93.75  90.62 pr:    993.78, r:     993.78
UM TTTSOLUTION  3:  30 45(sub) 50(all), aP(31, 0)   10.71   13.82   24.61  77.88  81.32  75.23 pr:   3427.82, r:    3427.82
UM TTTSOLUTION  4:  31 51(sub) 48(all), aP(44, 0)   11.04   13.21   15.27  99.28 101.15 111.09 pr:   1972.63, r:    1972.63
UM TTTSOLUTION  5:  32 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
UM TTTSOLUTION  6:  33 45(sub) 40(all), aP(44, 0)   10.81   17.51   21.29 102.89 101.48  93.37 pr:   3826.71, r:    3826.71
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTTSOLUTION  1:  34 64(sub) 70(all), aP(31, 0)    6.90    8.08   10.47  71.81  77.09  84.89 pr:    540.13, r:     540.13
UM TTTSOLUTION  2:  35 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.49  93.75  90.62 pr:    993.78, r:     993.78
UM TTTSOLUTION  3:  36 45(sub) 50(all), aP(31, 0)   10.71   13.82   24.61  77.88  81.32  75.23 pr:   3427.82, r:    3427.82
UM TTTSOLUTION  4:  37 51(sub) 48(all), aP(44, 0)   11.04   13.21   15.27  99.28 101.15 111.09 pr:   1972.63, r:    1972.63
UM TTTSOLUTION  5:  38 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
UM TTTSOLUTION  6:  39 45(sub) 40(all), aP(44, 0)   10.81   17.51   21.29 102.89 101.48  93.37 pr:   3826.71, r:    3826.71
Peak table: 160(sub) 160(all)
Best cell:    64 indexed, Niggli aP(31, 0):     6.90     8.08    10.47    71.81    77.09    84.89 prim:    540.13, red:     540.13
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 74(sub) 70(all), aP(31, 0)    6.60    8.08   10.55  69.17  75.46  88.86 pr:    507.14, r:     507.14
UM TTTSOLUTION  2:  41 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.49  93.75  90.62 pr:    993.78, r:     993.78
UM TTTSOLUTION  3:  42 53(sub) 46(all), aP(31, 0)   10.82   13.84   24.56  77.44  79.46  75.09 pr:   3435.22, r:    3435.22
UM TTTSOLUTION  4:  43 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    74 indexed, Niggli aP(31, 0):     6.60     8.08    10.55    69.17    75.46    88.86 prim:    507.14, red:     507.14
UM TTTSOLUTION  1:  44 68(sub) 56(all), mI(39, 2)   12.99    8.37   19.53  89.61 107.08  89.36 pr:   1014.28, r:    2028.57
UM TTTSOLUTION  2:  45 53(sub) 46(all), aP(31, 0)   10.82   13.84   24.56  77.44  79.46  75.09 pr:   3435.22, r:    3435.22
UM TTTSOLUTION  3:  46 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    68 indexed, Niggli mI(39, 2):    12.99     8.37    19.53    89.61   107.08    89.36 prim:   1014.28, red:    2028.57
UM TTTSOLUTION  1:  47 68(sub) 56(all), mI(39, 2)   12.99    8.37   19.53  89.61 107.08  89.36 pr:   1014.28, r:    2028.57
UM TTTSOLUTION  2:  48 53(sub) 46(all), aP(31, 0)   10.82   13.84   24.56  77.44  79.46  75.09 pr:   3435.22, r:    3435.22
UM TTTSOLUTION  3:  49 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    68 indexed, Niggli mI(39, 2):    12.99     8.37    19.53    89.61   107.08    89.36 prim:   1014.28, red:    2028.57
UM TTTSOLUTION  1:  50 68(sub) 56(all), mI(39, 2)   12.99    8.37   19.53  89.61 107.08  89.36 pr:   1014.28, r:    2028.57
UM TTTSOLUTION  2:  51 53(sub) 46(all), aP(31, 0)   10.82   13.84   24.56  77.44  79.46  75.09 pr:   3435.22, r:    3435.22
UM TTTSOLUTION  3:  52 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    68 indexed, Niggli mI(39, 2):    12.99     8.37    19.53    89.61   107.08    89.36 prim:   1014.28, red:    2028.57
UM TTTSOLUTION  1:  53 68(sub) 56(all), mI(39, 2)   12.99    8.37   19.53  89.61 107.08  89.36 pr:   1014.28, r:    2028.57
UM TTTSOLUTION  2:  54 55(sub) 52(all), aP(44, 0)   10.70   12.89   15.95 100.47  97.95 108.51 pr:   2004.81, r:    2004.81
UM TTTSOLUTION  3:  55 53(sub) 46(all), aP(31, 0)   10.82   13.84   24.56  77.44  79.46  75.09 pr:   3435.22, r:    3435.22
UM TTTSOLUTION  4:  56 52(sub) 42(all), mI(27, 2)   18.95    8.13   19.65  90.94  93.52  89.47 pr:   1510.21, r:    3020.42
Peak table: 160(sub) 160(all)
Best cell:    68 indexed, Niggli mI(39, 2):    12.99     8.37    19.53    89.61   107.08    89.36 prim:   1014.28, red:    2028.57
Make subset: 0.00001
Make T-vectors: 0.02465
Make unit cell: 0.16560
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 48 obs out of 160 (total:160,skipped:0) (30.00%)
   UB - matrix:
      -0.002525   -0.002396   -0.000592   (  0.000020    0.000028    0.000009 )
       0.001571   -0.001024   -0.001460   (  0.000015    0.000021    0.000007 )
       0.001371   -0.000664    0.001348   (  0.000016    0.000022    0.000007 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.24(5) 10.82(6)  13.07(8)       
      109.6(5)  90.8(5)  112.0(5)  
      V = 1006(9) 
UB fit with 48 obs out of 160 (total:160,skipped:0) (30.00%)
   UB - matrix:
      -0.002549   -0.002402   -0.000587   (  0.000023    0.000008    0.000005 )
       0.001586   -0.001018   -0.001460   (  0.000024    0.000008    0.000005 )
       0.001430   -0.000644    0.001337   (  0.000026    0.000009    0.000006 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.24(5) 10.82(6)  13.07(8)       
      109.6(5)  90.8(5)  112.0(5)  
      V = 1006(9) 
UB fit with 56 obs out of 160 (total:160,skipped:0) (35.00%)
   UB - matrix:
      -0.002511   -0.002391   -0.000595   (  0.000016    0.000006    0.000004 )
       0.001613   -0.001007   -0.001466   (  0.000018    0.000006    0.000004 )
       0.001492   -0.000622    0.001324   (  0.000020    0.000007    0.000004 )
   M - matrix:
       0.000011    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.16(3) 10.88(4)  13.14(6)       
      110.2(4)  91.0(3)  111.0(4)  
      V = 1009(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 48 obs out of 160 (total:160,skipped:0) (30.00%)
   UB - matrix:
      -0.002549   -0.002402   -0.000587   (  0.000023    0.000008    0.000005 )
       0.001586   -0.001018   -0.001460   (  0.000024    0.000008    0.000005 )
       0.001430   -0.000644    0.001337   (  0.000026    0.000009    0.000006 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.24(5) 10.82(6)  13.07(8)       
      109.6(5)  90.8(5)  112.0(5)  
      V = 1006(9) 
   No constraint
   UB - matrix:
       0.000602    0.001309    0.001196   (  0.000005    0.000011    0.000002 )
      -0.000952   -0.002095    0.000507   (  0.000008    0.000017    0.000003 )
       0.001636   -0.001807    0.000311   (  0.000009    0.000018    0.000004 )
   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:
       0.000602    0.001309    0.001196   (  0.000005    0.000011    0.000002 )
      -0.000952   -0.002095    0.000507   (  0.000008    0.000017    0.000003 )
       0.001636   -0.001807    0.000311   (  0.000009    0.000018    0.000004 )
   M - matrix:
       0.000004   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000007   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 160 (total:160,skipped:0) (33.75%)
    unit cell:
      13.17(6)   8.20(4) 19.58(6)       
      89.6(3)  106.3(3)  88.5(4)  
      V = 2030(15) 
    unit cell:
      13.0(2)   9.0(3) 18.25(13)       
      85(2)   101(1)   78(3)     
      V = 2030(80) 
   No constraint
   UB - matrix:
       0.000593    0.001311    0.001193   (  0.000007    0.000016    0.000003 )
      -0.000965   -0.002138    0.000497   (  0.000007    0.000016    0.000003 )
       0.001631   -0.001832    0.000303   (  0.000007    0.000016    0.000003 )
   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:
       0.000593    0.001311    0.001193   (  0.000007    0.000016    0.000003 )
      -0.000965   -0.002138    0.000497   (  0.000007    0.000016    0.000003 )
       0.001631   -0.001832    0.000303   (  0.000007    0.000016    0.000003 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000009   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 139 (total:139,skipped:0) (41.73%)
    unit cell:
      13.15(6)   8.08(3) 19.66(7)       
      89.6(3)  105.9(3)  88.8(3)  
      V = 2009(14) 
    unit cell:
      13.0(2)   8.3(3) 19.36(15)       
      89(2)   105(2)   87(3)     
      V = 2009(70) 
   No constraint
   UB - matrix:
       0.000602    0.001337    0.001196   (  0.000007    0.000016    0.000003 )
      -0.000984   -0.002183    0.000491   (  0.000006    0.000013    0.000002 )
       0.001635   -0.001822    0.000305   (  0.000008    0.000018    0.000003 )
   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:
       0.000602    0.001337    0.001196   (  0.000007    0.000016    0.000003 )
      -0.000984   -0.002183    0.000491   (  0.000006    0.000013    0.000002 )
       0.001635   -0.001822    0.000305   (  0.000008    0.000018    0.000003 )
   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 )
UB fit with 58 obs out of 139 (total:139,skipped:0) (41.73%)
    unit cell:
      13.05(5)   7.99(3) 19.67(6)       
      89.7(3)  106.1(3)  89.9(3)  
      V = 1972(13) 
    unit cell:
      13.01(7)   8.04(9) 19.67(5)       
      90.0     106.5(4)  90.0     
      V = 1972(20) 
   No constraint
   UB - matrix:
       0.000602    0.001337    0.001196   (  0.000007    0.000016    0.000003 )
      -0.000984   -0.002183    0.000491   (  0.000006    0.000013    0.000002 )
       0.001635   -0.001822    0.000305   (  0.000008    0.000018    0.000003 )
   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:
       0.000602    0.001337    0.001196   (  0.000007    0.000016    0.000003 )
      -0.000984   -0.002183    0.000491   (  0.000006    0.000013    0.000002 )
       0.001635   -0.001822    0.000305   (  0.000008    0.000018    0.000003 )
   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 )
UB fit with 58 obs out of 139 (total:139,skipped:0) (41.73%)
    unit cell:
      13.05(5)   7.99(3) 19.67(6)       
      89.7(3)  106.1(3)  89.9(3)  
      V = 1972(13) 
    unit cell:
      13.01(7)   8.04(9) 19.67(5)       
      90.0     106.5(4)  90.0     
      V = 1972(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:18 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:18 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: 416 peaks in the peak location table
416 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 12:08:18 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 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 1726740498!
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 20(sub) 30(all), mC(27, 2)    5.59    2.34    6.71  90.62 109.01  89.27 pr:     41.49, r:      82.99
Peak table: 156(sub) 156(all)
Best cell:    20 indexed, Niggli mC(27, 2):     5.59     2.34     6.71    90.62   109.01    89.27 prim:     41.49, red:      82.99
UM TTTSOLUTION  1:   2 22(sub) 18(all), mI(43, 2)    2.16  103.52    7.50  89.53  97.26  90.21 pr:    833.93, r:    1667.86
Peak table: 156(sub) 156(all)
Best cell:    22 indexed, Niggli mI(43, 2):     2.16   103.52     7.50    89.53    97.26    90.21 prim:    833.93, red:    1667.86
UM TTTSOLUTION  1:   3 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
Peak table: 156(sub) 156(all)
Best cell:    34 indexed, Niggli aP(44, 0):     6.65    10.38    65.61    91.92    90.67   106.42 prim:   4344.87, red:    4344.87
UM TTTSOLUTION  1:   4 36(sub) 48(all), mI(37, 2)    8.00    6.46   18.50  89.23  91.55  89.81 pr:    477.72, r:     955.44
UM TTTSOLUTION  2:   5 36(sub) 34(all), aP(31, 0)    6.57   10.41   21.42  79.62  84.70  72.98 pr:   1377.00, r:    1377.00
UM TTTSOLUTION  3:   6 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
Peak table: 156(sub) 156(all)
Best cell:    36 indexed, Niggli mI(37, 2):     8.00     6.46    18.50    89.23    91.55    89.81 prim:    477.72, red:     955.44
UM TTTSOLUTION  1:   7 47(sub) 42(all), mI(43, 2)    6.36   18.38    8.19  89.34  91.10  90.26 pr:    478.73, r:     957.46
UM TTTSOLUTION  2:   8 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
UM TTTSOLUTION  3:   9 36(sub) 34(all), aP(31, 0)    6.57   10.41   21.42  79.62  84.70  72.98 pr:   1377.00, r:    1377.00
Peak table: 156(sub) 156(all)
Best cell:    47 indexed, Niggli mI(43, 2):     6.36    18.38     8.19    89.34    91.10    90.26 prim:    478.73, red:     957.46
UM TTTSOLUTION  1:  10 54(sub) 44(all), mI(43, 2)    6.47   18.39    8.13  89.79  91.50  89.33 pr:    484.01, r:     968.02
UM TTTSOLUTION  2:  11 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    54 indexed, Niggli mI(43, 2):     6.47    18.39     8.13    89.79    91.50    89.33 prim:    484.01, red:     968.02
UM TTTSOLUTION  1:  12 54(sub) 44(all), mI(43, 2)    6.47   18.39    8.13  89.79  91.50  89.33 pr:    484.01, r:     968.02
UM TTTSOLUTION  2:  13 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    54 indexed, Niggli mI(43, 2):     6.47    18.39     8.13    89.79    91.50    89.33 prim:    484.01, red:     968.02
UM TTTSOLUTION  1:  14 54(sub) 44(all), mI(43, 2)    6.47   18.39    8.13  89.79  91.50  89.33 pr:    484.01, r:     968.02
UM TTTSOLUTION  2:  15 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    54 indexed, Niggli mI(43, 2):     6.47    18.39     8.13    89.79    91.50    89.33 prim:    484.01, red:     968.02
UM TTTSOLUTION  1:  16 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.51    10.45    15.58    99.60   101.22   106.68 prim:    967.83, red:     967.83
UM TTTSOLUTION  1:  17 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.51    10.45    15.58    99.60   101.22   106.68 prim:    967.83, red:     967.83
Peak table: 156(sub) 156(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
Peak table: 156(sub) 156(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  18 32(sub) 30(all), aP(44, 0)   11.01   15.52   46.24  90.81  96.32  99.48 pr:   7744.59, r:    7744.59
UM TTTSOLUTION  2:  19 26(sub) 22(all), aP(31, 0)   24.86   32.94   42.37  81.49  81.84  85.15 pr:  33891.98, r:   33891.98
Peak table: 156(sub) 156(all)
Best cell:    32 indexed, Niggli aP(44, 0):    11.01    15.52    46.24    90.81    96.32    99.48 prim:   7744.59, red:    7744.59
UM TTTSOLUTION  1:  20 32(sub) 30(all), aP(44, 0)   11.01   15.52   46.24  90.81  96.32  99.48 pr:   7744.59, r:    7744.59
UM TTTSOLUTION  2:  21 26(sub) 22(all), aP(31, 0)   24.86   32.94   42.37  81.49  81.84  85.15 pr:  33891.98, r:   33891.98
Peak table: 156(sub) 156(all)
Best cell:    32 indexed, Niggli aP(44, 0):    11.01    15.52    46.24    90.81    96.32    99.48 prim:   7744.59, red:    7744.59
UM TTTSOLUTION  1:  22 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  23 46(sub) 52(all), aP(31, 0)    6.68   10.29   15.84  72.33  78.34  74.17 pr:    988.91, r:     988.91
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  24 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  25 54(sub) 54(all), aP(31, 0)    6.63   10.49   15.67  72.25  79.48  74.86 pr:    995.17, r:     995.17
UM TTTSOLUTION  3:  26 41(sub) 36(all), aP(44, 0)    6.59   16.11   31.03 102.32  93.83  90.81 pr:   3210.90, r:    3210.90
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  27 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  28 54(sub) 54(all), aP(31, 0)    6.63   10.49   15.67  72.25  79.48  74.86 pr:    995.17, r:     995.17
UM TTTSOLUTION  3:  29 41(sub) 36(all), aP(44, 0)    6.59   16.11   31.03 102.32  93.83  90.81 pr:   3210.90, r:    3210.90
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  30 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  31 54(sub) 54(all), aP(31, 0)    6.63   10.49   15.67  72.25  79.48  74.86 pr:    995.17, r:     995.17
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  32 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  33 54(sub) 54(all), aP(31, 0)    6.63   10.49   15.67  72.25  79.48  74.86 pr:    995.17, r:     995.17
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  34 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  35 68(sub) 56(all), mP(33, 1)    6.54    7.92   18.90  89.90  93.12  90.48 pr:    977.85, r:     977.85
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  37 68(sub) 56(all), mP(33, 1)    6.54    7.92   18.90  89.90  93.12  90.48 pr:    977.85, r:     977.85
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  38 68(sub) 56(all), mP(33, 1)    6.54    7.92   18.90  89.90  93.12  90.48 pr:    977.85, r:     977.85
UM TTTSOLUTION  2:  39 64(sub) 52(all), mI(41, 2)    6.56    8.06   18.77  89.77  93.05  89.58 pr:    495.59, r:     991.19
Peak table: 156(sub) 156(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.54     7.92    18.90    89.90    93.12    90.48 prim:    977.85, red:     977.85
UM TTTSOLUTION  1:  40 68(sub) 56(all), mP(33, 1)    6.54    7.92   18.90  89.90  93.12  90.48 pr:    977.85, r:     977.85
UM TTTSOLUTION  2:  41 64(sub) 52(all), mI(41, 2)    6.56    8.06   18.77  89.77  93.05  89.58 pr:    495.59, r:     991.19
Peak table: 156(sub) 156(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.54     7.92    18.90    89.90    93.12    90.48 prim:    977.85, red:     977.85
UM TTTSOLUTION  1:  42 68(sub) 56(all), mP(33, 1)    6.54    7.92   18.90  89.90  93.12  90.48 pr:    977.85, r:     977.85
UM TTTSOLUTION  2:  43 64(sub) 52(all), mI(41, 2)    6.56    8.06   18.77  89.77  93.05  89.58 pr:    495.59, r:     991.19
Peak table: 156(sub) 156(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.54     7.92    18.90    89.90    93.12    90.48 prim:    977.85, red:     977.85
UM TTTSOLUTION  1:  44 68(sub) 56(all), mP(33, 1)    6.54    7.92   18.90  89.90  93.12  90.48 pr:    977.85, r:     977.85
UM TTTSOLUTION  2:  45 64(sub) 52(all), mI(41, 2)    6.56    8.06   18.77  89.77  93.05  89.58 pr:    495.59, r:     991.19
Peak table: 156(sub) 156(all)
Best cell:    68 indexed, Niggli mP(33, 1):     6.54     7.92    18.90    89.90    93.12    90.48 prim:    977.85, red:     977.85
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
Make subset: 0.00001
Make T-vectors: 0.05475
Make unit cell: 0.24693
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
   UB - matrix:
      -0.000020    0.001350   -0.001202   (  0.000007    0.000016    0.000003 )
       0.002475   -0.002207   -0.000481   (  0.000006    0.000013    0.000002 )
      -0.002937   -0.001833   -0.000303   (  0.000008    0.000018    0.000003 )
   M - matrix:
       0.000014    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       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:
       6.61(2)  8.09(3) 18.96(4)       
      90.8(2)  86.2(2)  91.4(3)  
      V = 1011(6) 
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
   UB - matrix:
      -0.000000    0.001307   -0.001193   (  0.000006    0.000008    0.000002 )
       0.002435   -0.002118   -0.000497   (  0.000012    0.000016    0.000003 )
      -0.002926   -0.001857   -0.000300   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000014    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       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:
       6.61(2)  8.09(3) 18.96(4)       
      90.8(2)  86.2(2)  91.4(3)  
      V = 1011(6) 
UB fit with 56 obs out of 156 (total:156,skipped:0) (35.90%)
   UB - matrix:
      -0.000001    0.001306   -0.001193   (  0.000006    0.000008    0.000002 )
       0.002431   -0.002120   -0.000498   (  0.000012    0.000016    0.000003 )
      -0.002927   -0.001857   -0.000301   (  0.000011    0.000014    0.000003 )
   M - matrix:
       0.000014    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       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:
       6.61(2)  8.08(3) 18.95(4)       
      90.9(2)  86.2(2)  91.4(3)  
      V = 1010(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
   UB - matrix:
      -0.000000    0.001307   -0.001193   (  0.000006    0.000008    0.000002 )
       0.002435   -0.002118   -0.000497   (  0.000012    0.000016    0.000003 )
      -0.002926   -0.001857   -0.000300   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000014    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       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:
       6.61(2)  8.09(3) 18.96(4)       
      90.8(2)  86.2(2)  91.4(3)  
      V = 1011(6) 
   No constraint
   UB - matrix:
      -0.000000   -0.001307    0.001193   (  0.000006    0.000008    0.000002 )
       0.002435    0.002118    0.000497   (  0.000012    0.000016    0.000003 )
      -0.002926    0.001857    0.000300   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000000   -0.001307    0.001193   (  0.000006    0.000008    0.000002 )
       0.002435    0.002118    0.000497   (  0.000012    0.000016    0.000003 )
      -0.002926    0.001857    0.000300   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000013   -0.000002    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 156 (total:156,skipped:0) (35.90%)
    unit cell:
       6.61(2)  8.09(3) 18.96(4)       
      90.8(2)  93.8(2)  88.6(3)  
      V = 1011(6) 
    unit cell:
        6.47(7)   9.4(3) 17.97(12)       
      103(2)    102(1)   74(2)     
      V = 1011(30) 
   No constraint
   UB - matrix:
       0.000017   -0.001295    0.001190   (  0.000010    0.000014    0.000003 )
       0.002410    0.002109    0.000500   (  0.000012    0.000018    0.000004 )
      -0.002943    0.001854    0.000301   (  0.000011    0.000016    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000017   -0.001295    0.001190   (  0.000010    0.000014    0.000003 )
       0.002410    0.002109    0.000500   (  0.000012    0.000018    0.000004 )
      -0.002943    0.001854    0.000301   (  0.000011    0.000016    0.000003 )
   M - matrix:
       0.000014   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    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 64 obs out of 141 (total:141,skipped:0) (45.39%)
    unit cell:
       6.62(3)  8.12(3) 18.98(6)       
      91.1(3)  93.9(3)  88.0(3)  
      V = 1017(7) 
    unit cell:
       6.52(7)  8.4(3) 18.73(12)       
      93(2)    94(1)   86(2)     
      V = 1017(30) 
   No constraint
   UB - matrix:
       0.000017   -0.001295    0.001190   (  0.000010    0.000014    0.000003 )
       0.002410    0.002109    0.000500   (  0.000012    0.000018    0.000004 )
      -0.002943    0.001854    0.000301   (  0.000011    0.000016    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000017   -0.001295    0.001190   (  0.000010    0.000014    0.000003 )
       0.002410    0.002109    0.000500   (  0.000012    0.000018    0.000004 )
      -0.002943    0.001854    0.000301   (  0.000011    0.000016    0.000003 )
   M - matrix:
       0.000014   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    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 64 obs out of 141 (total:141,skipped:0) (45.39%)
    unit cell:
       6.62(3)  8.12(3) 18.98(6)       
      91.1(3)  93.9(3)  88.0(3)  
      V = 1017(7) 
    unit cell:
       6.52(7)  8.4(3) 18.73(12)       
      93(2)    94(1)   86(2)     
      V = 1017(30) 
   No constraint
   UB - matrix:
       0.000017   -0.001295    0.001190   (  0.000010    0.000014    0.000003 )
       0.002410    0.002109    0.000500   (  0.000012    0.000018    0.000004 )
      -0.002943    0.001854    0.000301   (  0.000011    0.000016    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000017   -0.001295    0.001190   (  0.000010    0.000014    0.000003 )
       0.002410    0.002109    0.000500   (  0.000012    0.000018    0.000004 )
      -0.002943    0.001854    0.000301   (  0.000011    0.000016    0.000003 )
   M - matrix:
       0.000014   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    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 64 obs out of 141 (total:141,skipped:0) (45.39%)
    unit cell:
       6.62(3)  8.12(3) 18.98(6)       
      91.1(3)  93.9(3)  88.0(3)  
      V = 1017(7) 
    unit cell:
       6.52(7)  8.4(3) 18.73(12)       
      93(2)    94(1)   86(2)     
      V = 1017(30) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:19 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:19 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 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 12:08:19 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 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 1726740499!
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 20(sub) 30(all), mC(27, 2)    5.59    2.34    6.71  90.62 109.01  89.27 pr:     41.49, r:      82.99
Peak table: 156(sub) 156(all)
Best cell:    20 indexed, Niggli mC(27, 2):     5.59     2.34     6.71    90.62   109.01    89.27 prim:     41.49, red:      82.99
UM TTTSOLUTION  1:   2 20(sub) 30(all), mC(27, 2)    5.59    2.34    6.71  90.62 109.01  89.27 pr:     41.49, r:      82.99
UM TTTSOLUTION  2:   3 21(sub) 22(all), aP(31, 0)   10.56   15.90   41.01  85.51  89.54  82.12 pr:   6802.14, r:    6802.14
UM TTTSOLUTION  3:   4 22(sub) 18(all), mI(43, 2)    2.16  103.52    7.50  89.53  97.26  90.21 pr:    833.93, r:    1667.86
Peak table: 156(sub) 156(all)
Best cell:    20 indexed, Niggli mC(27, 2):     5.59     2.34     6.71    90.62   109.01    89.27 prim:     41.49, red:      82.99
UM TTTSOLUTION  1:   5 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
UM TTTSOLUTION  2:   6 24(sub) 28(all), aP(44, 0)    6.67   10.32   55.06  92.35  92.20 107.41 pr:   3607.40, r:    3607.40
Peak table: 156(sub) 156(all)
Best cell:    34 indexed, Niggli aP(44, 0):     6.65    10.38    65.61    91.92    90.67   106.42 prim:   4344.87, red:    4344.87
UM TTTSOLUTION  1:   7 36(sub) 48(all), mI(37, 2)    8.00    6.46   18.50  89.23  91.55  89.81 pr:    477.72, r:     955.44
UM TTTSOLUTION  2:   8 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
Peak table: 156(sub) 156(all)
Best cell:    36 indexed, Niggli mI(37, 2):     8.00     6.46    18.50    89.23    91.55    89.81 prim:    477.72, red:     955.44
UM TTTSOLUTION  1:   9 47(sub) 42(all), mI(43, 2)    6.36   18.38    8.19  89.34  91.10  90.26 pr:    478.73, r:     957.46
UM TTTSOLUTION  2:  10 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    47 indexed, Niggli mI(43, 2):     6.36    18.38     8.19    89.34    91.10    90.26 prim:    478.73, red:     957.46
UM TTTSOLUTION  1:  11 54(sub) 44(all), mI(43, 2)    6.47   18.39    8.13  89.79  91.50  89.33 pr:    484.01, r:     968.02
UM TTTSOLUTION  2:  12 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    54 indexed, Niggli mI(43, 2):     6.47    18.39     8.13    89.79    91.50    89.33 prim:    484.01, red:     968.02
UM TTTSOLUTION  1:  13 54(sub) 44(all), mI(43, 2)    6.47   18.39    8.13  89.79  91.50  89.33 pr:    484.01, r:     968.02
UM TTTSOLUTION  2:  14 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    54 indexed, Niggli mI(43, 2):     6.47    18.39     8.13    89.79    91.50    89.33 prim:    484.01, red:     968.02
UM TTTSOLUTION  1:  15 54(sub) 44(all), mI(43, 2)    6.47   18.39    8.13  89.79  91.50  89.33 pr:    484.01, r:     968.02
UM TTTSOLUTION  2:  16 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    54 indexed, Niggli mI(43, 2):     6.47    18.39     8.13    89.79    91.50    89.33 prim:    484.01, red:     968.02
UM TTTSOLUTION  1:  17 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.51    10.45    15.58    99.60   101.22   106.68 prim:    967.83, red:     967.83
UM TTTSOLUTION  1:  18 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.51    10.45    15.58    99.60   101.22   106.68 prim:    967.83, red:     967.83
Peak table: 156(sub) 156(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  19 27(sub) 46(all), aP(44, 0)    6.29    7.73   10.12 108.66 107.30  94.24 pr:    437.36, r:     437.36
UM TTTSOLUTION  2:  20 24(sub) 26(all), aP(44, 0)    3.33    3.95    4.97  91.92 106.46 107.07 pr:     59.46, r:      59.46
Peak table: 156(sub) 156(all)
Best cell:    27 indexed, Niggli aP(44, 0):     6.29     7.73    10.12   108.66   107.30    94.24 prim:    437.36, red:     437.36
UM TTTSOLUTION  1:  21 27(sub) 46(all), aP(44, 0)    6.29    7.73   10.12 108.66 107.30  94.24 pr:    437.36, r:     437.36
UM TTTSOLUTION  2:  22 24(sub) 26(all), aP(44, 0)    3.33    3.95    4.97  91.92 106.46 107.07 pr:     59.46, r:      59.46
UM TTTSOLUTION  3:  23 22(sub) 18(all), mC(39, 2)   84.90    6.48   53.04  90.50 107.69  89.20 pr:  13899.19, r:   27798.38
Peak table: 156(sub) 156(all)
Best cell:    27 indexed, Niggli aP(44, 0):     6.29     7.73    10.12   108.66   107.30    94.24 prim:    437.36, red:     437.36
UM TTTSOLUTION  1:  24 27(sub) 46(all), aP(44, 0)    6.29    7.73   10.12 108.66 107.30  94.24 pr:    437.36, r:     437.36
UM TTTSOLUTION  2:  25 24(sub) 26(all), aP(44, 0)    3.33    3.95    4.97  91.92 106.46 107.07 pr:     59.46, r:      59.46
UM TTTSOLUTION  3:  26 22(sub) 18(all), mC(39, 2)   84.90    6.48   53.04  90.50 107.69  89.20 pr:  13899.19, r:   27798.38
Peak table: 156(sub) 156(all)
Best cell:    27 indexed, Niggli aP(44, 0):     6.29     7.73    10.12   108.66   107.30    94.24 prim:    437.36, red:     437.36
UM TTTSOLUTION  1:  27 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    50 indexed, Niggli aP(31, 0):     6.61    10.60    15.58    73.44    79.71    75.52 prim:   1006.33, red:    1006.33
UM TTTSOLUTION  1:  28 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  29 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  30 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  31 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  32 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  33 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  34 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  35 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  37 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  38 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  39 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  41 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  42 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  43 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  45 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
UM TTTSOLUTION  1:  46 48(sub) 54(all), mI(41, 2)    6.58    7.95   18.95  89.66  93.56  90.29 pr:    494.60, r:     989.21
UM TTTSOLUTION  2:  47 50(sub) 52(all), aP(31, 0)    6.61   10.60   15.58  73.44  79.71  75.52 pr:   1006.33, r:    1006.33
UM TTTSOLUTION  3:  48 43(sub) 48(all), aP(31, 0)   10.97   15.63   24.66  74.62  85.83  79.83 pr:   4012.70, r:    4012.70
UM TTTSOLUTION  4:  49 42(sub) 38(all), mP(35, 1)   17.04    6.45   20.09  90.71 113.28  90.87 pr:   2027.81, r:    2027.81
UM TTTSOLUTION  5:  50 47(sub) 38(all), aP(31, 0)   10.48   16.31   19.34  72.10  75.62  81.85 pr:   3040.10, r:    3040.10
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli mI(41, 2):     6.58     7.95    18.95    89.66    93.56    90.29 prim:    494.60, red:     989.21
Make subset: 0.00001
Make T-vectors: 0.05447
Make unit cell: 0.28071
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 156 (total:156,skipped:0) (47.44%)
   UB - matrix:
      -0.001207   -0.002536    0.002392   (  0.000010    0.000014    0.000003 )
       0.001960    0.001688    0.000984   (  0.000012    0.000018    0.000004 )
      -0.003232    0.001548    0.000599   (  0.000011    0.000016    0.000003 )
   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:
       6.61(3)  8.06(3) 10.59(4)       
      68.0(4)  74.8(4)  88.8(4)  
      V = 503(4) 
UB fit with 74 obs out of 156 (total:156,skipped:0) (47.44%)
   UB - matrix:
      -0.001198   -0.002511    0.002389   (  0.000012    0.000015    0.000005 )
       0.001937    0.001631    0.000997   (  0.000013    0.000016    0.000006 )
      -0.003230    0.001553    0.000604   (  0.000016    0.000020    0.000007 )
   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:
       6.61(3)  8.06(3) 10.59(4)       
      68.0(4)  74.8(4)  88.8(4)  
      V = 503(4) 
UB fit with 74 obs out of 156 (total:156,skipped:0) (47.44%)
   UB - matrix:
      -0.001198   -0.002511    0.002389   (  0.000012    0.000015    0.000005 )
       0.001937    0.001631    0.000997   (  0.000013    0.000016    0.000006 )
      -0.003230    0.001553    0.000604   (  0.000016    0.000020    0.000007 )
   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:
       6.61(3)  8.06(3) 10.59(4)       
      68.0(4)  74.8(4)  88.8(4)  
      V = 503(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 156 (total:156,skipped:0) (47.44%)
   UB - matrix:
      -0.001198   -0.002511    0.002389   (  0.000012    0.000015    0.000005 )
       0.001937    0.001631    0.000997   (  0.000013    0.000016    0.000006 )
      -0.003230    0.001553    0.000604   (  0.000016    0.000020    0.000007 )
   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:
       6.61(3)  8.06(3) 10.59(4)       
      68.0(4)  74.8(4)  88.8(4)  
      V = 503(4) 
   No constraint
   UB - matrix:
       0.000007   -0.001316   -0.001193   (  0.000006    0.000008    0.000002 )
      -0.002431    0.002124   -0.000499   (  0.000013    0.000016    0.000003 )
       0.002917    0.001867   -0.000298   (  0.000012    0.000015    0.000003 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000007   -0.001316   -0.001193   (  0.000006    0.000008    0.000002 )
      -0.002431    0.002124   -0.000499   (  0.000013    0.000016    0.000003 )
       0.002917    0.001867   -0.000298   (  0.000012    0.000015    0.000003 )
   M - matrix:
       0.000013    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000007   -0.000001   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
    unit cell:
       6.63(3)  8.05(3) 18.96(4)       
      89.3(2)  93.8(2)  91.4(3)  
      V = 1009(6) 
    unit cell:
       6.51(8)   9.2(3)  18.06(13)       
      78(2)    102(1)   105(3)     
      V = 1009(40) 
   No constraint
   UB - matrix:
       0.000001   -0.001321   -0.001194   (  0.000010    0.000015    0.000003 )
      -0.002419    0.002123   -0.000498   (  0.000012    0.000018    0.000004 )
       0.002939    0.001860   -0.000300   (  0.000011    0.000017    0.000003 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000001   -0.001321   -0.001194   (  0.000010    0.000015    0.000003 )
      -0.002419    0.002123   -0.000498   (  0.000012    0.000018    0.000004 )
       0.002939    0.001860   -0.000300   (  0.000011    0.000017    0.000003 )
   M - matrix:
       0.000014    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000008   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 141 (total:141,skipped:0) (45.39%)
    unit cell:
       6.61(3)  8.06(3) 18.95(6)       
      89.4(3)  93.7(3)  91.6(3)  
      V = 1006(7) 
    unit cell:
       6.48(8)  8.4(3) 18.55(12)       
      87(2)    95(1)   95(2)     
      V = 1006(30) 
   No constraint
   UB - matrix:
       0.000001   -0.001321   -0.001194   (  0.000010    0.000015    0.000003 )
      -0.002419    0.002123   -0.000498   (  0.000012    0.000018    0.000004 )
       0.002939    0.001860   -0.000300   (  0.000011    0.000017    0.000003 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000001   -0.001321   -0.001194   (  0.000010    0.000015    0.000003 )
      -0.002419    0.002123   -0.000498   (  0.000012    0.000018    0.000004 )
       0.002939    0.001860   -0.000300   (  0.000011    0.000017    0.000003 )
   M - matrix:
       0.000014    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000008   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 141 (total:141,skipped:0) (45.39%)
    unit cell:
       6.61(3)  8.06(3) 18.95(6)       
      89.4(3)  93.7(3)  91.6(3)  
      V = 1006(7) 
    unit cell:
       6.48(8)  8.4(3) 18.55(12)       
      87(2)    95(1)   95(2)     
      V = 1006(30) 
   No constraint
   UB - matrix:
       0.000001   -0.001321   -0.001194   (  0.000010    0.000015    0.000003 )
      -0.002419    0.002123   -0.000498   (  0.000012    0.000018    0.000004 )
       0.002939    0.001860   -0.000300   (  0.000011    0.000017    0.000003 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000001   -0.001321   -0.001194   (  0.000010    0.000015    0.000003 )
      -0.002419    0.002123   -0.000498   (  0.000012    0.000018    0.000004 )
       0.002939    0.001860   -0.000300   (  0.000011    0.000017    0.000003 )
   M - matrix:
       0.000014    0.000001    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000008   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 141 (total:141,skipped:0) (45.39%)
    unit cell:
       6.61(3)  8.06(3) 18.95(6)       
      89.4(3)  93.7(3)  91.6(3)  
      V = 1006(7) 
    unit cell:
       6.48(8)  8.4(3) 18.55(12)       
      87(2)    95(1)   95(2)     
      V = 1006(30) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:19 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:19 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: 423 peaks in the peak location table
423 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 12:08:19 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 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 1726740499!
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 21(sub) 28(all), aP(31, 0)    2.43    2.87    6.43  79.80  79.43  66.80 pr:     40.25, r:      40.25
UM TTTSOLUTION  2:   2 23(sub) 22(all), aP(44, 0)   10.50   15.82   15.95 110.75  90.79  96.74 pr:   2456.66, r:    2456.66
Peak table: 156(sub) 156(all)
Best cell:    21 indexed, Niggli aP(31, 0):     2.43     2.87     6.43    79.80    79.43    66.80 prim:     40.25, red:      40.25
UM TTTSOLUTION  1:   3 23(sub) 22(all), aP(44, 0)   10.50   15.82   15.95 110.75  90.79  96.74 pr:   2456.66, r:    2456.66
UM TTTSOLUTION  2:   4 24(sub) 22(all), aP(44, 0)   10.57   15.75   31.77 104.32  91.52  96.65 pr:   5082.21, r:    5082.21
UM TTTSOLUTION  3:   5 22(sub) 18(all), mI(43, 2)    2.16  103.52    7.50  89.53  97.26  90.21 pr:    833.93, r:    1667.86
Peak table: 156(sub) 156(all)
Best cell:    23 indexed, Niggli aP(44, 0):    10.50    15.82    15.95   110.75    90.79    96.74 prim:   2456.66, red:    2456.66
UM TTTSOLUTION  1:   6 31(sub) 36(all), aP(44, 0)    6.52   10.38   15.41  99.98  99.91 106.48 pr:    957.57, r:     957.57
UM TTTSOLUTION  2:   7 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
UM TTTSOLUTION  3:   8 24(sub) 28(all), aP(44, 0)    6.67   10.32   55.06  92.35  92.20 107.41 pr:   3607.40, r:    3607.40
UM TTTSOLUTION  4:   9 24(sub) 22(all), aP(44, 0)   10.57   15.75   31.77 104.32  91.52  96.65 pr:   5082.21, r:    5082.21
Peak table: 156(sub) 156(all)
Best cell:    31 indexed, Niggli aP(44, 0):     6.52    10.38    15.41    99.98    99.91   106.48 prim:    957.57, red:     957.57
UM TTTSOLUTION  1:  10 36(sub) 48(all), mI(37, 2)    8.00    6.46   18.50  89.23  91.55  89.81 pr:    477.72, r:     955.44
UM TTTSOLUTION  2:  11 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
Peak table: 156(sub) 156(all)
Best cell:    36 indexed, Niggli mI(37, 2):     8.00     6.46    18.50    89.23    91.55    89.81 prim:    477.72, red:     955.44
UM TTTSOLUTION  1:  12 47(sub) 42(all), mI(43, 2)    6.36   18.38    8.19  89.34  91.10  90.26 pr:    478.73, r:     957.46
UM TTTSOLUTION  2:  13 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
UM TTTSOLUTION  3:  14 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
Peak table: 156(sub) 156(all)
Best cell:    47 indexed, Niggli mI(43, 2):     6.36    18.38     8.19    89.34    91.10    90.26 prim:    478.73, red:     957.46
UM TTTSOLUTION  1:  15 47(sub) 42(all), mI(43, 2)    6.36   18.38    8.19  89.34  91.10  90.26 pr:    478.73, r:     957.46
UM TTTSOLUTION  2:  16 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
UM TTTSOLUTION  3:  17 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
Peak table: 156(sub) 156(all)
Best cell:    47 indexed, Niggli mI(43, 2):     6.36    18.38     8.19    89.34    91.10    90.26 prim:    478.73, red:     957.46
UM TTTSOLUTION  1:  18 47(sub) 42(all), mI(43, 2)    6.36   18.38    8.19  89.34  91.10  90.26 pr:    478.73, r:     957.46
UM TTTSOLUTION  2:  19 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
UM TTTSOLUTION  3:  20 34(sub) 32(all), aP(44, 0)    6.65   10.38   65.61  91.92  90.67 106.42 pr:   4344.87, r:    4344.87
Peak table: 156(sub) 156(all)
Best cell:    47 indexed, Niggli mI(43, 2):     6.36    18.38     8.19    89.34    91.10    90.26 prim:    478.73, red:     957.46
UM TTTSOLUTION  1:  21 47(sub) 42(all), mI(43, 2)    6.36   18.38    8.19  89.34  91.10  90.26 pr:    478.73, r:     957.46
UM TTTSOLUTION  2:  22 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    47 indexed, Niggli mI(43, 2):     6.36    18.38     8.19    89.34    91.10    90.26 prim:    478.73, red:     957.46
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  23 47(sub) 42(all), mI(43, 2)    6.36   18.38    8.19  89.34  91.10  90.26 pr:    478.73, r:     957.46
UM TTTSOLUTION  2:  24 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    47 indexed, Niggli mI(43, 2):     6.36    18.38     8.19    89.34    91.10    90.26 prim:    478.73, red:     957.46
UM TTTSOLUTION  1:  25 45(sub) 40(all), aP(44, 0)    6.51   10.45   15.58  99.60 101.22 106.68 pr:    967.83, r:     967.83
Peak table: 156(sub) 156(all)
Best cell:    45 indexed, Niggli aP(44, 0):     6.51    10.45    15.58    99.60   101.22   106.68 prim:    967.83, red:     967.83
Peak table: 156(sub) 156(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  26 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
Peak table: 156(sub) 156(all)
Best cell:    33 indexed, Niggli mC(30, 2):     7.76   104.49     6.53    90.90    91.65    89.06 prim:   2645.10, red:    5290.20
UM TTTSOLUTION  1:  27 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
Peak table: 156(sub) 156(all)
Best cell:    33 indexed, Niggli mC(30, 2):     7.76   104.49     6.53    90.90    91.65    89.06 prim:   2645.10, red:    5290.20
UM TTTSOLUTION  1:  28 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
Peak table: 156(sub) 156(all)
Best cell:    33 indexed, Niggli mC(30, 2):     7.76   104.49     6.53    90.90    91.65    89.06 prim:   2645.10, red:    5290.20
UM TTTSOLUTION  1:  29 41(sub) 50(all), aP(44, 0)    6.56    7.37   10.60 100.56  98.44  93.33 pr:    496.37, r:     496.37
UM TTTSOLUTION  2:  30 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
Peak table: 156(sub) 156(all)
Best cell:    41 indexed, Niggli aP(44, 0):     6.56     7.37    10.60   100.56    98.44    93.33 prim:    496.37, red:     496.37
UM TTTSOLUTION  1:  31 41(sub) 54(all), mI(41, 2)    6.59    7.85   18.95  89.48  93.87  89.68 pr:    488.77, r:     977.53
UM TTTSOLUTION  2:  32 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
UM TTTSOLUTION  3:  33 32(sub) 26(all), aP(44, 0)    5.75    5.79    6.20 109.53 117.13  91.57 pr:    169.05, r:     169.05
Peak table: 156(sub) 156(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.59     7.85    18.95    89.48    93.87    89.68 prim:    488.77, red:     977.53
UM TTTSOLUTION  1:  34 41(sub) 54(all), mI(41, 2)    6.59    7.85   18.95  89.48  93.87  89.68 pr:    488.77, r:     977.53
UM TTTSOLUTION  2:  35 36(sub) 30(all), aP(44, 0)    6.46    6.50   14.26  95.70  92.67  97.16 pr:    589.67, r:     589.67
UM TTTSOLUTION  3:  36 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
UM TTTSOLUTION  4:  37 32(sub) 26(all), aP(44, 0)    5.75    5.79    6.20 109.53 117.13  91.57 pr:    169.05, r:     169.05
Peak table: 156(sub) 156(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.59     7.85    18.95    89.48    93.87    89.68 prim:    488.77, red:     977.53
UM TTTSOLUTION  1:  38 41(sub) 54(all), mI(41, 2)    6.59    7.85   18.95  89.48  93.87  89.68 pr:    488.77, r:     977.53
UM TTTSOLUTION  2:  39 36(sub) 30(all), aP(44, 0)    6.46    6.50   14.26  95.70  92.67  97.16 pr:    589.67, r:     589.67
UM TTTSOLUTION  3:  40 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
UM TTTSOLUTION  4:  41 32(sub) 26(all), aP(44, 0)    5.75    5.79    6.20 109.53 117.13  91.57 pr:    169.05, r:     169.05
Peak table: 156(sub) 156(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.59     7.85    18.95    89.48    93.87    89.68 prim:    488.77, red:     977.53
UM TTTSOLUTION  1:  42 41(sub) 54(all), mI(41, 2)    6.59    7.85   18.95  89.48  93.87  89.68 pr:    488.77, r:     977.53
UM TTTSOLUTION  2:  43 36(sub) 30(all), aP(44, 0)    6.46    6.50   14.26  95.70  92.67  97.16 pr:    589.67, r:     589.67
UM TTTSOLUTION  3:  44 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
UM TTTSOLUTION  4:  45 32(sub) 26(all), aP(44, 0)    5.75    5.79    6.20 109.53 117.13  91.57 pr:    169.05, r:     169.05
Peak table: 156(sub) 156(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.59     7.85    18.95    89.48    93.87    89.68 prim:    488.77, red:     977.53
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  46 41(sub) 54(all), mI(41, 2)    6.59    7.85   18.95  89.48  93.87  89.68 pr:    488.77, r:     977.53
UM TTTSOLUTION  2:  47 36(sub) 30(all), aP(44, 0)    6.46    6.50   14.26  95.70  92.67  97.16 pr:    589.67, r:     589.67
UM TTTSOLUTION  3:  48 33(sub) 28(all), mC(30, 2)    7.76  104.49    6.53  90.90  91.65  89.06 pr:   2645.10, r:    5290.20
UM TTTSOLUTION  4:  49 32(sub) 26(all), aP(44, 0)    5.75    5.79    6.20 109.53 117.13  91.57 pr:    169.05, r:     169.05
Peak table: 156(sub) 156(all)
Best cell:    41 indexed, Niggli mI(41, 2):     6.59     7.85    18.95    89.48    93.87    89.68 prim:    488.77, red:     977.53
UM TTTSOLUTION  1:  50 48(sub) 58(all), aP(31, 0)    6.61   10.50   15.82  73.58  79.11  74.49 pr:   1006.59, r:    1006.59
UM TTTSOLUTION  2:  51 41(sub) 54(all), mI(41, 2)    6.59    7.85   18.95  89.48  93.87  89.68 pr:    488.77, r:     977.53
UM TTTSOLUTION  3:  52 36(sub) 30(all), aP(44, 0)    6.46    6.50   14.26  95.70  92.67  97.16 pr:    589.67, r:     589.67
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli aP(31, 0):     6.61    10.50    15.82    73.58    79.11    74.49 prim:   1006.59, red:    1006.59
UM TTTSOLUTION  1:  53 48(sub) 58(all), aP(31, 0)    6.61   10.50   15.82  73.58  79.11  74.49 pr:   1006.59, r:    1006.59
UM TTTSOLUTION  2:  54 41(sub) 54(all), mI(41, 2)    6.59    7.85   18.95  89.48  93.87  89.68 pr:    488.77, r:     977.53
UM TTTSOLUTION  3:  55 36(sub) 30(all), aP(44, 0)    6.46    6.50   14.26  95.70  92.67  97.16 pr:    589.67, r:     589.67
Peak table: 156(sub) 156(all)
Best cell:    48 indexed, Niggli aP(31, 0):     6.61    10.50    15.82    73.58    79.11    74.49 prim:   1006.59, red:    1006.59
UM TTTSOLUTION  1:  56 60(sub) 58(all), mP(33, 1)    6.56    7.88   18.98  90.92  93.79  90.42 pr:    978.96, r:     978.96
Peak table: 156(sub) 156(all)
Best cell:    60 indexed, Niggli mP(33, 1):     6.56     7.88    18.98    90.92    93.79    90.42 prim:    978.96, red:     978.96
UM TTTSOLUTION  1:  57 60(sub) 58(all), mP(33, 1)    6.56    7.88   18.98  90.92  93.79  90.42 pr:    978.96, r:     978.96
Peak table: 156(sub) 156(all)
Best cell:    60 indexed, Niggli mP(33, 1):     6.56     7.88    18.98    90.92    93.79    90.42 prim:    978.96, red:     978.96
UM TTTSOLUTION  1:  58 60(sub) 58(all), mP(33, 1)    6.56    7.88   18.98  90.92  93.79  90.42 pr:    978.96, r:     978.96
UM TTTSOLUTION  2:  59 42(sub) 38(all), mP(35, 1)   17.04    6.45   20.09  90.71 113.28  90.87 pr:   2027.81, r:    2027.81
UM TTTSOLUTION  3:  60 47(sub) 38(all), aP(31, 0)   10.48   16.31   19.34  72.10  75.62  81.85 pr:   3040.10, r:    3040.10
Peak table: 156(sub) 156(all)
Best cell:    60 indexed, Niggli mP(33, 1):     6.56     7.88    18.98    90.92    93.79    90.42 prim:    978.96, red:     978.96
Make subset: 0.00001
Make T-vectors: 0.05548
Make unit cell: 0.26234
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
   UB - matrix:
      -0.000016   -0.001318    0.001195   (  0.000010    0.000015    0.000003 )
       0.002502    0.002210    0.000490   (  0.000012    0.000018    0.000004 )
      -0.002906    0.001875    0.000299   (  0.000011    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 )
    unit cell:
       6.58(3)  7.99(3) 19.01(4)       
      91.3(2)  94.0(2)  89.4(3)  
      V = 997(6) 
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
   UB - matrix:
       0.000009   -0.001290    0.001192   (  0.000008    0.000010    0.000002 )
       0.002469    0.002173    0.000493   (  0.000012    0.000016    0.000003 )
      -0.002917    0.001871    0.000300   (  0.000013    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 )
    unit cell:
       6.58(3)  7.99(3) 19.01(4)       
      91.3(2)  94.0(2)  89.4(3)  
      V = 997(6) 
UB fit with 58 obs out of 156 (total:156,skipped:0) (37.18%)
   UB - matrix:
       0.000024   -0.001271    0.001189   (  0.000008    0.000011    0.000002 )
       0.002451    0.002147    0.000496   (  0.000012    0.000016    0.000003 )
      -0.002913    0.001875    0.000299   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000014   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -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:
       6.61(3)  8.05(3) 19.03(5)       
      91.7(2)  94.3(2)  88.8(3)  
      V = 1009(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 54 obs out of 156 (total:156,skipped:0) (34.62%)
   UB - matrix:
       0.000009   -0.001290    0.001192   (  0.000008    0.000010    0.000002 )
       0.002469    0.002173    0.000493   (  0.000012    0.000016    0.000003 )
      -0.002917    0.001871    0.000300   (  0.000013    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 )
    unit cell:
       6.58(3)  7.99(3) 19.01(4)       
      91.3(2)  94.0(2)  89.4(3)  
      V = 997(6) 
   No constraint
   UB - matrix:
       0.000009   -0.001290    0.001192   (  0.000008    0.000010    0.000002 )
       0.002469    0.002173    0.000493   (  0.000012    0.000016    0.000003 )
      -0.002917    0.001871    0.000300   (  0.000013    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:
       0.000009   -0.001290    0.001192   (  0.000008    0.000010    0.000002 )
       0.002469    0.002173    0.000493   (  0.000012    0.000016    0.000003 )
      -0.002917    0.001871    0.000300   (  0.000013    0.000017    0.000003 )
   M - matrix:
       0.000014   -0.000002    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000007    0.000000   (  0.000000    0.000001    0.000000 )
       0.000001    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 156 (total:156,skipped:0) (37.18%)
    unit cell:
       6.58(3)  7.99(3) 19.01(4)       
      91.3(2)  94.0(2)  89.4(3)  
      V = 997(6) 
    unit cell:
       6.47(6)  8.8(3) 18.29(9)       
      99(1)    99.2(8) 79(2)    
      V = 997(30) 
   No constraint
   UB - matrix:
      -0.000004   -0.001327    0.001194   (  0.000011    0.000015    0.000003 )
       0.002449    0.002166    0.000493   (  0.000013    0.000020    0.000003 )
      -0.002962    0.001827    0.000304   (  0.000013    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:
      -0.000004   -0.001327    0.001194   (  0.000011    0.000015    0.000003 )
       0.002449    0.002166    0.000493   (  0.000013    0.000020    0.000003 )
      -0.002962    0.001827    0.000304   (  0.000013    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 63 obs out of 142 (total:142,skipped:0) (44.37%)
    unit cell:
       6.54(3)  8.02(3) 18.94(6)       
      90.5(3)  93.4(3)  89.5(4)  
      V = 992(7) 
    unit cell:
       6.53(2)  8.04(8) 18.92(4)       
      90.0     92.8(3)  90.0     
      V = 992(11) 
   No constraint
   UB - matrix:
      -0.000015   -0.001343    0.001196   (  0.000010    0.000015    0.000003 )
       0.002439    0.002153    0.000494   (  0.000012    0.000018    0.000003 )
      -0.002951    0.001843    0.000302   (  0.000012    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:
      -0.000015   -0.001343    0.001196   (  0.000010    0.000015    0.000003 )
       0.002439    0.002153    0.000494   (  0.000012    0.000018    0.000003 )
      -0.002951    0.001843    0.000302   (  0.000012    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 63 obs out of 142 (total:142,skipped:0) (44.37%)
    unit cell:
       6.57(3)  8.00(3) 18.92(6)       
      90.2(3)  93.3(3)  89.2(3)  
      V = 993(7) 
    unit cell:
       6.52(2)  8.07(9) 18.90(4)       
      90.0     92.6(3)  90.0     
      V = 993(12) 
   No constraint
   UB - matrix:
      -0.000015   -0.001343    0.001196   (  0.000010    0.000015    0.000003 )
       0.002439    0.002153    0.000494   (  0.000012    0.000018    0.000003 )
      -0.002951    0.001843    0.000302   (  0.000012    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:
      -0.000015   -0.001343    0.001196   (  0.000010    0.000015    0.000003 )
       0.002439    0.002153    0.000494   (  0.000012    0.000018    0.000003 )
      -0.002951    0.001843    0.000302   (  0.000012    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 63 obs out of 142 (total:142,skipped:0) (44.37%)
    unit cell:
       6.57(3)  8.00(3) 18.92(6)       
      90.2(3)  93.3(3)  89.2(3)  
      V = 993(7) 
    unit cell:
       6.52(2)  8.07(9) 18.90(4)       
      90.0     92.6(3)  90.0     
      V = 993(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:20 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:20 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: 433 peaks in the peak location table
433 peak locations are merged to 145 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 145 unindexed peaks to the CrysAlis peak table (145 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:20 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 87 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 1726740500!
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 32(sub) 34(all), aP(31, 0)    8.09   14.36   30.25  89.74  84.31  73.83 pr:   3358.51, r:    3358.51
Peak table: 160(sub) 160(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.09    14.36    30.25    89.74    84.31    73.83 prim:   3358.51, red:    3358.51
UM TTTSOLUTION  1:   2 32(sub) 34(all), aP(31, 0)    8.09   14.36   30.25  89.74  84.31  73.83 pr:   3358.51, r:    3358.51
Peak table: 160(sub) 160(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.09    14.36    30.25    89.74    84.31    73.83 prim:   3358.51, red:    3358.51
UM TTTSOLUTION  1:   3 32(sub) 34(all), aP(31, 0)    8.09   14.36   30.25  89.74  84.31  73.83 pr:   3358.51, r:    3358.51
UM TTTSOLUTION  2:   4 25(sub) 26(all), aP(44, 0)    8.00   30.34   45.71  93.74  93.25  90.30 pr:  11047.15, r:   11047.15
UM TTTSOLUTION  3:   5 22(sub) 20(all), aP(44, 0)   31.51   36.80   47.39 105.09  97.13 111.82 pr:  47745.61, r:   47745.61
Peak table: 160(sub) 160(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.09    14.36    30.25    89.74    84.31    73.83 prim:   3358.51, red:    3358.51
UM TTTSOLUTION  1:   6 32(sub) 34(all), aP(31, 0)    8.09   14.36   30.25  89.74  84.31  73.83 pr:   3358.51, r:    3358.51
UM TTTSOLUTION  2:   7 31(sub) 28(all), aP(31, 0)    2.92    4.96    7.12  83.00  88.17  74.66 pr:     98.58, r:      98.58
UM TTTSOLUTION  3:   8 22(sub) 20(all), aP(44, 0)   31.51   36.80   47.39 105.09  97.13 111.82 pr:  47745.61, r:   47745.61
Peak table: 160(sub) 160(all)
Best cell:    32 indexed, Niggli aP(31, 0):     8.09    14.36    30.25    89.74    84.31    73.83 prim:   3358.51, red:    3358.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 34(sub) 44(all), mP(33, 1)    6.53    8.25    9.81  90.62 106.24  90.65 pr:    507.53, r:     507.53
UM TTTSOLUTION  2:  10 32(sub) 38(all), aP(44, 0)    6.50    8.11   34.94  94.63  91.24  90.32 pr:   1834.12, r:    1834.12
UM TTTSOLUTION  3:  11 32(sub) 34(all), aP(31, 0)    8.09   14.36   30.25  89.74  84.31  73.83 pr:   3358.51, r:    3358.51
UM TTTSOLUTION  4:  12 31(sub) 28(all), aP(31, 0)    2.92    4.96    7.12  83.00  88.17  74.66 pr:     98.58, r:      98.58
Peak table: 160(sub) 160(all)
Best cell:    34 indexed, Niggli mP(33, 1):     6.53     8.25     9.81    90.62   106.24    90.65 prim:    507.53, red:     507.53
UM TTTSOLUTION  1:  13 45(sub) 48(all), mI(41, 2)    6.59    7.97   18.92  89.72  93.45  89.43 pr:    496.32, r:     992.65
UM TTTSOLUTION  2:  14 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.50  93.74  90.61 pr:    993.46, r:     993.46
Peak table: 160(sub) 160(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.59     7.97    18.92    89.72    93.45    89.43 prim:    496.32, red:     992.65
UM TTTSOLUTION  1:  15 45(sub) 48(all), mI(41, 2)    6.59    7.97   18.92  89.72  93.45  89.43 pr:    496.32, r:     992.65
UM TTTSOLUTION  2:  16 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.50  93.74  90.61 pr:    993.46, r:     993.46
UM TTTSOLUTION  3:  17 39(sub) 40(all), mI(27, 2)   19.59    7.89   26.27  90.52 105.96  89.97 pr:   1951.05, r:    3902.10
Peak table: 160(sub) 160(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.59     7.97    18.92    89.72    93.45    89.43 prim:    496.32, red:     992.65
UM TTTSOLUTION  1:  18 45(sub) 48(all), mI(41, 2)    6.59    7.97   18.92  89.72  93.45  89.43 pr:    496.32, r:     992.65
UM TTTSOLUTION  2:  19 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.50  93.74  90.61 pr:    993.46, r:     993.46
UM TTTSOLUTION  3:  20 39(sub) 40(all), mI(27, 2)   19.59    7.89   26.27  90.52 105.96  89.97 pr:   1951.05, r:    3902.10
Peak table: 160(sub) 160(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.59     7.97    18.92    89.72    93.45    89.43 prim:    496.32, red:     992.65
UM TTTSOLUTION  1:  21 45(sub) 48(all), mI(41, 2)    6.59    7.97   18.92  89.72  93.45  89.43 pr:    496.32, r:     992.65
UM TTTSOLUTION  2:  22 56(sub) 50(all), mP(33, 1)    6.59    8.00   18.87  89.50  93.74  90.61 pr:    993.46, r:     993.46
UM TTTSOLUTION  3:  23 39(sub) 40(all), mI(27, 2)   19.59    7.89   26.27  90.52 105.96  89.97 pr:   1951.05, r:    3902.10
Peak table: 160(sub) 160(all)
Best cell:    45 indexed, Niggli mI(41, 2):     6.59     7.97    18.92    89.72    93.45    89.43 prim:    496.32, red:     992.65
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 52(sub) 54(all), mI(39, 2)   13.14    8.04   19.54  89.82 106.35  89.53 pr:    989.47, r:    1978.94
Peak table: 160(sub) 160(all)
Best cell:    52 indexed, Niggli mI(39, 2):    13.14     8.04    19.54    89.82   106.35    89.53 prim:    989.47, red:    1978.94
UM TTTSOLUTION  1:  25 52(sub) 54(all), mI(39, 2)   13.14    8.04   19.54  89.82 106.35  89.53 pr:    989.47, r:    1978.94
Peak table: 160(sub) 160(all)
Best cell:    52 indexed, Niggli mI(39, 2):    13.14     8.04    19.54    89.82   106.35    89.53 prim:    989.47, red:    1978.94
UM TTTSOLUTION  1:  26 52(sub) 54(all), mI(39, 2)   13.14    8.04   19.54  89.82 106.35  89.53 pr:    989.47, r:    1978.94
Peak table: 160(sub) 160(all)
Best cell:    52 indexed, Niggli mI(39, 2):    13.14     8.04    19.54    89.82   106.35    89.53 prim:    989.47, red:    1978.94
UM TTTSOLUTION  1:  27 52(sub) 54(all), mI(39, 2)   13.14    8.04   19.54  89.82 106.35  89.53 pr:    989.47, r:    1978.94
Peak table: 160(sub) 160(all)
Best cell:    52 indexed, Niggli mI(39, 2):    13.14     8.04    19.54    89.82   106.35    89.53 prim:    989.47, red:    1978.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 52(sub) 54(all), mI(39, 2)   13.14    8.04   19.54  89.82 106.35  89.53 pr:    989.47, r:    1978.94
Peak table: 160(sub) 160(all)
Best cell:    52 indexed, Niggli mI(39, 2):    13.14     8.04    19.54    89.82   106.35    89.53 prim:    989.47, red:    1978.94
UM TTTSOLUTION  1:  29 52(sub) 54(all), mI(39, 2)   13.14    8.04   19.54  89.82 106.35  89.53 pr:    989.47, r:    1978.94
Peak table: 160(sub) 160(all)
Best cell:    52 indexed, Niggli mI(39, 2):    13.14     8.04    19.54    89.82   106.35    89.53 prim:    989.47, red:    1978.94
Make subset: 0.00001
Make T-vectors: 0.02501
Make unit cell: 0.15196
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 160 (total:160,skipped:0) (36.25%)
   UB - matrix:
      -0.002547   -0.002406   -0.000598   (  0.000010    0.000015    0.000003 )
       0.001651   -0.000997   -0.001473   (  0.000012    0.000018    0.000003 )
       0.001511   -0.000625    0.001315   (  0.000012    0.000018    0.000003 )
   M - matrix:
       0.000011    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.13(4) 10.88(4)  13.16(6)       
      110.5(4)  91.1(4)  110.5(4)  
      V = 1008(7) 
UB fit with 58 obs out of 160 (total:160,skipped:0) (36.25%)
   UB - matrix:
      -0.002493   -0.002387   -0.000600   (  0.000016    0.000005    0.000004 )
       0.001624   -0.001005   -0.001469   (  0.000019    0.000006    0.000004 )
       0.001518   -0.000618    0.001318   (  0.000022    0.000007    0.000005 )
   M - matrix:
       0.000011    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.13(4) 10.88(4)  13.16(6)       
      110.5(4)  91.1(4)  110.5(4)  
      V = 1008(7) 
UB fit with 58 obs out of 160 (total:160,skipped:0) (36.25%)
   UB - matrix:
      -0.002500   -0.002389   -0.000599   (  0.000014    0.000005    0.000003 )
       0.001649   -0.000997   -0.001472   (  0.000018    0.000006    0.000004 )
       0.001536   -0.000611    0.001316   (  0.000020    0.000007    0.000005 )
   M - matrix:
       0.000011    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.06(3) 10.89(4)  13.16(6)       
      110.6(4)  90.8(3)  110.4(3)  
      V = 1001(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 160 (total:160,skipped:0) (36.25%)
   UB - matrix:
      -0.002493   -0.002387   -0.000600   (  0.000016    0.000005    0.000004 )
       0.001624   -0.001005   -0.001469   (  0.000019    0.000006    0.000004 )
       0.001518   -0.000618    0.001318   (  0.000022    0.000007    0.000005 )
   M - matrix:
       0.000011    0.000003    0.000001   (  0.000000    0.000000    0.000000 )
       0.000003    0.000007    0.000002   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.13(4) 10.88(4)  13.16(6)       
      110.5(4)  91.1(4)  110.5(4)  
      V = 1008(7) 
   No constraint
   UB - matrix:
       0.000596    0.001311    0.001196   (  0.000007    0.000018    0.000003 )
      -0.000971   -0.002129    0.000501   (  0.000008    0.000020    0.000004 )
       0.001621   -0.001836    0.000307   (  0.000010    0.000025    0.000005 )
   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:
       0.000596    0.001311    0.001196   (  0.000007    0.000018    0.000003 )
      -0.000971   -0.002129    0.000501   (  0.000008    0.000020    0.000004 )
       0.001621   -0.001836    0.000307   (  0.000010    0.000025    0.000005 )
   M - matrix:
       0.000004   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000008   -0.000000   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 160 (total:160,skipped:0) (33.75%)
    unit cell:
      13.17(8)   8.09(4) 19.59(8)       
      89.4(4)  105.9(4)  89.0(5)  
      V = 2008(18) 
    unit cell:
      13.0(2)   8.5(3) 18.98(15)       
      88(2)   105(1)   85(3)     
      V = 2008(70) 
   No constraint
   UB - matrix:
       0.000601    0.001332    0.001197   (  0.000007    0.000018    0.000003 )
      -0.000978   -0.002172    0.000494   (  0.000007    0.000016    0.000003 )
       0.001631   -0.001830    0.000302   (  0.000008    0.000020    0.000004 )
   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:
       0.000601    0.001332    0.001197   (  0.000007    0.000018    0.000003 )
      -0.000978   -0.002172    0.000494   (  0.000007    0.000016    0.000003 )
       0.001631   -0.001830    0.000302   (  0.000008    0.000020    0.000004 )
   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 )
UB fit with 58 obs out of 145 (total:145,skipped:0) (40.00%)
    unit cell:
      13.09(6)   8.00(3) 19.64(7)       
      89.7(3)  106.0(4)  89.6(4)  
      V = 1978(15) 
    unit cell:
      13.04(6)   8.04(8) 19.66(4)       
      90.0     106.5(4)  90.0     
      V = 1978(20) 
   No constraint
   UB - matrix:
       0.000601    0.001334    0.001195   (  0.000007    0.000016    0.000003 )
      -0.000984   -0.002185    0.000491   (  0.000006    0.000014    0.000002 )
       0.001636   -0.001818    0.000305   (  0.000007    0.000018    0.000003 )
   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:
       0.000601    0.001334    0.001195   (  0.000007    0.000016    0.000003 )
      -0.000984   -0.002185    0.000491   (  0.000006    0.000014    0.000002 )
       0.001636   -0.001818    0.000305   (  0.000007    0.000018    0.000003 )
   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 )
UB fit with 59 obs out of 145 (total:145,skipped:0) (40.69%)
    unit cell:
      13.05(5)   7.99(3) 19.67(6)       
      89.6(3)  106.0(3)  89.9(3)  
      V = 1972(13) 
    unit cell:
      13.03(7)   8.02(8) 19.66(5)       
      90.0     106.4(4)  90.0     
      V = 1972(20) 
   No constraint
   UB - matrix:
       0.000603    0.001338    0.001196   (  0.000007    0.000016    0.000003 )
      -0.000983   -0.002183    0.000491   (  0.000006    0.000014    0.000002 )
       0.001635   -0.001822    0.000305   (  0.000007    0.000018    0.000003 )
   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:
       0.000603    0.001338    0.001196   (  0.000007    0.000016    0.000003 )
      -0.000983   -0.002183    0.000491   (  0.000006    0.000014    0.000002 )
       0.001635   -0.001822    0.000305   (  0.000007    0.000018    0.000003 )
   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 )
UB fit with 59 obs out of 145 (total:145,skipped:0) (40.69%)
    unit cell:
      13.06(5)   7.99(3) 19.67(6)       
      89.7(3)  106.1(3)  89.9(3)  
      V = 1972(13) 
    unit cell:
      13.02(7)   8.03(9) 19.67(5)       
      90.0     106.5(4)  90.0     
      V = 1972(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:20 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:20 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: 443 peaks in the peak location table
443 peak locations are merged to 148 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 148 unindexed peaks to the CrysAlis peak table (148 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:21 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 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 1726740501!
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 52(sub) 50(all), aP(31, 0)    6.61   10.63   15.52  72.87  79.99  75.75 pr:   1004.01, r:    1004.01
UM TTTSOLUTION  2:   2 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
Peak table: 166(sub) 166(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.61    10.63    15.52    72.87    79.99    75.75 prim:   1004.01, red:    1004.01
UM TTTSOLUTION  1:   3 52(sub) 50(all), aP(31, 0)    6.61   10.63   15.52  72.87  79.99  75.75 pr:   1004.01, r:    1004.01
UM TTTSOLUTION  2:   4 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
Peak table: 166(sub) 166(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.61    10.63    15.52    72.87    79.99    75.75 prim:   1004.01, red:    1004.01
UM TTTSOLUTION  1:   5 52(sub) 50(all), aP(31, 0)    6.61   10.63   15.52  72.87  79.99  75.75 pr:   1004.01, r:    1004.01
UM TTTSOLUTION  2:   6 38(sub) 38(all), aP(31, 0)   10.75   15.83   18.89  73.81  77.85  79.96 pr:   2996.91, r:    2996.91
UM TTTSOLUTION  3:   7 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
Peak table: 166(sub) 166(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.61    10.63    15.52    72.87    79.99    75.75 prim:   1004.01, red:    1004.01
UM TTTSOLUTION  1:   8 52(sub) 50(all), aP(31, 0)    6.61   10.63   15.52  72.87  79.99  75.75 pr:   1004.01, r:    1004.01
UM TTTSOLUTION  2:   9 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  3:  10 41(sub) 40(all), aP(31, 0)   10.83   18.89   24.42  89.62  78.91  85.83 pr:   4890.16, r:    4890.16
UM TTTSOLUTION  4:  11 38(sub) 38(all), aP(31, 0)   10.75   15.83   18.89  73.81  77.85  79.96 pr:   2996.91, r:    2996.91
UM TTTSOLUTION  5:  12 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
Peak table: 166(sub) 166(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.61    10.63    15.52    72.87    79.99    75.75 prim:   1004.01, red:    1004.01
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 52(sub) 50(all), aP(31, 0)    6.61   10.63   15.52  72.87  79.99  75.75 pr:   1004.01, r:    1004.01
UM TTTSOLUTION  2:  14 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  3:  15 41(sub) 40(all), aP(31, 0)   10.83   18.89   24.42  89.62  78.91  85.83 pr:   4890.16, r:    4890.16
UM TTTSOLUTION  4:  16 38(sub) 38(all), aP(31, 0)   10.75   15.83   18.89  73.81  77.85  79.96 pr:   2996.91, r:    2996.91
UM TTTSOLUTION  5:  17 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
UM TTTSOLUTION  6:  18 36(sub) 32(all), aP(44, 0)    6.61   10.60   11.87 110.90  90.83 102.25 pr:    755.33, r:     755.33
Peak table: 166(sub) 166(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.61    10.63    15.52    72.87    79.99    75.75 prim:   1004.01, red:    1004.01
UM TTTSOLUTION  1:  19 60(sub) 54(all), aP(31, 0)    6.60   10.72   15.58  73.67  79.88  76.28 pr:   1019.90, r:    1019.90
UM TTTSOLUTION  2:  20 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  3:  21 52(sub) 44(all), aP(31, 0)   10.62   13.22   15.66  80.18  73.32  75.68 pr:   2028.47, r:    2028.47
Peak table: 166(sub) 166(all)
Best cell:    60 indexed, Niggli aP(31, 0):     6.60    10.72    15.58    73.67    79.88    76.28 prim:   1019.90, red:    1019.90
UM TTTSOLUTION  1:  22 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
UM TTTSOLUTION  2:  23 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  3:  24 49(sub) 40(all), mI(27, 2)   19.64    7.98   26.42  90.46 105.65  90.49 pr:   1993.58, r:    3987.16
UM TTTSOLUTION  4:  25 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
UM TTTSOLUTION  5:  26 38(sub) 34(all), aP(44, 0)    8.02    8.73   18.68  95.05 101.25 111.02 pr:   1179.89, r:    1179.89
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
UM TTTSOLUTION  1:  27 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
UM TTTSOLUTION  2:  28 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  3:  29 49(sub) 40(all), mI(27, 2)   19.64    7.98   26.42  90.46 105.65  90.49 pr:   1993.58, r:    3987.16
UM TTTSOLUTION  4:  30 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
UM TTTSOLUTION  5:  31 38(sub) 34(all), aP(44, 0)    8.02    8.73   18.68  95.05 101.25 111.02 pr:   1179.89, r:    1179.89
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
UM TTTSOLUTION  1:  32 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
UM TTTSOLUTION  2:  33 39(sub) 46(all), aP(44, 0)    4.12    6.60    9.82 106.21  90.49  92.46 pr:    256.38, r:     256.38
UM TTTSOLUTION  3:  34 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  4:  35 49(sub) 40(all), mI(27, 2)   19.64    7.98   26.42  90.46 105.65  90.49 pr:   1993.58, r:    3987.16
UM TTTSOLUTION  5:  36 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
UM TTTSOLUTION  6:  37 38(sub) 34(all), aP(44, 0)    8.02    8.73   18.68  95.05 101.25 111.02 pr:   1179.89, r:    1179.89
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
UM TTTSOLUTION  1:  38 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
UM TTTSOLUTION  2:  39 39(sub) 46(all), aP(44, 0)    4.12    6.60    9.82 106.21  90.49  92.46 pr:    256.38, r:     256.38
UM TTTSOLUTION  3:  40 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  4:  41 49(sub) 40(all), mI(27, 2)   19.64    7.98   26.42  90.46 105.65  90.49 pr:   1993.58, r:    3987.16
UM TTTSOLUTION  5:  42 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
UM TTTSOLUTION  6:  43 38(sub) 34(all), aP(44, 0)    8.02    8.73   18.68  95.05 101.25 111.02 pr:   1179.89, r:    1179.89
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
UM TTTSOLUTION  2:  45 39(sub) 46(all), aP(44, 0)    4.12    6.60    9.82 106.21  90.49  92.46 pr:    256.38, r:     256.38
UM TTTSOLUTION  3:  46 46(sub) 44(all), mI(41, 2)    6.54    8.15   18.92  89.57  93.37  90.48 pr:    503.79, r:    1007.58
UM TTTSOLUTION  4:  47 49(sub) 40(all), mI(27, 2)   19.64    7.98   26.42  90.46 105.65  90.49 pr:   1993.58, r:    3987.16
UM TTTSOLUTION  5:  48 39(sub) 36(all), aP(31, 0)    6.55   10.67   22.00  81.41  86.43  75.54 pr:   1472.08, r:    1472.08
UM TTTSOLUTION  6:  49 38(sub) 34(all), aP(44, 0)    8.02    8.73   18.68  95.05 101.25 111.02 pr:   1179.89, r:    1179.89
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
UM TTTSOLUTION  1:  50 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
UM TTTSOLUTION  2:  51 49(sub) 40(all), mI(27, 2)   19.64    7.98   26.42  90.46 105.65  90.49 pr:   1993.58, r:    3987.16
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  52 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
UM TTTSOLUTION  2:  53 49(sub) 40(all), mI(27, 2)   19.64    7.98   26.42  90.46 105.65  90.49 pr:   1993.58, r:    3987.16
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
UM TTTSOLUTION  1:  54 54(sub) 54(all), mC(39, 2)   19.67    8.11   13.16  89.11 105.69  89.01 pr:   1010.44, r:    2020.89
Peak table: 166(sub) 166(all)
Best cell:    54 indexed, Niggli mC(39, 2):    19.67     8.11    13.16    89.11   105.69    89.01 prim:   1010.44, red:    2020.89
Make subset: 0.00002
Make T-vectors: 0.02658
Make unit cell: 0.19563
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 166 (total:166,skipped:0) (38.55%)
   UB - matrix:
      -0.002474    0.002382   -0.000594   (  0.000007    0.000016    0.000003 )
       0.001639    0.000995    0.000976   (  0.000006    0.000014    0.000002 )
       0.001535    0.000605   -0.001618   (  0.000007    0.000018    0.000003 )
   M - matrix:
       0.000011   -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:
       8.02(3) 10.56(4) 13.17(6)       
      75.2(4)  89.3(4)  68.5(4)  
      V = 999(7) 
UB fit with 64 obs out of 166 (total:166,skipped:0) (38.55%)
   UB - matrix:
      -0.002496    0.002385   -0.000593   (  0.000015    0.000005    0.000006 )
       0.001665    0.000992    0.000979   (  0.000017    0.000005    0.000006 )
       0.001548    0.000603   -0.001615   (  0.000021    0.000006    0.000008 )
   M - matrix:
       0.000011   -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:
       8.02(3) 10.56(4) 13.17(6)       
      75.2(4)  89.3(4)  68.5(4)  
      V = 999(7) 
UB fit with 66 obs out of 166 (total:166,skipped:0) (39.76%)
   UB - matrix:
      -0.002490    0.002384   -0.000591   (  0.000016    0.000005    0.000006 )
       0.001666    0.000992    0.000979   (  0.000016    0.000005    0.000006 )
       0.001556    0.000601   -0.001612   (  0.000021    0.000007    0.000008 )
   M - matrix:
       0.000011   -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:
       8.02(4) 10.56(4) 13.18(7)       
      75.3(4)  89.3(4)  68.6(4)  
      V = 1001(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 64 obs out of 166 (total:166,skipped:0) (38.55%)
   UB - matrix:
      -0.002496    0.002385   -0.000593   (  0.000015    0.000005    0.000006 )
       0.001665    0.000992    0.000979   (  0.000017    0.000005    0.000006 )
       0.001548    0.000603   -0.001615   (  0.000021    0.000006    0.000008 )
   M - matrix:
       0.000011   -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:
       8.02(3) 10.56(4) 13.17(6)       
      75.2(4)  89.3(4)  68.5(4)  
      V = 999(7) 
   No constraint
   UB - matrix:
      -0.001190   -0.001290   -0.000587   (  0.000002    0.000010    0.000004 )
      -0.000495    0.002170    0.000984   (  0.000003    0.000015    0.000007 )
      -0.000299    0.001865   -0.001607   (  0.000003    0.000016    0.000007 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001190   -0.001290   -0.000587   (  0.000002    0.000010    0.000004 )
      -0.000495    0.002170    0.000984   (  0.000003    0.000015    0.000007 )
      -0.000299    0.001865   -0.001607   (  0.000003    0.000016    0.000007 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000008   -0.000001   (  0.000000    0.000001    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 166 (total:166,skipped:0) (31.33%)
    unit cell:
      19.68(5)   8.00(3) 13.19(5)       
      89.3(3)  105.3(3)  88.9(2)  
      V = 2001(12) 
    unit cell:
      18.77(10)   8.5(2) 13.06(19)       
      82(2)     102(1)   86(1)     
      V = 2001(60) 
   No constraint
   UB - matrix:
      -0.001196   -0.001334   -0.000601   (  0.000003    0.000015    0.000006 )
      -0.000490    0.002194    0.000988   (  0.000002    0.000011    0.000005 )
      -0.000304    0.001822   -0.001634   (  0.000003    0.000015    0.000007 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001196   -0.001334   -0.000601   (  0.000003    0.000015    0.000006 )
      -0.000490    0.002194    0.000988   (  0.000002    0.000011    0.000005 )
      -0.000304    0.001822   -0.001634   (  0.000003    0.000015    0.000007 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 59 obs out of 148 (total:148,skipped:0) (39.86%)
    unit cell:
      19.67(6)   7.97(3) 13.04(5)       
      90.0(3)  106.0(3)  89.5(3)  
      V = 1966(11) 
    unit cell:
      19.67(4)   7.97(7) 13.06(6)       
      90.0     106.3(4)  90.0     
      V = 1966(20) 
   No constraint
   UB - matrix:
      -0.001196   -0.001341   -0.000604   (  0.000003    0.000014    0.000006 )
      -0.000490    0.002193    0.000987   (  0.000002    0.000012    0.000005 )
      -0.000304    0.001822   -0.001635   (  0.000003    0.000015    0.000006 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001196   -0.001341   -0.000604   (  0.000003    0.000014    0.000006 )
      -0.000490    0.002193    0.000987   (  0.000002    0.000012    0.000005 )
      -0.000304    0.001822   -0.001635   (  0.000003    0.000015    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 60 obs out of 148 (total:148,skipped:0) (40.54%)
    unit cell:
      19.67(6)   7.97(3) 13.04(5)       
      90.1(3)  106.1(3)  89.7(2)  
      V = 1964(11) 
    unit cell:
      19.67(4)   7.97(7) 13.06(6)       
      90.0     106.3(4)  90.0     
      V = 1964(20) 
   No constraint
   UB - matrix:
      -0.001196   -0.001343   -0.000605   (  0.000003    0.000014    0.000006 )
      -0.000490    0.002191    0.000986   (  0.000002    0.000012    0.000005 )
      -0.000304    0.001824   -0.001634   (  0.000003    0.000015    0.000006 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001196   -0.001343   -0.000605   (  0.000003    0.000014    0.000006 )
      -0.000490    0.002191    0.000986   (  0.000002    0.000012    0.000005 )
      -0.000304    0.001824   -0.001634   (  0.000003    0.000015    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 60 obs out of 148 (total:148,skipped:0) (40.54%)
    unit cell:
      19.67(6)   7.96(3) 13.05(5)       
      90.0(3)  106.1(3)  89.7(2)  
      V = 1964(11) 
    unit cell:
      19.68(4)   7.97(7) 13.06(6)       
      90.0     106.3(4)  90.0     
      V = 1964(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:21 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:21 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: 452 peaks in the peak location table
452 peak locations are merged to 151 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 151 unindexed peaks to the CrysAlis peak table (151 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:21 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...
168 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 1726740501!
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 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  2:   2 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  3:   3 35(sub) 32(all), aP(44, 0)    4.60    5.44    6.43  96.15  99.77 106.01 pr:    150.36, r:     150.36
UM TTTSOLUTION  4:   4 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
Peak table: 168(sub) 168(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.54     8.17    18.54    89.09    92.12    89.42 prim:    495.08, red:     990.16
UM TTTSOLUTION  1:   5 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  2:   6 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  3:   7 35(sub) 32(all), aP(44, 0)    4.60    5.44    6.43  96.15  99.77 106.01 pr:    150.36, r:     150.36
UM TTTSOLUTION  4:   8 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
Peak table: 168(sub) 168(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.54     8.17    18.54    89.09    92.12    89.42 prim:    495.08, red:     990.16
UM TTTSOLUTION  1:   9 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  2:  10 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  3:  11 35(sub) 32(all), aP(44, 0)    4.60    5.44    6.43  96.15  99.77 106.01 pr:    150.36, r:     150.36
UM TTTSOLUTION  4:  12 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
Peak table: 168(sub) 168(all)
Best cell:    49 indexed, Niggli mI(41, 2):     6.54     8.17    18.54    89.09    92.12    89.42 prim:    495.08, red:     990.16
UM TTTSOLUTION  1:  13 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  14 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  15 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  16 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  17 35(sub) 32(all), aP(44, 0)    4.60    5.44    6.43  96.15  99.77 106.01 pr:    150.36, r:     150.36
UM TTTSOLUTION  6:  18 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTTSOLUTION  1:  19 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  20 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  21 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  22 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  23 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  24 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTTSOLUTION  1:  25 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  26 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  27 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  28 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  29 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  30 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTTSOLUTION  1:  31 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  32 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  33 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  34 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  35 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  36 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  38 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  39 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  40 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  41 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  42 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTTSOLUTION  1:  43 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  44 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  45 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  46 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  47 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  48 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  50 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  51 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  52 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  53 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  54 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTTSOLUTION  1:  55 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  56 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  57 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  58 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  59 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  60 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  61 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  62 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  63 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  64 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  65 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  66 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
UM TTTSOLUTION  1:  67 41(sub) 66(all), aP(31, 0)    7.69   10.50   13.31  76.79  89.87  70.76 pr:    984.36, r:     984.36
UM TTTSOLUTION  2:  68 49(sub) 46(all), mI(41, 2)    6.54    8.17   18.54  89.09  92.12  89.42 pr:    495.08, r:     990.16
UM TTTSOLUTION  3:  69 42(sub) 42(all), aP(31, 0)    7.95   10.50   14.35  81.84  74.08  70.86 pr:   1086.70, r:    1086.70
UM TTTSOLUTION  4:  70 37(sub) 40(all), aP(31, 0)    5.83    6.50    8.33  89.41  77.65  69.98 pr:    289.11, r:     289.11
UM TTTSOLUTION  5:  71 35(sub) 30(all), aP(44, 0)    6.52    7.59    8.04 107.66  90.00 113.38 pr:    344.45, r:     344.45
UM TTTSOLUTION  6:  72 34(sub) 28(all), mC(14, 2)    5.73    7.96    6.43  89.70 104.21  89.85 pr:    142.27, r:     284.55
Peak table: 168(sub) 168(all)
Best cell:    41 indexed, Niggli aP(31, 0):     7.69    10.50    13.31    76.79    89.87    70.76 prim:    984.36, red:     984.36
Make subset: 0.00001
Make T-vectors: 0.02419
Make unit cell: 0.21053
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 168 (total:168,skipped:0) (34.52%)
   UB - matrix:
      -0.002425    0.002362   -0.000564   (  0.000003    0.000014    0.000006 )
       0.001795    0.000957    0.001020   (  0.000002    0.000012    0.000005 )
       0.001712    0.000557   -0.001556   (  0.000003    0.000015    0.000006 )
   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:
       7.90(4) 10.53(5) 13.18(8)       
      76.0(5)  89.8(5)  69.6(5)  
      V = 993(9) 
UB fit with 58 obs out of 168 (total:168,skipped:0) (34.52%)
   UB - matrix:
      -0.002462    0.002373   -0.000579   (  0.000019    0.000006    0.000007 )
       0.001724    0.000977    0.001002   (  0.000021    0.000006    0.000008 )
       0.001600    0.000587   -0.001594   (  0.000027    0.000008    0.000010 )
   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:
       7.90(4) 10.53(5) 13.18(8)       
      76.0(5)  89.8(5)  69.6(5)  
      V = 993(9) 
UB fit with 66 obs out of 168 (total:168,skipped:0) (39.29%)
   UB - matrix:
      -0.002478    0.002379   -0.000585   (  0.000017    0.000005    0.000007 )
       0.001682    0.000987    0.000987   (  0.000017    0.000005    0.000006 )
       0.001571    0.000596   -0.001605   (  0.000022    0.000007    0.000009 )
   M - matrix:
       0.000011   -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:
       7.99(4) 10.55(4) 13.19(7)       
      75.5(4)  89.4(4)  68.9(4)  
      V = 1000(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 168 (total:168,skipped:0) (34.52%)
   UB - matrix:
      -0.002462    0.002373   -0.000579   (  0.000019    0.000006    0.000007 )
       0.001724    0.000977    0.001002   (  0.000021    0.000006    0.000008 )
       0.001600    0.000587   -0.001594   (  0.000027    0.000008    0.000010 )
   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:
       7.90(4) 10.53(5) 13.18(8)       
      76.0(5)  89.8(5)  69.6(5)  
      V = 993(9) 
   UB - matrix:
      -0.002478    0.002379   -0.000585   (  0.000017    0.000005    0.000007 )
       0.001682    0.000987    0.000987   (  0.000017    0.000005    0.000006 )
       0.001571    0.000596   -0.001605   (  0.000022    0.000007    0.000009 )
   M - matrix:
       0.000011   -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 )
UB fit with 66 obs out of 168 (total:168,skipped:0) (39.29%)
    unit cell:
       7.99(4) 10.55(4) 13.19(7)       
      75.5(4)  89.4(4)  68.9(4)  
      V = 1000(8) 
   UB - matrix:
      -0.002517    0.002388   -0.000595   (  0.000022    0.000007    0.000008 )
       0.001695    0.000980    0.000986   (  0.000017    0.000006    0.000006 )
       0.001529    0.000606   -0.001629   (  0.000018    0.000006    0.000006 )
   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 )
UB fit with 70 obs out of 151 (total:151,skipped:0) (46.36%)
    unit cell:
       7.99(3) 10.58(5) 13.08(6)       
      75.2(4)  89.8(4)  68.4(4)  
      V = 989(7) 
   UB - matrix:
      -0.002528    0.002390   -0.000600   (  0.000021    0.000007    0.000008 )
       0.001683    0.000983    0.000980   (  0.000016    0.000005    0.000006 )
       0.001534    0.000605   -0.001627   (  0.000017    0.000006    0.000006 )
   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 )
UB fit with 70 obs out of 151 (total:151,skipped:0) (46.36%)
    unit cell:
       7.99(3) 10.60(4) 13.11(5)       
      75.0(4)  89.6(3)  68.2(4)  
      V = 990(7) 
   UB - matrix:
      -0.002528    0.002390   -0.000600   (  0.000021    0.000007    0.000008 )
       0.001683    0.000983    0.000980   (  0.000016    0.000005    0.000006 )
       0.001534    0.000605   -0.001627   (  0.000017    0.000006    0.000006 )
   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 )
UB fit with 70 obs out of 151 (total:151,skipped:0) (46.36%)
    unit cell:
       7.99(3) 10.60(4) 13.11(5)       
      75.0(4)  89.6(3)  68.2(4)  
      V = 990(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:22 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:22 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 155 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 155 unindexed peaks to the CrysAlis peak table (155 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:22 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...
174 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 1726740502!
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 40(sub) 36(all), aP(44, 0)   13.86   21.12   55.41  94.90  94.20 100.54 pr:  15819.96, r:   15819.96
Peak table: 174(sub) 174(all)
Best cell:    40 indexed, Niggli aP(44, 0):    13.86    21.12    55.41    94.90    94.20   100.54 prim:  15819.96, red:   15819.96
UM TTTSOLUTION  1:   2 40(sub) 36(all), aP(44, 0)   13.86   21.12   55.41  94.90  94.20 100.54 pr:  15819.96, r:   15819.96
UM TTTSOLUTION  2:   3 42(sub) 34(all), aP(44, 0)    7.76   13.78   20.35 101.05  99.94 106.01 pr:   1992.28, r:    1992.28
UM TTTSOLUTION  3:   4 36(sub) 32(all), aP(44, 0)    3.86    6.96   10.58  93.93  97.29  99.12 pr:    277.29, r:     277.29
UM TTTSOLUTION  4:   5 36(sub) 30(all), mC(29, 2)    7.90   26.48   48.31  89.35  92.14  89.83 pr:   5047.62, r:   10095.24
Peak table: 174(sub) 174(all)
Best cell:    40 indexed, Niggli aP(44, 0):    13.86    21.12    55.41    94.90    94.20   100.54 prim:  15819.96, red:   15819.96
UM TTTSOLUTION  1:   6 76(sub) 78(all), aP(31, 0)    6.60    7.80   10.55  69.53  75.75  89.65 pr:    491.14, r:     491.14
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.60     7.80    10.55    69.53    75.75    89.65 prim:    491.14, red:     491.14
UM TTTSOLUTION  1:   7 76(sub) 78(all), aP(31, 0)    6.60    7.80   10.55  69.53  75.75  89.65 pr:    491.14, r:     491.14
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.60     7.80    10.55    69.53    75.75    89.65 prim:    491.14, red:     491.14
UM TTTSOLUTION  1:   8 76(sub) 78(all), aP(31, 0)    6.60    7.80   10.55  69.53  75.75  89.65 pr:    491.14, r:     491.14
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.60     7.80    10.55    69.53    75.75    89.65 prim:    491.14, red:     491.14
UM TTTSOLUTION  1:   9 76(sub) 78(all), aP(31, 0)    6.60    7.80   10.55  69.53  75.75  89.65 pr:    491.14, r:     491.14
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.60     7.80    10.55    69.53    75.75    89.65 prim:    491.14, red:     491.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 76(sub) 78(all), aP(31, 0)    6.60    7.80   10.55  69.53  75.75  89.65 pr:    491.14, r:     491.14
UM TTTSOLUTION  2:  11 57(sub) 60(all), aP(31, 0)    6.53   10.69   15.87  74.66  79.93  75.31 pr:   1027.59, r:    1027.59
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.60     7.80    10.55    69.53    75.75    89.65 prim:    491.14, red:     491.14
UM TTTSOLUTION  1:  12 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    60 indexed, Niggli aP(44, 0):    10.76    12.96    16.01    99.53    98.77   109.07 prim:   2028.85, red:    2028.85
UM TTTSOLUTION  1:  13 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    60 indexed, Niggli aP(44, 0):    10.76    12.96    16.01    99.53    98.77   109.07 prim:   2028.85, red:    2028.85
UM TTTSOLUTION  1:  14 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    60 indexed, Niggli aP(44, 0):    10.76    12.96    16.01    99.53    98.77   109.07 prim:   2028.85, red:    2028.85
UM TTTSOLUTION  1:  15 62(sub) 60(all), aP(31, 0)    6.52   10.65   15.88  74.58  79.92  74.83 pr:   1019.48, r:    1019.48
UM TTTSOLUTION  2:  16 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    62 indexed, Niggli aP(31, 0):     6.52    10.65    15.88    74.58    79.92    74.83 prim:   1019.48, red:    1019.48
UM TTTSOLUTION  1:  17 82(sub) 76(all), aP(31, 0)    6.61    8.04   10.54  69.38  75.59  88.68 pr:    506.90, r:     506.90
UM TTTSOLUTION  2:  18 73(sub) 62(all), aP(31, 0)    6.59   10.76   15.48  74.19  79.81  76.35 pr:   1018.91, r:    1018.91
UM TTTSOLUTION  3:  19 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.61     8.04    10.54    69.38    75.59    88.68 prim:    506.90, red:     506.90
UM TTTSOLUTION  1:  20 82(sub) 76(all), aP(31, 0)    6.61    8.04   10.54  69.38  75.59  88.68 pr:    506.90, r:     506.90
UM TTTSOLUTION  2:  21 73(sub) 62(all), aP(31, 0)    6.59   10.76   15.48  74.19  79.81  76.35 pr:   1018.91, r:    1018.91
UM TTTSOLUTION  3:  22 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.61     8.04    10.54    69.38    75.59    88.68 prim:    506.90, red:     506.90
UM TTTSOLUTION  1:  23 82(sub) 76(all), aP(31, 0)    6.61    8.04   10.54  69.38  75.59  88.68 pr:    506.90, r:     506.90
UM TTTSOLUTION  2:  24 73(sub) 62(all), aP(31, 0)    6.59   10.76   15.48  74.19  79.81  76.35 pr:   1018.91, r:    1018.91
UM TTTSOLUTION  3:  25 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.61     8.04    10.54    69.38    75.59    88.68 prim:    506.90, red:     506.90
UM TTTSOLUTION  1:  26 82(sub) 76(all), aP(31, 0)    6.61    8.04   10.54  69.38  75.59  88.68 pr:    506.90, r:     506.90
UM TTTSOLUTION  2:  27 73(sub) 62(all), aP(31, 0)    6.59   10.76   15.48  74.19  79.81  76.35 pr:   1018.91, r:    1018.91
UM TTTSOLUTION  3:  28 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.61     8.04    10.54    69.38    75.59    88.68 prim:    506.90, red:     506.90
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    60 indexed, Niggli aP(44, 0):    10.76    12.96    16.01    99.53    98.77   109.07 prim:   2028.85, red:    2028.85
UM TTTSOLUTION  1:  30 65(sub) 60(all), aP(44, 0)    7.97   10.92   13.21 110.89  91.06 110.26 pr:    995.39, r:     995.39
UM TTTSOLUTION  2:  31 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    65 indexed, Niggli aP(44, 0):     7.97    10.92    13.21   110.89    91.06   110.26 prim:    995.39, red:     995.39
UM TTTSOLUTION  1:  32 82(sub) 76(all), aP(31, 0)    6.67    8.15   10.54  69.45  75.48  87.40 pr:    519.17, r:     519.17
UM TTTSOLUTION  2:  33 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.67     8.15    10.54    69.45    75.48    87.40 prim:    519.17, red:     519.17
UM TTTSOLUTION  1:  34 82(sub) 76(all), aP(31, 0)    6.67    8.15   10.54  69.45  75.48  87.40 pr:    519.17, r:     519.17
UM TTTSOLUTION  2:  35 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.67     8.15    10.54    69.45    75.48    87.40 prim:    519.17, red:     519.17
UM TTTSOLUTION  1:  36 82(sub) 76(all), aP(31, 0)    6.67    8.15   10.54  69.45  75.48  87.40 pr:    519.17, r:     519.17
UM TTTSOLUTION  2:  37 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.67     8.15    10.54    69.45    75.48    87.40 prim:    519.17, red:     519.17
UM TTTSOLUTION  1:  38 82(sub) 76(all), aP(31, 0)    6.67    8.15   10.54  69.45  75.48  87.40 pr:    519.17, r:     519.17
UM TTTSOLUTION  2:  39 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.67     8.15    10.54    69.45    75.48    87.40 prim:    519.17, red:     519.17
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 82(sub) 76(all), aP(31, 0)    6.67    8.15   10.54  69.45  75.48  87.40 pr:    519.17, r:     519.17
UM TTTSOLUTION  2:  41 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.67     8.15    10.54    69.45    75.48    87.40 prim:    519.17, red:     519.17
UM TTTSOLUTION  1:  42 82(sub) 76(all), aP(31, 0)    6.67    8.15   10.54  69.45  75.48  87.40 pr:    519.17, r:     519.17
UM TTTSOLUTION  2:  43 60(sub) 50(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.67     8.15    10.54    69.45    75.48    87.40 prim:    519.17, red:     519.17
Make subset: 0.00001
Make T-vectors: 0.04689
Make unit cell: 0.33674
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 80 obs out of 174 (total:174,skipped:0) (45.98%)
   UB - matrix:
      -0.001113   -0.002381    0.002353   (  0.000021    0.000007    0.000008 )
       0.001926    0.001607    0.001005   (  0.000016    0.000005    0.000006 )
      -0.003191    0.001611    0.000590   (  0.000017    0.000006    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(3)  8.06(3) 10.55(4)       
      69.0(4)  75.3(4)  88.0(4)  
      V = 510(4) 
UB fit with 80 obs out of 174 (total:174,skipped:0) (45.98%)
   UB - matrix:
      -0.001145   -0.002433    0.002372   (  0.000013    0.000017    0.000006 )
       0.001939    0.001631    0.000996   (  0.000012    0.000015    0.000005 )
      -0.003189    0.001612    0.000591   (  0.000015    0.000020    0.000007 )
   M - matrix:
       0.000015    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:
       6.66(3)  8.06(3) 10.55(4)       
      69.0(4)  75.3(4)  88.0(4)  
      V = 510(4) 
UB fit with 76 obs out of 174 (total:174,skipped:0) (43.68%)
   UB - matrix:
      -0.001160   -0.002456    0.002378   (  0.000012    0.000015    0.000005 )
       0.001942    0.001640    0.000996   (  0.000011    0.000015    0.000005 )
      -0.003203    0.001591    0.000596   (  0.000015    0.000019    0.000006 )
   M - matrix:
       0.000015    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:
       6.64(3)  8.05(3) 10.55(4)       
      68.8(3)  75.2(3)  88.4(3)  
      V = 507(3) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 80 obs out of 174 (total:174,skipped:0) (45.98%)
   UB - matrix:
      -0.001145   -0.002433    0.002372   (  0.000013    0.000017    0.000006 )
       0.001939    0.001631    0.000996   (  0.000012    0.000015    0.000005 )
      -0.003189    0.001612    0.000591   (  0.000015    0.000020    0.000007 )
   M - matrix:
       0.000015    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:
       6.66(3)  8.06(3) 10.55(4)       
      69.0(4)  75.3(4)  88.0(4)  
      V = 510(4) 
   UB - matrix:
      -0.001160   -0.002456    0.002378   (  0.000012    0.000015    0.000005 )
       0.001942    0.001640    0.000996   (  0.000011    0.000015    0.000005 )
      -0.003203    0.001591    0.000596   (  0.000015    0.000019    0.000006 )
   M - matrix:
       0.000015    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 76 obs out of 174 (total:174,skipped:0) (43.68%)
    unit cell:
       6.64(3)  8.05(3) 10.55(4)       
      68.8(3)  75.2(3)  88.4(3)  
      V = 507(3) 
   UB - matrix:
      -0.001162   -0.002478    0.002379   (  0.000018    0.000025    0.000008 )
       0.001943    0.001651    0.000988   (  0.000015    0.000021    0.000007 )
      -0.003228    0.001568    0.000597   (  0.000013    0.000018    0.000006 )
   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 80 obs out of 155 (total:155,skipped:0) (51.61%)
    unit cell:
       6.61(3)  8.04(4) 10.59(6)       
      68.4(5)  75.2(4)  88.6(4)  
      V = 504(4) 
   UB - matrix:
      -0.001162   -0.002478    0.002379   (  0.000018    0.000025    0.000008 )
       0.001943    0.001651    0.000988   (  0.000015    0.000021    0.000007 )
      -0.003228    0.001568    0.000597   (  0.000013    0.000018    0.000006 )
   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 80 obs out of 155 (total:155,skipped:0) (51.61%)
    unit cell:
       6.61(3)  8.04(4) 10.59(6)       
      68.4(5)  75.2(4)  88.6(4)  
      V = 504(4) 
   UB - matrix:
      -0.001162   -0.002478    0.002379   (  0.000018    0.000025    0.000008 )
       0.001943    0.001651    0.000988   (  0.000015    0.000021    0.000007 )
      -0.003228    0.001568    0.000597   (  0.000013    0.000018    0.000006 )
   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 80 obs out of 155 (total:155,skipped:0) (51.61%)
    unit cell:
       6.61(3)  8.04(4) 10.59(6)       
      68.4(5)  75.2(4)  88.6(4)  
      V = 504(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:22 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:22 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: 468 peaks in the peak location table
468 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 12:08:22 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 95 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 1726740502!
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: 170(sub) 170(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 29(sub) 24(all), aP(31, 0)    6.63   16.64   27.52  82.26  87.65  81.07 pr:   2973.21, r:    2973.21
UM TTTSOLUTION  2:   2 24(sub) 20(all), mI(27, 2)   32.92    6.68   41.39  90.76  97.05  90.68 pr:   4514.00, r:    9028.01
Peak table: 170(sub) 170(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.63    16.64    27.52    82.26    87.65    81.07 prim:   2973.21, red:    2973.21
UM TTTSOLUTION  1:   3 29(sub) 24(all), aP(31, 0)    6.63   16.64   27.52  82.26  87.65  81.07 pr:   2973.21, r:    2973.21
UM TTTSOLUTION  2:   4 26(sub) 22(all), aP(44, 0)   24.76   25.47   39.10  98.17  90.06 114.81 pr:  22098.92, r:   22098.92
Peak table: 170(sub) 170(all)
Best cell:    29 indexed, Niggli aP(31, 0):     6.63    16.64    27.52    82.26    87.65    81.07 prim:   2973.21, red:    2973.21
UM TTTSOLUTION  1:   5 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTTSOLUTION  1:   6 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTTSOLUTION  1:   7 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTTSOLUTION  1:   8 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTTSOLUTION  1:  10 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  11 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTTSOLUTION  1:  12 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  13 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
UM TTTSOLUTION  2:  14 42(sub) 38(all), oI(42, 4)    6.54    8.54   18.13  90.88  90.01  90.19 pr:    505.92, r:    1011.84
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
UM TTTSOLUTION  1:  15 52(sub) 56(all), aP(31, 0)    6.56   10.49   15.79  73.40  79.90  74.22 pr:    996.48, r:     996.48
UM TTTSOLUTION  2:  16 42(sub) 38(all), oI(42, 4)    6.54    8.54   18.13  90.88  90.01  90.19 pr:    505.92, r:    1011.84
Peak table: 170(sub) 170(all)
Best cell:    52 indexed, Niggli aP(31, 0):     6.56    10.49    15.79    73.40    79.90    74.22 prim:    996.48, red:     996.48
Make subset: 0.00002
Make T-vectors: 0.03153
Make unit cell: 0.15823
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 52 obs out of 170 (total:170,skipped:0) (30.59%)
   UB - matrix:
       0.001242   -0.002518    0.000105   (  0.000018    0.000025    0.000008 )
      -0.001929    0.000308   -0.001310   (  0.000015    0.000021    0.000007 )
       0.003277    0.000398   -0.001027   (  0.000013    0.000018    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(3) 10.67(6) 15.67(6)       
      74.0(4)  79.5(4)  75.9(4)  
      V = 1020(8) 
UB fit with 52 obs out of 170 (total:170,skipped:0) (30.59%)
   UB - matrix:
       0.001175   -0.002442    0.000061   (  0.000015    0.000014    0.000008 )
      -0.001937    0.000308   -0.001306   (  0.000010    0.000009    0.000005 )
       0.003238    0.000447   -0.001055   (  0.000019    0.000017    0.000009 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(3) 10.67(6) 15.67(6)       
      74.0(4)  79.5(4)  75.9(4)  
      V = 1020(8) 
UB fit with 56 obs out of 170 (total:170,skipped:0) (32.94%)
   UB - matrix:
       0.001164   -0.002433    0.000057   (  0.000014    0.000012    0.000006 )
      -0.001925    0.000296   -0.001297   (  0.000009    0.000008    0.000004 )
       0.003205    0.000477   -0.001074   (  0.000017    0.000015    0.000008 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.65(3) 10.67(5) 15.65(5)       
      73.8(4)  79.1(3)  76.5(4)  
      V = 1028(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 52 obs out of 170 (total:170,skipped:0) (30.59%)
   UB - matrix:
       0.001175   -0.002442    0.000061   (  0.000015    0.000014    0.000008 )
      -0.001937    0.000308   -0.001306   (  0.000010    0.000009    0.000005 )
       0.003238    0.000447   -0.001055   (  0.000019    0.000017    0.000009 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.60(3) 10.67(6) 15.67(6)       
      74.0(4)  79.5(4)  75.9(4)  
      V = 1020(8) 
   UB - matrix:
       0.001164   -0.002433    0.000057   (  0.000014    0.000012    0.000006 )
      -0.001925    0.000296   -0.001297   (  0.000009    0.000008    0.000004 )
       0.003205    0.000477   -0.001074   (  0.000017    0.000015    0.000008 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 170 (total:170,skipped:0) (34.12%)
    unit cell:
       6.65(3) 10.67(5) 15.65(5)       
      73.8(4)  79.1(3)  76.5(4)  
      V = 1028(8) 
   UB - matrix:
       0.001169   -0.002437    0.000057   (  0.000015    0.000014    0.000008 )
      -0.001955    0.000339   -0.001325   (  0.000013    0.000012    0.000007 )
       0.003222    0.000491   -0.001086   (  0.000015    0.000013    0.000007 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 76 obs out of 157 (total:157,skipped:0) (48.41%)
    unit cell:
       6.60(3) 10.67(6) 15.44(7)       
      73.0(4)  79.3(4)  76.3(4)  
      V = 1002(8) 
   UB - matrix:
       0.001172   -0.002436    0.000056   (  0.000015    0.000014    0.000008 )
      -0.001945    0.000342   -0.001328   (  0.000012    0.000011    0.000006 )
       0.003224    0.000489   -0.001084   (  0.000014    0.000013    0.000007 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 157 (total:157,skipped:0) (47.13%)
    unit cell:
       6.61(2) 10.67(6) 15.42(6)       
      73.0(4)  79.3(3)  76.2(4)  
      V = 1002(8) 
   UB - matrix:
       0.001177   -0.002439    0.000058   (  0.000015    0.000014    0.000007 )
      -0.001947    0.000345   -0.001330   (  0.000012    0.000011    0.000006 )
       0.003222    0.000493   -0.001087   (  0.000014    0.000013    0.000007 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 74 obs out of 157 (total:157,skipped:0) (47.13%)
    unit cell:
       6.61(2) 10.67(6) 15.41(6)       
      72.8(4)  79.3(3)  76.1(4)  
      V = 999(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:23 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:23 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: 476 peaks in the peak location table
476 peak locations are merged to 159 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 159 unindexed peaks to the CrysAlis peak table (159 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:23 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...
172 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 1726740503!
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: 172(sub) 172(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 23(sub) 24(all), aP(31, 0)    2.61    4.10    6.41  73.43  82.29  81.79 pr:     64.82, r:      64.82
UM TTTSOLUTION  2:   2 24(sub) 24(all), aP(44, 0)   32.47   33.37  108.37  98.48  96.39  91.76 pr: 115284.70, r:  115284.70
UM TTTSOLUTION  3:   3 25(sub) 22(all), aP(44, 0)    6.43   18.96   31.53 100.41  94.41  93.56 pr:   3757.32, r:    3757.32
UM TTTSOLUTION  4:   4 20(sub) 20(all), aP(31, 0)   18.90   20.13   29.21  76.43  76.58  68.15 pr:   9898.49, r:    9898.49
UM TTTSOLUTION  5:   5 22(sub) 18(all), aP(44, 0)    5.15    5.35    6.56 107.31 104.05 108.03 pr:    152.39, r:     152.39
UM TTTSOLUTION  6:   6 22(sub) 18(all), aP(44, 0)    5.73    5.98    6.20 100.77 113.47  91.38 pr:    190.20, r:     190.20
Peak table: 172(sub) 172(all)
Best cell:    23 indexed, Niggli aP(31, 0):     2.61     4.10     6.41    73.43    82.29    81.79 prim:     64.82, red:      64.82
UM TTTSOLUTION  1:   7 23(sub) 24(all), aP(31, 0)    2.61    4.10    6.41  73.43  82.29  81.79 pr:     64.82, r:      64.82
UM TTTSOLUTION  2:   8 24(sub) 24(all), aP(44, 0)   32.47   33.37  108.37  98.48  96.39  91.76 pr: 115284.70, r:  115284.70
UM TTTSOLUTION  3:   9 25(sub) 22(all), aP(44, 0)    6.43   18.96   31.53 100.41  94.41  93.56 pr:   3757.32, r:    3757.32
Peak table: 172(sub) 172(all)
Best cell:    23 indexed, Niggli aP(31, 0):     2.61     4.10     6.41    73.43    82.29    81.79 prim:     64.82, red:      64.82
Peak table: 172(sub) 172(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  10 63(sub) 74(all), aP(31, 0)    6.67    8.05   10.66  69.08  75.96  88.02 pr:    517.67, r:     517.67
Peak table: 172(sub) 172(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.67     8.05    10.66    69.08    75.96    88.02 prim:    517.67, red:     517.67
UM TTTSOLUTION  1:  11 63(sub) 74(all), aP(31, 0)    6.67    8.05   10.66  69.08  75.96  88.02 pr:    517.67, r:     517.67
Peak table: 172(sub) 172(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.67     8.05    10.66    69.08    75.96    88.02 prim:    517.67, red:     517.67
UM TTTSOLUTION  1:  12 63(sub) 74(all), aP(31, 0)    6.67    8.05   10.66  69.08  75.96  88.02 pr:    517.67, r:     517.67
Peak table: 172(sub) 172(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.67     8.05    10.66    69.08    75.96    88.02 prim:    517.67, red:     517.67
UM TTTSOLUTION  1:  13 63(sub) 74(all), aP(31, 0)    6.67    8.05   10.66  69.08  75.96  88.02 pr:    517.67, r:     517.67
Peak table: 172(sub) 172(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.67     8.05    10.66    69.08    75.96    88.02 prim:    517.67, red:     517.67
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  14 63(sub) 74(all), aP(31, 0)    6.67    8.05   10.66  69.08  75.96  88.02 pr:    517.67, r:     517.67
Peak table: 172(sub) 172(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.67     8.05    10.66    69.08    75.96    88.02 prim:    517.67, red:     517.67
UM TTTSOLUTION  1:  15 63(sub) 74(all), aP(31, 0)    6.67    8.05   10.66  69.08  75.96  88.02 pr:    517.67, r:     517.67
Peak table: 172(sub) 172(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.67     8.05    10.66    69.08    75.96    88.02 prim:    517.67, red:     517.67
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 63(sub) 74(all), aP(31, 0)    6.67    8.05   10.66  69.08  75.96  88.02 pr:    517.67, r:     517.67
Peak table: 172(sub) 172(all)
Best cell:    63 indexed, Niggli aP(31, 0):     6.67     8.05    10.66    69.08    75.96    88.02 prim:    517.67, red:     517.67
UM TTTSOLUTION  1:  17 76(sub) 72(all), aP(31, 0)    6.70    8.20   10.57  68.92  75.31  86.74 pr:    523.99, r:     523.99
UM TTTSOLUTION  2:  18 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.70     8.20    10.57    68.92    75.31    86.74 prim:    523.99, red:     523.99
UM TTTSOLUTION  1:  19 76(sub) 72(all), aP(31, 0)    6.70    8.20   10.57  68.92  75.31  86.74 pr:    523.99, r:     523.99
UM TTTSOLUTION  2:  20 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.70     8.20    10.57    68.92    75.31    86.74 prim:    523.99, red:     523.99
UM TTTSOLUTION  1:  21 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    60 indexed, Niggli mI(39, 2):    13.05     8.27    19.62    89.97   106.63    89.40 prim:   1014.38, red:    2028.76
UM TTTSOLUTION  1:  22 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    60 indexed, Niggli mI(39, 2):    13.05     8.27    19.62    89.97   106.63    89.40 prim:   1014.38, red:    2028.76
UM TTTSOLUTION  1:  23 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    60 indexed, Niggli mI(39, 2):    13.05     8.27    19.62    89.97   106.63    89.40 prim:   1014.38, red:    2028.76
UM TTTSOLUTION  1:  24 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    60 indexed, Niggli mI(39, 2):    13.05     8.27    19.62    89.97   106.63    89.40 prim:   1014.38, red:    2028.76
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  25 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
UM TTTSOLUTION  2:  26 61(sub) 50(all), aP(44, 0)   10.98   13.16   15.60  99.50 100.86 110.74 pr:   2002.84, r:    2002.84
Peak table: 172(sub) 172(all)
Best cell:    60 indexed, Niggli mI(39, 2):    13.05     8.27    19.62    89.97   106.63    89.40 prim:   1014.38, red:    2028.76
UM TTTSOLUTION  1:  27 78(sub) 76(all), aP(31, 0)    6.59    8.14   10.60  68.10  75.01  88.88 pr:    507.48, r:     507.48
UM TTTSOLUTION  2:  28 61(sub) 50(all), aP(44, 0)   10.98   13.16   15.60  99.50 100.86 110.74 pr:   2002.84, r:    2002.84
UM TTTSOLUTION  3:  29 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.59     8.14    10.60    68.10    75.01    88.88 prim:    507.48, red:     507.48
UM TTTSOLUTION  1:  30 78(sub) 76(all), aP(31, 0)    6.59    8.14   10.60  68.10  75.01  88.88 pr:    507.48, r:     507.48
UM TTTSOLUTION  2:  31 61(sub) 50(all), aP(44, 0)   10.98   13.16   15.60  99.50 100.86 110.74 pr:   2002.84, r:    2002.84
UM TTTSOLUTION  3:  32 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.59     8.14    10.60    68.10    75.01    88.88 prim:    507.48, red:     507.48
UM TTTSOLUTION  1:  33 78(sub) 76(all), aP(31, 0)    6.59    8.14   10.60  68.10  75.01  88.88 pr:    507.48, r:     507.48
UM TTTSOLUTION  2:  34 61(sub) 50(all), aP(44, 0)   10.98   13.16   15.60  99.50 100.86 110.74 pr:   2002.84, r:    2002.84
UM TTTSOLUTION  3:  35 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.59     8.14    10.60    68.10    75.01    88.88 prim:    507.48, red:     507.48
UM TTTSOLUTION  1:  36 78(sub) 76(all), aP(31, 0)    6.59    8.14   10.60  68.10  75.01  88.88 pr:    507.48, r:     507.48
UM TTTSOLUTION  2:  37 61(sub) 50(all), aP(44, 0)   10.98   13.16   15.60  99.50 100.86 110.74 pr:   2002.84, r:    2002.84
UM TTTSOLUTION  3:  38 60(sub) 48(all), mI(39, 2)   13.05    8.27   19.62  89.97 106.63  89.40 pr:   1014.38, r:    2028.76
Peak table: 172(sub) 172(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.59     8.14    10.60    68.10    75.01    88.88 prim:    507.48, red:     507.48
Make subset: 0.00001
Make T-vectors: 0.06315
Make unit cell: 0.24318
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 172 (total:172,skipped:0) (43.02%)
   UB - matrix:
      -0.001179   -0.002486    0.002380   (  0.000015    0.000014    0.000007 )
       0.001932    0.001623    0.001001   (  0.000012    0.000011    0.000006 )
      -0.003249    0.001518    0.000608   (  0.000014    0.000013    0.000007 )
   M - matrix:
       0.000015    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:
       6.63(3)  8.06(3) 10.59(4)       
      68.1(3)  74.9(3)  88.5(3)  
      V = 506(3) 
UB fit with 74 obs out of 172 (total:172,skipped:0) (43.02%)
   UB - matrix:
      -0.001183   -0.002493    0.002384   (  0.000011    0.000015    0.000005 )
       0.001934    0.001625    0.000997   (  0.000011    0.000015    0.000005 )
      -0.003215    0.001570    0.000599   (  0.000015    0.000019    0.000007 )
   M - matrix:
       0.000015    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:
       6.63(3)  8.06(3) 10.59(4)       
      68.1(3)  74.9(3)  88.5(3)  
      V = 506(3) 
UB fit with 76 obs out of 172 (total:172,skipped:0) (44.19%)
   UB - matrix:
      -0.001176   -0.002477    0.002382   (  0.000012    0.000015    0.000005 )
       0.001929    0.001612    0.000999   (  0.000012    0.000014    0.000005 )
      -0.003209    0.001584    0.000597   (  0.000015    0.000018    0.000007 )
   M - matrix:
       0.000015    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:
       6.64(3)  8.08(3) 10.59(4)       
      68.2(3)  74.9(3)  88.1(3)  
      V = 508(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 172 (total:172,skipped:0) (43.02%)
   UB - matrix:
      -0.001183   -0.002493    0.002384   (  0.000011    0.000015    0.000005 )
       0.001934    0.001625    0.000997   (  0.000011    0.000015    0.000005 )
      -0.003215    0.001570    0.000599   (  0.000015    0.000019    0.000007 )
   M - matrix:
       0.000015    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:
       6.63(3)  8.06(3) 10.59(4)       
      68.1(3)  74.9(3)  88.5(3)  
      V = 506(3) 
   UB - matrix:
      -0.001176   -0.002477    0.002382   (  0.000012    0.000015    0.000005 )
       0.001929    0.001612    0.000999   (  0.000012    0.000014    0.000005 )
      -0.003209    0.001584    0.000597   (  0.000015    0.000018    0.000007 )
   M - matrix:
       0.000015    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 172 (total:172,skipped:0) (45.35%)
    unit cell:
       6.64(3)  8.08(3) 10.59(4)       
      68.2(3)  74.9(3)  88.1(3)  
      V = 508(3) 
   UB - matrix:
      -0.001158   -0.002472    0.002377   (  0.000017    0.000023    0.000008 )
       0.001944    0.001653    0.000988   (  0.000015    0.000020    0.000007 )
      -0.003224    0.001573    0.000596   (  0.000013    0.000019    0.000007 )
   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 84 obs out of 159 (total:159,skipped:0) (52.83%)
    unit cell:
       6.61(3)  8.04(4) 10.58(5)       
      68.5(5)  75.2(4)  88.6(4)  
      V = 505(4) 
   UB - matrix:
      -0.001158   -0.002472    0.002377   (  0.000017    0.000023    0.000008 )
       0.001944    0.001653    0.000988   (  0.000015    0.000020    0.000007 )
      -0.003224    0.001573    0.000596   (  0.000013    0.000019    0.000007 )
   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 84 obs out of 159 (total:159,skipped:0) (52.83%)
    unit cell:
       6.61(3)  8.04(4) 10.58(5)       
      68.5(5)  75.2(4)  88.6(4)  
      V = 505(4) 
   UB - matrix:
      -0.001158   -0.002472    0.002377   (  0.000017    0.000023    0.000008 )
       0.001944    0.001653    0.000988   (  0.000015    0.000020    0.000007 )
      -0.003224    0.001573    0.000596   (  0.000013    0.000019    0.000007 )
   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 84 obs out of 159 (total:159,skipped:0) (52.83%)
    unit cell:
       6.61(3)  8.04(4) 10.58(5)       
      68.5(5)  75.2(4)  88.6(4)  
      V = 505(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:24 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:24 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: 483 peaks in the peak location table
483 peak locations are merged to 160 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 160 unindexed peaks to the CrysAlis peak table (160 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:24 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 INFO: Dirax started...
170 peak differences on 98 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 1726740504!
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 21(sub) 22(all), aP(44, 0)    6.50   12.69   22.64 100.68  94.25  99.49 pr:   1797.54, r:    1797.54
Peak table: 170(sub) 170(all)
Best cell:    21 indexed, Niggli aP(44, 0):     6.50    12.69    22.64   100.68    94.25    99.49 prim:   1797.54, red:    1797.54
UM TTTSOLUTION  1:   2 21(sub) 22(all), aP(44, 0)    6.50   12.69   22.64 100.68  94.25  99.49 pr:   1797.54, r:    1797.54
Peak table: 170(sub) 170(all)
Best cell:    21 indexed, Niggli aP(44, 0):     6.50    12.69    22.64   100.68    94.25    99.49 prim:   1797.54, red:    1797.54
UM TTTSOLUTION  1:   3 21(sub) 22(all), aP(44, 0)    6.50   12.69   22.64 100.68  94.25  99.49 pr:   1797.54, r:    1797.54
UM TTTSOLUTION  2:   4 25(sub) 22(all), aP(44, 0)    6.76   21.44   29.82 106.08  93.45  93.18 pr:   4135.61, r:    4135.61
Peak table: 170(sub) 170(all)
Best cell:    21 indexed, Niggli aP(44, 0):     6.50    12.69    22.64   100.68    94.25    99.49 prim:   1797.54, red:    1797.54
UM TTTSOLUTION  1:   5 40(sub) 44(all), aP(31, 0)    6.59   11.15   14.30  67.61  86.70  78.32 pr:    951.58, r:     951.58
UM TTTSOLUTION  2:   6 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
UM TTTSOLUTION  3:   7 32(sub) 36(all), aP(31, 0)    5.64    6.47    9.32  71.01  87.66  88.86 pr:    321.75, r:     321.75
UM TTTSOLUTION  4:   8 29(sub) 32(all), mC(28, 2)    6.58   41.10   10.61  90.65 104.95  89.35 pr:   1385.36, r:    2770.71
UM TTTSOLUTION  5:   9 32(sub) 30(all), mP(34, 1)   13.89   52.79   37.61  89.19  97.82  90.76 pr:  27319.90, r:   27319.90
Peak table: 170(sub) 170(all)
Best cell:    40 indexed, Niggli aP(31, 0):     6.59    11.15    14.30    67.61    86.70    78.32 prim:    951.58, red:     951.58
UM TTTSOLUTION  1:  10 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
UM TTTSOLUTION  2:  11 32(sub) 36(all), aP(31, 0)    5.64    6.47    9.32  71.01  87.66  88.86 pr:    321.75, r:     321.75
UM TTTSOLUTION  3:  12 32(sub) 30(all), mP(34, 1)   13.89   52.79   37.61  89.19  97.82  90.76 pr:  27319.90, r:   27319.90
Peak table: 170(sub) 170(all)
Best cell:    42 indexed, Niggli mC(30, 2):    11.14   132.60     6.68    90.39   100.70    89.05 prim:   4844.34, red:    9688.68
UM TTTSOLUTION  1:  13 41(sub) 60(all), aP(31, 0)    6.54   10.57   15.38  72.56  80.13  74.91 pr:    974.69, r:     974.69
UM TTTSOLUTION  2:  14 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
UM TTTSOLUTION  3:  15 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
Peak table: 170(sub) 170(all)
Best cell:    41 indexed, Niggli aP(31, 0):     6.54    10.57    15.38    72.56    80.13    74.91 prim:    974.69, red:     974.69
UM TTTSOLUTION  1:  16 44(sub) 54(all), aP(44, 0)    6.85    7.65   10.30 109.31 104.16  90.34 pr:    491.56, r:     491.56
UM TTTSOLUTION  2:  17 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
UM TTTSOLUTION  3:  18 38(sub) 44(all), aP(31, 0)   10.95   13.95   24.91  75.44  83.45  75.69 pr:   3563.64, r:    3563.64
UM TTTSOLUTION  4:  19 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
Peak table: 170(sub) 170(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.85     7.65    10.30   109.31   104.16    90.34 prim:    491.56, red:     491.56
UM TTTSOLUTION  1:  20 44(sub) 54(all), aP(44, 0)    6.85    7.65   10.30 109.31 104.16  90.34 pr:    491.56, r:     491.56
UM TTTSOLUTION  2:  21 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  3:  22 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
UM TTTSOLUTION  4:  23 42(sub) 46(all), aP(31, 0)   10.80   13.91   25.03  76.33  82.53  75.37 pr:   3524.76, r:    3524.76
UM TTTSOLUTION  5:  24 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
Peak table: 170(sub) 170(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.85     7.65    10.30   109.31   104.16    90.34 prim:    491.56, red:     491.56
UM TTTSOLUTION  1:  25 44(sub) 54(all), aP(44, 0)    6.85    7.65   10.30 109.31 104.16  90.34 pr:    491.56, r:     491.56
UM TTTSOLUTION  2:  26 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  3:  27 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
UM TTTSOLUTION  4:  28 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
Peak table: 170(sub) 170(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.85     7.65    10.30   109.31   104.16    90.34 prim:    491.56, red:     491.56
UM TTTSOLUTION  1:  29 44(sub) 54(all), aP(44, 0)    6.85    7.65   10.30 109.31 104.16  90.34 pr:    491.56, r:     491.56
UM TTTSOLUTION  2:  30 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  3:  31 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
UM TTTSOLUTION  4:  32 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
Peak table: 170(sub) 170(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.85     7.65    10.30   109.31   104.16    90.34 prim:    491.56, red:     491.56
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  33 44(sub) 54(all), aP(44, 0)    6.85    7.65   10.30 109.31 104.16  90.34 pr:    491.56, r:     491.56
UM TTTSOLUTION  2:  34 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  3:  35 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
UM TTTSOLUTION  4:  36 42(sub) 42(all), mC(30, 2)   11.14  132.60    6.68  90.39 100.70  89.05 pr:   4844.34, r:    9688.68
Peak table: 170(sub) 170(all)
Best cell:    44 indexed, Niggli aP(44, 0):     6.85     7.65    10.30   109.31   104.16    90.34 prim:    491.56, red:     491.56
UM TTTSOLUTION  1:  37 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  2:  38 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.58    10.67    15.69    74.16    79.83    75.46 prim:   1018.87, red:    1018.87
UM TTTSOLUTION  1:  39 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  2:  40 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.58    10.67    15.69    74.16    79.83    75.46 prim:   1018.87, red:    1018.87
UM TTTSOLUTION  1:  41 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  2:  42 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.58    10.67    15.69    74.16    79.83    75.46 prim:   1018.87, red:    1018.87
UM TTTSOLUTION  1:  43 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  2:  44 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.58    10.67    15.69    74.16    79.83    75.46 prim:   1018.87, red:    1018.87
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  2:  46 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.58    10.67    15.69    74.16    79.83    75.46 prim:   1018.87, red:    1018.87
UM TTTSOLUTION  1:  47 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  2:  48 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.58    10.67    15.69    74.16    79.83    75.46 prim:   1018.87, red:    1018.87
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  49 54(sub) 56(all), aP(31, 0)    6.58   10.67   15.69  74.16  79.83  75.46 pr:   1018.87, r:    1018.87
UM TTTSOLUTION  2:  50 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    54 indexed, Niggli aP(31, 0):     6.58    10.67    15.69    74.16    79.83    75.46 prim:   1018.87, red:    1018.87
UM TTTSOLUTION  1:  51 50(sub) 46(all), mC(39, 2)   19.63    8.24   13.02  89.79 106.80  89.96 pr:   1007.64, r:    2015.27
UM TTTSOLUTION  2:  52 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    50 indexed, Niggli mC(39, 2):    19.63     8.24    13.02    89.79   106.80    89.96 prim:   1007.64, red:    2015.27
UM TTTSOLUTION  1:  53 50(sub) 46(all), mC(39, 2)   19.63    8.24   13.02  89.79 106.80  89.96 pr:   1007.64, r:    2015.27
UM TTTSOLUTION  2:  54 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    50 indexed, Niggli mC(39, 2):    19.63     8.24    13.02    89.79   106.80    89.96 prim:   1007.64, red:    2015.27
UM TTTSOLUTION  1:  55 50(sub) 46(all), mC(39, 2)   19.63    8.24   13.02  89.79 106.80  89.96 pr:   1007.64, r:    2015.27
UM TTTSOLUTION  2:  56 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    50 indexed, Niggli mC(39, 2):    19.63     8.24    13.02    89.79   106.80    89.96 prim:   1007.64, red:    2015.27
UM TTTSOLUTION  1:  57 50(sub) 46(all), mC(39, 2)   19.63    8.24   13.02  89.79 106.80  89.96 pr:   1007.64, r:    2015.27
UM TTTSOLUTION  2:  58 53(sub) 48(all), aP(44, 0)   10.86   12.91   15.73  99.52  99.56 108.86 pr:   2000.14, r:    2000.14
Peak table: 170(sub) 170(all)
Best cell:    50 indexed, Niggli mC(39, 2):    19.63     8.24    13.02    89.79   106.80    89.96 prim:   1007.64, red:    2015.27
Make subset: 0.00001
Make T-vectors: 0.05253
Make unit cell: 0.31973
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 62 obs out of 170 (total:170,skipped:0) (36.47%)
   UB - matrix:
      -0.002540    0.002392   -0.000606   (  0.000017    0.000023    0.000008 )
       0.001622    0.001002    0.000957   (  0.000015    0.000020    0.000007 )
       0.001404    0.000639   -0.001666   (  0.000013    0.000019    0.000007 )
   M - matrix:
       0.000011   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.23(4) 10.65(4) 13.01(7)       
      74.5(4)  89.7(4)  67.1(4)  
      V = 1006(7) 
UB fit with 62 obs out of 170 (total:170,skipped:0) (36.47%)
   UB - matrix:
      -0.002547    0.002395   -0.000611   (  0.000012    0.000004    0.000005 )
       0.001614    0.001003    0.000959   (  0.000015    0.000005    0.000006 )
       0.001418    0.000629   -0.001662   (  0.000022    0.000008    0.000009 )
   M - matrix:
       0.000011   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.23(4) 10.65(4) 13.01(7)       
      74.5(4)  89.7(4)  67.1(4)  
      V = 1006(7) 
UB fit with 64 obs out of 170 (total:170,skipped:0) (37.65%)
   UB - matrix:
      -0.002546    0.002395   -0.000612   (  0.000012    0.000004    0.000005 )
       0.001614    0.001003    0.000959   (  0.000015    0.000005    0.000006 )
       0.001419    0.000629   -0.001663   (  0.000022    0.000008    0.000009 )
   M - matrix:
       0.000011   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.23(4) 10.65(4) 13.01(7)       
      74.5(4)  89.7(4)  67.1(4)  
      V = 1006(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 62 obs out of 170 (total:170,skipped:0) (36.47%)
   UB - matrix:
      -0.002547    0.002395   -0.000611   (  0.000012    0.000004    0.000005 )
       0.001614    0.001003    0.000959   (  0.000015    0.000005    0.000006 )
       0.001418    0.000629   -0.001662   (  0.000022    0.000008    0.000009 )
   M - matrix:
       0.000011   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000002   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000002    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.23(4) 10.65(4) 13.01(7)       
      74.5(4)  89.7(4)  67.1(4)  
      V = 1006(7) 
   No constraint
   UB - matrix:
       0.001196   -0.001345    0.000612   (  0.000002    0.000008    0.000004 )
       0.000498    0.002125   -0.000966   (  0.000003    0.000013    0.000006 )
       0.000309    0.001756    0.001654   (  0.000004    0.000018    0.000009 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001196   -0.001345    0.000612   (  0.000002    0.000008    0.000004 )
       0.000498    0.002125   -0.000966   (  0.000003    0.000013    0.000006 )
       0.000309    0.001756    0.001654   (  0.000004    0.000018    0.000009 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 170 (total:170,skipped:0) (28.24%)
    unit cell:
      19.66(4)   8.18(3) 13.02(6)       
      90.3(3)  106.5(3)  89.8(2)  
      V = 2009(13) 
    unit cell:
      19.80(4)   8.00(7) 13.21(7)       
      90.0     106.2(4)  90.0     
      V = 2009(20) 
   No constraint
   UB - matrix:
       0.001197   -0.001345    0.000608   (  0.000002    0.000011    0.000005 )
       0.000490    0.002192   -0.000986   (  0.000002    0.000011    0.000005 )
       0.000304    0.001827    0.001633   (  0.000002    0.000013    0.000005 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001197   -0.001345    0.000608   (  0.000002    0.000011    0.000005 )
       0.000490    0.002192   -0.000986   (  0.000002    0.000011    0.000005 )
       0.000304    0.001827    0.001633   (  0.000002    0.000013    0.000005 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 160 (total:160,skipped:0) (40.00%)
    unit cell:
      19.68(5)   7.96(2) 13.05(4)       
      90.0(2)  106.2(2)  90.2(2)  
      V = 1963(10) 
    unit cell:
      19.68(4)   7.94(7) 13.08(6)       
      90.0     106.3(4)  90.0     
      V = 1963(20) 
   No constraint
   UB - matrix:
       0.001197   -0.001345    0.000607   (  0.000002    0.000011    0.000005 )
       0.000490    0.002192   -0.000986   (  0.000002    0.000011    0.000005 )
       0.000304    0.001828    0.001632   (  0.000003    0.000014    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001197   -0.001345    0.000607   (  0.000002    0.000011    0.000005 )
       0.000490    0.002192   -0.000986   (  0.000002    0.000011    0.000005 )
       0.000304    0.001828    0.001632   (  0.000003    0.000014    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 160 (total:160,skipped:0) (40.00%)
    unit cell:
      19.68(5)   7.96(2) 13.06(4)       
      90.0(3)  106.1(2)  90.3(2)  
      V = 1964(10) 
    unit cell:
      19.69(4)   7.94(7) 13.08(6)       
      90.0     106.3(4)  90.0     
      V = 1964(20) 
   No constraint
   UB - matrix:
       0.001197   -0.001345    0.000607   (  0.000002    0.000011    0.000005 )
       0.000490    0.002192   -0.000986   (  0.000002    0.000011    0.000005 )
       0.000304    0.001828    0.001632   (  0.000003    0.000014    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001197   -0.001345    0.000607   (  0.000002    0.000011    0.000005 )
       0.000490    0.002192   -0.000986   (  0.000002    0.000011    0.000005 )
       0.000304    0.001828    0.001632   (  0.000003    0.000014    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 64 obs out of 160 (total:160,skipped:0) (40.00%)
    unit cell:
      19.68(5)   7.96(2) 13.06(4)       
      90.0(3)  106.1(2)  90.3(2)  
      V = 1964(10) 
    unit cell:
      19.69(4)   7.94(7) 13.08(6)       
      90.0     106.3(4)  90.0     
      V = 1964(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:24 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:24 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: 489 peaks in the peak location table
489 peak locations are merged to 163 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 163 unindexed peaks to the CrysAlis peak table (163 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:24 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 INFO: Dirax started...
182 peak differences on 98 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 1726740504!
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 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTTSOLUTION  1:   2 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTTSOLUTION  1:   3 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTTSOLUTION  1:   4 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
UM TTTSOLUTION  2:   5 42(sub) 48(all), aP(31, 0)    6.48   10.60   22.97  86.21  82.07  73.78 pr:   1500.24, r:    1500.24
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   6 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
UM TTTSOLUTION  2:   7 42(sub) 48(all), aP(31, 0)    6.48   10.60   22.97  86.21  82.07  73.78 pr:   1500.24, r:    1500.24
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTTSOLUTION  1:   8 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
UM TTTSOLUTION  2:   9 42(sub) 48(all), aP(31, 0)    6.48   10.60   22.97  86.21  82.07  73.78 pr:   1500.24, r:    1500.24
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  10 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
UM TTTSOLUTION  2:  11 42(sub) 48(all), aP(31, 0)    6.48   10.60   22.97  86.21  82.07  73.78 pr:   1500.24, r:    1500.24
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTTSOLUTION  1:  12 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
UM TTTSOLUTION  2:  13 42(sub) 48(all), aP(31, 0)    6.48   10.60   22.97  86.21  82.07  73.78 pr:   1500.24, r:    1500.24
UM TTTSOLUTION  3:  14 47(sub) 46(all), mI(41, 2)    6.56    8.15   18.81  89.45  92.72  89.12 pr:    502.51, r:    1005.02
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  15 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
UM TTTSOLUTION  2:  16 42(sub) 48(all), aP(31, 0)    6.48   10.60   22.97  86.21  82.07  73.78 pr:   1500.24, r:    1500.24
UM TTTSOLUTION  3:  17 47(sub) 46(all), mI(41, 2)    6.56    8.15   18.81  89.45  92.72  89.12 pr:    502.51, r:    1005.02
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
UM TTTSOLUTION  1:  18 58(sub) 60(all), aP(31, 0)    6.53   10.59   15.56  73.91  79.71  74.36 pr:    988.99, r:     988.99
UM TTTSOLUTION  2:  19 42(sub) 48(all), aP(31, 0)    6.48   10.60   22.97  86.21  82.07  73.78 pr:   1500.24, r:    1500.24
UM TTTSOLUTION  3:  20 47(sub) 46(all), mI(41, 2)    6.56    8.15   18.81  89.45  92.72  89.12 pr:    502.51, r:    1005.02
Peak table: 182(sub) 182(all)
Best cell:    58 indexed, Niggli aP(31, 0):     6.53    10.59    15.56    73.91    79.71    74.36 prim:    988.99, red:     988.99
Make subset: 0.00001
Make T-vectors: 0.02035
Make unit cell: 0.11185
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 58 obs out of 182 (total:182,skipped:0) (31.87%)
   UB - matrix:
       0.001217   -0.002485    0.000078   (  0.000002    0.000011    0.000005 )
      -0.001940    0.000328   -0.001329   (  0.000002    0.000011    0.000005 )
       0.003302    0.000390   -0.001040   (  0.000003    0.000014    0.000006 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(3) 10.70(5) 15.50(6)       
      74.2(4)  79.0(3)  76.6(4)  
      V = 1020(8) 
UB fit with 58 obs out of 182 (total:182,skipped:0) (31.87%)
   UB - matrix:
       0.001159   -0.002419    0.000041   (  0.000013    0.000012    0.000006 )
      -0.001924    0.000301   -0.001310   (  0.000012    0.000011    0.000006 )
       0.003222    0.000471   -0.001081   (  0.000016    0.000014    0.000008 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(3) 10.70(5) 15.50(6)       
      74.2(4)  79.0(3)  76.6(4)  
      V = 1020(8) 
UB fit with 60 obs out of 182 (total:182,skipped:0) (32.97%)
   UB - matrix:
       0.001151   -0.002410    0.000034   (  0.000012    0.000011    0.000006 )
      -0.001918    0.000293   -0.001302   (  0.000011    0.000010    0.000005 )
       0.003203    0.000491   -0.001092   (  0.000016    0.000014    0.000007 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.66(3) 10.71(5) 15.51(6)       
      74.2(4)  78.7(3)  77.0(4)  
      V = 1027(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 58 obs out of 182 (total:182,skipped:0) (31.87%)
   UB - matrix:
       0.001159   -0.002419    0.000041   (  0.000013    0.000012    0.000006 )
      -0.001924    0.000301   -0.001310   (  0.000012    0.000011    0.000006 )
       0.003222    0.000471   -0.001081   (  0.000016    0.000014    0.000008 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(3) 10.70(5) 15.50(6)       
      74.2(4)  79.0(3)  76.6(4)  
      V = 1020(8) 
   UB - matrix:
       0.001151   -0.002410    0.000034   (  0.000012    0.000011    0.000006 )
      -0.001918    0.000293   -0.001302   (  0.000011    0.000010    0.000005 )
       0.003203    0.000491   -0.001092   (  0.000016    0.000014    0.000007 )
   M - matrix:
       0.000015   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 58 obs out of 182 (total:182,skipped:0) (31.87%)
    unit cell:
       6.66(3) 10.71(5) 15.51(6)       
      74.2(4)  78.7(3)  77.0(4)  
      V = 1027(7) 
   UB - matrix:
       0.001165   -0.002428    0.000049   (  0.000016    0.000014    0.000008 )
      -0.001942    0.000336   -0.001325   (  0.000013    0.000011    0.000006 )
       0.003223    0.000490   -0.001085   (  0.000014    0.000012    0.000007 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 163 (total:163,skipped:0) (47.85%)
    unit cell:
       6.61(2) 10.69(6) 15.43(6)       
      73.2(4)  79.2(3)  76.4(4)  
      V = 1006(8) 
   UB - matrix:
       0.001172   -0.002435    0.000054   (  0.000015    0.000014    0.000008 )
      -0.001940    0.000337   -0.001325   (  0.000012    0.000011    0.000006 )
       0.003220    0.000496   -0.001088   (  0.000013    0.000012    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 76 obs out of 163 (total:163,skipped:0) (46.63%)
    unit cell:
       6.62(2) 10.67(6) 15.43(6)       
      73.0(4)  79.1(3)  76.3(4)  
      V = 1003(8) 
   UB - matrix:
       0.001184   -0.002446    0.000061   (  0.000014    0.000013    0.000007 )
      -0.001949    0.000346   -0.001331   (  0.000011    0.000010    0.000005 )
       0.003223    0.000493   -0.001086   (  0.000013    0.000012    0.000006 )
   M - matrix:
       0.000016   -0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 76 obs out of 163 (total:163,skipped:0) (46.63%)
    unit cell:
       6.60(2) 10.65(5) 15.41(6)       
      72.7(4)  79.3(3)  76.0(4)  
      V = 996(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:25 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:25 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: 498 peaks in the peak location table
498 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 12:08:25 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 INFO: Dirax started...
174 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 1726740505!
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) 70(all), aP(31, 0)    6.62    8.24   10.54  68.79  74.81  87.74 pr:    516.43, r:     516.43
UM TTTSOLUTION  2:   2 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.62     8.24    10.54    68.79    74.81    87.74 prim:    516.43, red:     516.43
UM TTTSOLUTION  1:   3 78(sub) 70(all), aP(31, 0)    6.62    8.24   10.54  68.79  74.81  87.74 pr:    516.43, r:     516.43
UM TTTSOLUTION  2:   4 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.62     8.24    10.54    68.79    74.81    87.74 prim:    516.43, red:     516.43
UM TTTSOLUTION  1:   5 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    62 indexed, Niggli mI(39, 2):    13.01     8.32    19.65    89.23   106.43    89.40 prim:   1019.72, red:    2039.45
UM TTTSOLUTION  1:   6 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    62 indexed, Niggli mI(39, 2):    13.01     8.32    19.65    89.23   106.43    89.40 prim:   1019.72, red:    2039.45
UM TTTSOLUTION  1:   7 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    62 indexed, Niggli mI(39, 2):    13.01     8.32    19.65    89.23   106.43    89.40 prim:   1019.72, red:    2039.45
UM TTTSOLUTION  1:   8 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    62 indexed, Niggli mI(39, 2):    13.01     8.32    19.65    89.23   106.43    89.40 prim:   1019.72, red:    2039.45
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    62 indexed, Niggli mI(39, 2):    13.01     8.32    19.65    89.23   106.43    89.40 prim:   1019.72, red:    2039.45
UM TTTSOLUTION  1:  10 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  11 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
UM TTTSOLUTION  3:  12 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
UM TTTSOLUTION  1:  13 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  14 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
UM TTTSOLUTION  3:  15 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
UM TTTSOLUTION  1:  16 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  17 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
UM TTTSOLUTION  3:  18 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
UM TTTSOLUTION  1:  19 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  20 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
UM TTTSOLUTION  3:  21 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  23 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
UM TTTSOLUTION  1:  24 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  25 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  27 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
UM TTTSOLUTION  1:  28 80(sub) 74(all), aP(31, 0)    6.58    7.99   10.53  69.70  75.86  89.50 pr:    501.69, r:     501.69
UM TTTSOLUTION  2:  29 62(sub) 52(all), aP(44, 0)   10.80   12.99   15.88  99.94  98.89 109.40 pr:   2014.85, r:    2014.85
UM TTTSOLUTION  3:  30 62(sub) 50(all), mI(39, 2)   13.01    8.32   19.65  89.23 106.43  89.40 pr:   1019.72, r:    2039.45
Peak table: 174(sub) 174(all)
Best cell:    80 indexed, Niggli aP(31, 0):     6.58     7.99    10.53    69.70    75.86    89.50 prim:    501.69, red:     501.69
Make subset: 0.00001
Make T-vectors: 0.02965
Make unit cell: 0.23096
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 174 (total:174,skipped:0) (42.53%)
   UB - matrix:
      -0.001152   -0.002433    0.002365   (  0.000014    0.000013    0.000007 )
       0.001995    0.001693    0.000986   (  0.000011    0.000010    0.000005 )
      -0.003207    0.001582    0.000596   (  0.000013    0.000012    0.000006 )
   M - matrix:
       0.000015    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:
       6.62(3)  8.01(4) 10.55(4)       
      68.9(4)  75.4(4)  88.8(4)  
      V = 504(4) 
UB fit with 74 obs out of 174 (total:174,skipped:0) (42.53%)
   UB - matrix:
      -0.001163   -0.002462    0.002377   (  0.000014    0.000018    0.000006 )
       0.001962    0.001660    0.000990   (  0.000013    0.000017    0.000006 )
      -0.003197    0.001593    0.000593   (  0.000015    0.000020    0.000006 )
   M - matrix:
       0.000015    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:
       6.62(3)  8.01(4) 10.55(4)       
      68.9(4)  75.4(4)  88.8(4)  
      V = 504(4) 
UB fit with 74 obs out of 174 (total:174,skipped:0) (42.53%)
   UB - matrix:
      -0.001162   -0.002456    0.002379   (  0.000011    0.000014    0.000005 )
       0.001937    0.001627    0.000997   (  0.000012    0.000015    0.000005 )
      -0.003203    0.001594    0.000596   (  0.000015    0.000018    0.000007 )
   M - matrix:
       0.000015    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:
       6.64(3)  8.07(3) 10.56(4)       
      68.6(4)  75.1(3)  88.2(3)  
      V = 508(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 174 (total:174,skipped:0) (42.53%)
   UB - matrix:
      -0.001163   -0.002462    0.002377   (  0.000014    0.000018    0.000006 )
       0.001962    0.001660    0.000990   (  0.000013    0.000017    0.000006 )
      -0.003197    0.001593    0.000593   (  0.000015    0.000020    0.000006 )
   M - matrix:
       0.000015    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:
       6.62(3)  8.01(4) 10.55(4)       
      68.9(4)  75.4(4)  88.8(4)  
      V = 504(4) 
   UB - matrix:
      -0.001162   -0.002456    0.002379   (  0.000011    0.000014    0.000005 )
       0.001937    0.001627    0.000997   (  0.000012    0.000015    0.000005 )
      -0.003203    0.001594    0.000596   (  0.000015    0.000018    0.000007 )
   M - matrix:
       0.000015    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 74 obs out of 174 (total:174,skipped:0) (42.53%)
    unit cell:
       6.64(3)  8.07(3) 10.56(4)       
      68.6(4)  75.1(3)  88.2(3)  
      V = 508(3) 
   UB - matrix:
      -0.001167   -0.002484    0.002381   (  0.000016    0.000022    0.000008 )
       0.001949    0.001659    0.000986   (  0.000015    0.000020    0.000007 )
      -0.003221    0.001574    0.000595   (  0.000013    0.000018    0.000006 )
   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 88 obs out of 164 (total:164,skipped:0) (53.66%)
    unit cell:
       6.61(3)  8.02(4) 10.58(5)       
      68.5(5)  75.2(4)  88.7(4)  
      V = 503(4) 
   UB - matrix:
      -0.001167   -0.002484    0.002381   (  0.000016    0.000022    0.000008 )
       0.001949    0.001659    0.000986   (  0.000015    0.000020    0.000007 )
      -0.003221    0.001574    0.000595   (  0.000013    0.000018    0.000006 )
   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 88 obs out of 164 (total:164,skipped:0) (53.66%)
    unit cell:
       6.61(3)  8.02(4) 10.58(5)       
      68.5(5)  75.2(4)  88.7(4)  
      V = 503(4) 
   UB - matrix:
      -0.001167   -0.002484    0.002381   (  0.000016    0.000022    0.000008 )
       0.001949    0.001659    0.000986   (  0.000015    0.000020    0.000007 )
      -0.003221    0.001574    0.000595   (  0.000013    0.000018    0.000006 )
   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 88 obs out of 164 (total:164,skipped:0) (53.66%)
    unit cell:
       6.61(3)  8.02(4) 10.58(5)       
      68.5(5)  75.2(4)  88.7(4)  
      V = 503(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:25 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:25 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: 505 peaks in the peak location table
505 peak locations are merged to 165 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 165 unindexed peaks to the CrysAlis peak table (165 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:25 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 INFO: Dirax started...
174 peak differences on 101 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 1726740505!
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) 74(all), aP(31, 0)    6.62    8.18   10.55  69.22  75.17  87.98 pr:    514.97, r:     514.97
UM TTTSOLUTION  2:   2 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
Peak table: 174(sub) 174(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.62     8.18    10.55    69.22    75.17    87.98 prim:    514.97, red:     514.97
UM TTTSOLUTION  1:   3 78(sub) 74(all), aP(31, 0)    6.62    8.18   10.55  69.22  75.17  87.98 pr:    514.97, r:     514.97
UM TTTSOLUTION  2:   4 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
Peak table: 174(sub) 174(all)
Best cell:    78 indexed, Niggli aP(31, 0):     6.62     8.18    10.55    69.22    75.17    87.98 prim:    514.97, red:     514.97
UM TTTSOLUTION  1:   5 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
Peak table: 174(sub) 174(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.05     8.24    19.70    89.23   106.00    89.46 prim:   1018.47, red:    2036.94
UM TTTSOLUTION  1:   6 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
Peak table: 174(sub) 174(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.05     8.24    19.70    89.23   106.00    89.46 prim:   1018.47, red:    2036.94
UM TTTSOLUTION  1:   7 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
Peak table: 174(sub) 174(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.05     8.24    19.70    89.23   106.00    89.46 prim:   1018.47, red:    2036.94
UM TTTSOLUTION  1:   8 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
Peak table: 174(sub) 174(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.05     8.24    19.70    89.23   106.00    89.46 prim:   1018.47, red:    2036.94
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:   9 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
Peak table: 174(sub) 174(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.05     8.24    19.70    89.23   106.00    89.46 prim:   1018.47, red:    2036.94
UM TTTSOLUTION  1:  10 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  11 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  12 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
UM TTTSOLUTION  1:  13 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  14 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  15 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
UM TTTSOLUTION  1:  16 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  17 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  18 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
UM TTTSOLUTION  1:  19 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  20 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  21 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  22 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  23 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  24 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
UM TTTSOLUTION  1:  25 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  26 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  27 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  28 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  29 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  30 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
UM TTTSOLUTION  1:  31 76(sub) 78(all), aP(31, 0)    6.53    8.24   10.59  68.10  74.85  89.28 pr:    508.23, r:     508.23
UM TTTSOLUTION  2:  32 64(sub) 52(all), mI(39, 2)   13.05    8.24   19.70  89.23 106.00  89.46 pr:   1018.47, r:    2036.94
UM TTTSOLUTION  3:  33 61(sub) 52(all), aP(44, 0)   10.76   12.96   16.01  99.53  98.77 109.07 pr:   2028.85, r:    2028.85
Peak table: 174(sub) 174(all)
Best cell:    76 indexed, Niggli aP(31, 0):     6.53     8.24    10.59    68.10    74.85    89.28 prim:    508.23, red:     508.23
Make subset: 0.00001
Make T-vectors: 0.02780
Make unit cell: 0.18192
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 174 (total:174,skipped:0) (41.38%)
   UB - matrix:
      -0.001198   -0.002511    0.002389   (  0.000013    0.000017    0.000006 )
       0.001941    0.001634    0.000998   (  0.000012    0.000016    0.000005 )
      -0.003252    0.001516    0.000613   (  0.000017    0.000022    0.000007 )
   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:
       6.57(3)  8.10(4) 10.59(4)       
      68.0(4)  74.9(4)  89.2(4)  
      V = 502(4) 
UB fit with 78 obs out of 174 (total:174,skipped:0) (44.83%)
   UB - matrix:
      -0.001189   -0.002501    0.002386   (  0.000012    0.000015    0.000005 )
       0.001932    0.001624    0.000998   (  0.000011    0.000014    0.000005 )
      -0.003223    0.001559    0.000602   (  0.000015    0.000019    0.000007 )
   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:
       6.62(3)  8.07(3) 10.59(4)       
      68.0(4)  74.9(3)  88.6(3)  
      V = 505(3) 
UB fit with 80 obs out of 174 (total:174,skipped:0) (45.98%)
   UB - matrix:
      -0.001182   -0.002486    0.002384   (  0.000012    0.000015    0.000006 )
       0.001927    0.001612    0.001000   (  0.000012    0.000014    0.000005 )
      -0.003217    0.001573    0.000600   (  0.000015    0.000018    0.000007 )
   M - matrix:
       0.000015    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:
       6.63(3)  8.09(3) 10.59(4)       
      68.1(4)  74.8(3)  88.2(3)  
      V = 507(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 72 obs out of 174 (total:174,skipped:0) (41.38%)
   UB - matrix:
      -0.001198   -0.002511    0.002389   (  0.000013    0.000017    0.000006 )
       0.001941    0.001634    0.000998   (  0.000012    0.000016    0.000005 )
      -0.003252    0.001516    0.000613   (  0.000017    0.000022    0.000007 )
   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:
       6.57(3)  8.10(4) 10.59(4)       
      68.0(4)  74.9(4)  89.2(4)  
      V = 502(4) 
   No constraint
   UB - matrix:
       0.000000   -0.001307   -0.001193   (  0.000006    0.000008    0.000002 )
      -0.002435    0.002118   -0.000497   (  0.000012    0.000016    0.000003 )
       0.002926    0.001857   -0.000300   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000000   -0.001307   -0.001193   (  0.000006    0.000008    0.000002 )
      -0.002435    0.002118   -0.000497   (  0.000012    0.000016    0.000003 )
       0.002926    0.001857   -0.000300   (  0.000011    0.000015    0.000003 )
   M - matrix:
       0.000013    0.000002    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 174 (total:174,skipped:0) (32.18%)
    unit cell:
       6.61(2)  8.09(3) 18.96(4)       
      89.2(2)  93.8(2)  91.4(3)  
      V = 1011(6) 
    unit cell:
       6.47(7)   9.4(3)  17.97(12)       
      77(2)    102(1)   106(2)     
      V = 1011(30) 
   No constraint
   UB - matrix:
       0.000001   -0.001319   -0.001194   (  0.000008    0.000012    0.000003 )
      -0.002436    0.002145   -0.000494   (  0.000012    0.000017    0.000004 )
       0.002945    0.001848   -0.000301   (  0.000009    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:
       0.000001   -0.001319   -0.001194   (  0.000008    0.000012    0.000003 )
      -0.002436    0.002145   -0.000494   (  0.000012    0.000017    0.000004 )
       0.002945    0.001848   -0.000301   (  0.000009    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 74 obs out of 165 (total:165,skipped:0) (44.85%)
    unit cell:
       6.58(2)  8.04(3) 18.95(5)       
      89.4(2)  93.6(2)  91.1(3)  
      V = 1000(6) 
    unit cell:
       6.56(5)  8.03(16) 19.01(9)       
      91(1)    92.4(8)   90(1)    
      V = 1000(20) 
   No constraint
   UB - matrix:
       0.000012   -0.001336   -0.001196   (  0.000008    0.000011    0.000002 )
      -0.002443    0.002155   -0.000493   (  0.000012    0.000017    0.000004 )
       0.002942    0.001851   -0.000301   (  0.000009    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:
       0.000012   -0.001336   -0.001196   (  0.000008    0.000011    0.000002 )
      -0.002443    0.002155   -0.000493   (  0.000012    0.000017    0.000004 )
       0.002942    0.001851   -0.000301   (  0.000009    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 73 obs out of 165 (total:165,skipped:0) (44.24%)
    unit cell:
       6.58(2)  8.00(3) 18.93(5)       
      89.7(2)  93.4(2)  90.8(3)  
      V = 994(6) 
    unit cell:
       6.521(19)  8.06(7) 18.92(4)       
      90.0       92.6(2)  90.0     
      V = 994(9) 
   No constraint
   UB - matrix:
       0.000021   -0.001349   -0.001197   (  0.000007    0.000011    0.000002 )
      -0.002456    0.002175   -0.000491   (  0.000011    0.000016    0.000003 )
       0.002949    0.001841   -0.000302   (  0.000009    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:
       0.000021   -0.001349   -0.001197   (  0.000007    0.000011    0.000002 )
      -0.002456    0.002175   -0.000491   (  0.000011    0.000016    0.000003 )
       0.002949    0.001841   -0.000302   (  0.000009    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 73 obs out of 165 (total:165,skipped:0) (44.24%)
    unit cell:
       6.55(2)  7.96(3) 18.92(5)       
      89.9(2)  93.3(2)  90.3(3)  
      V = 985(5) 
    unit cell:
       6.538(19)  7.97(7) 18.92(3)       
      90.0       92.9(2)  90.0     
      V = 985(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:26 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:26 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: 515 peaks in the peak location table
515 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 12:08:26 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 INFO: Dirax started...
176 peak differences on 103 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 1726740506!
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 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
UM TTTSOLUTION  2:   2 35(sub) 28(all), aP(44, 0)    6.57   10.42   20.56  97.72  97.75 106.81 pr:   1312.54, r:    1312.54
Peak table: 176(sub) 176(all)
Best cell:    42 indexed, Niggli mC(27, 2):    19.83     6.49    16.77    89.73   113.18    89.25 prim:    992.39, red:    1984.79
UM TTTSOLUTION  1:   3 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
UM TTTSOLUTION  2:   4 35(sub) 28(all), aP(44, 0)    6.57   10.42   20.56  97.72  97.75 106.81 pr:   1312.54, r:    1312.54
Peak table: 176(sub) 176(all)
Best cell:    42 indexed, Niggli mC(27, 2):    19.83     6.49    16.77    89.73   113.18    89.25 prim:    992.39, red:    1984.79
UM TTTSOLUTION  1:   5 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:   6 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTTSOLUTION  1:   7 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:   8 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:   9 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTTSOLUTION  1:  10 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:  11 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:  12 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTTSOLUTION  1:  13 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:  14 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:  15 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  16 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:  17 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:  18 46(sub) 50(all), aP(31, 0)    6.47   10.52   29.76  86.61  84.24  76.15 pr:   1956.73, r:    1956.73
UM TTTSOLUTION  4:  19 44(sub) 48(all), aP(44, 0)    6.37    7.34   10.56 100.59  97.80  96.09 pr:    476.66, r:     476.66
UM TTTSOLUTION  5:  20 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTTSOLUTION  1:  21 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:  22 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:  23 46(sub) 50(all), aP(31, 0)    6.47   10.52   29.76  86.61  84.24  76.15 pr:   1956.73, r:    1956.73
UM TTTSOLUTION  4:  24 44(sub) 48(all), aP(44, 0)    6.37    7.34   10.56 100.59  97.80  96.09 pr:    476.66, r:     476.66
UM TTTSOLUTION  5:  25 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  26 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:  27 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:  28 46(sub) 50(all), aP(31, 0)    6.47   10.52   29.76  86.61  84.24  76.15 pr:   1956.73, r:    1956.73
UM TTTSOLUTION  4:  29 44(sub) 48(all), aP(44, 0)    6.37    7.34   10.56 100.59  97.80  96.09 pr:    476.66, r:     476.66
UM TTTSOLUTION  5:  30 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTTSOLUTION  1:  31 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:  32 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:  33 46(sub) 50(all), aP(31, 0)    6.47   10.52   29.76  86.61  84.24  76.15 pr:   1956.73, r:    1956.73
UM TTTSOLUTION  4:  34 44(sub) 48(all), aP(44, 0)    6.37    7.34   10.56 100.59  97.80  96.09 pr:    476.66, r:     476.66
UM TTTSOLUTION  5:  35 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  36 56(sub) 60(all), aP(31, 0)    6.57    7.03   10.37  71.03  72.70  85.22 pr:    433.14, r:     433.14
UM TTTSOLUTION  2:  37 42(sub) 60(all), aP(31, 0)    6.50   10.50   22.82  82.34  82.16  76.74 pr:   1493.17, r:    1493.17
UM TTTSOLUTION  3:  38 46(sub) 50(all), aP(31, 0)    6.47   10.52   29.76  86.61  84.24  76.15 pr:   1956.73, r:    1956.73
UM TTTSOLUTION  4:  39 44(sub) 48(all), aP(44, 0)    6.37    7.34   10.56 100.59  97.80  96.09 pr:    476.66, r:     476.66
UM TTTSOLUTION  5:  40 42(sub) 36(all), mC(27, 2)   19.83    6.49   16.77  89.73 113.18  89.25 pr:    992.39, r:    1984.79
Peak table: 176(sub) 176(all)
Best cell:    56 indexed, Niggli aP(31, 0):     6.57     7.03    10.37    71.03    72.70    85.22 prim:    433.14, red:     433.14
UM TTTSOLUTION  1:  41 68(sub) 64(all), aP(31, 0)    6.59    7.18   10.43  70.17  73.45  86.27 pr:    444.76, r:     444.76
Peak table: 176(sub) 176(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.59     7.18    10.43    70.17    73.45    86.27 prim:    444.76, red:     444.76
UM TTTSOLUTION  1:  42 68(sub) 64(all), aP(31, 0)    6.59    7.18   10.43  70.17  73.45  86.27 pr:    444.76, r:     444.76
Peak table: 176(sub) 176(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.59     7.18    10.43    70.17    73.45    86.27 prim:    444.76, red:     444.76
UM TTTSOLUTION  1:  43 68(sub) 64(all), aP(31, 0)    6.59    7.18   10.43  70.17  73.45  86.27 pr:    444.76, r:     444.76
Peak table: 176(sub) 176(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.59     7.18    10.43    70.17    73.45    86.27 prim:    444.76, red:     444.76
UM TTTSOLUTION  1:  44 68(sub) 64(all), aP(31, 0)    6.59    7.18   10.43  70.17  73.45  86.27 pr:    444.76, r:     444.76
Peak table: 176(sub) 176(all)
Best cell:    68 indexed, Niggli aP(31, 0):     6.59     7.18    10.43    70.17    73.45    86.27 prim:    444.76, red:     444.76
Make subset: 0.00001
Make T-vectors: 0.02943
Make unit cell: 0.20620
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 62 obs out of 176 (total:176,skipped:0) (35.23%)
   UB - matrix:
       0.001355   -0.000240   -0.002442   (  0.000007    0.000011    0.000002 )
      -0.002199    0.002863   -0.000911   (  0.000011    0.000016    0.000003 )
       0.003026    0.002359   -0.000549   (  0.000009    0.000014    0.000003 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.64(4)  7.33(4) 10.51(4)       
      69.2(4)  74.8(4)  87.7(4)  
      V = 461(4) 
UB fit with 62 obs out of 176 (total:176,skipped:0) (35.23%)
   UB - matrix:
       0.001291   -0.000191   -0.002414   (  0.000018    0.000015    0.000007 )
      -0.002138    0.002812   -0.000942   (  0.000017    0.000014    0.000006 )
       0.003024    0.002350   -0.000548   (  0.000025    0.000021    0.000009 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.64(4)  7.33(4) 10.51(4)       
      69.2(4)  74.8(4)  87.7(4)  
      V = 461(4) 
UB fit with 64 obs out of 176 (total:176,skipped:0) (36.36%)
   UB - matrix:
       0.001282   -0.000186   -0.002410   (  0.000018    0.000016    0.000007 )
      -0.002141    0.002813   -0.000941   (  0.000016    0.000014    0.000006 )
       0.003020    0.002352   -0.000546   (  0.000024    0.000021    0.000009 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.65(3)  7.33(3) 10.53(4)       
      69.1(4)  74.9(4)  87.7(4)  
      V = 462(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 62 obs out of 176 (total:176,skipped:0) (35.23%)
   UB - matrix:
       0.001291   -0.000191   -0.002414   (  0.000018    0.000015    0.000007 )
      -0.002138    0.002812   -0.000942   (  0.000017    0.000014    0.000006 )
       0.003024    0.002350   -0.000548   (  0.000025    0.000021    0.000009 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.64(4)  7.33(4) 10.51(4)       
      69.2(4)  74.8(4)  87.7(4)  
      V = 461(4) 
   UB - matrix:
       0.001270    0.002584    0.002407   (  0.000020    0.000023    0.000007 )
      -0.002135   -0.001867    0.000943   (  0.000016    0.000019    0.000006 )
       0.003018   -0.001807    0.000546   (  0.000023    0.000028    0.000009 )
   M - matrix:
       0.000015    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 176 (total:176,skipped:0) (37.50%)
    unit cell:
        6.65(4)   7.34(4) 10.47(5)       
      109.9(5)  103.4(5)  92.1(5)  
      V = 464(4) 
   UB - matrix:
       0.001173    0.002492    0.002383   (  0.000020    0.000026    0.000007 )
      -0.001960   -0.001672    0.000983   (  0.000027    0.000035    0.000010 )
       0.003205   -0.001587    0.000593   (  0.000019    0.000026    0.000007 )
   M - matrix:
       0.000015    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 91 obs out of 168 (total:168,skipped:0) (54.17%)
    unit cell:
        6.62(5)   7.97(6) 10.58(8)       
      111.5(7)  104.7(6)  89.0(6)  
      V = 500(6) 
   UB - matrix:
       0.001173    0.002504    0.002383   (  0.000016    0.000021    0.000008 )
      -0.001959   -0.001680    0.000983   (  0.000013    0.000017    0.000007 )
       0.003218   -0.001575    0.000594   (  0.000012    0.000016    0.000006 )
   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 91 obs out of 168 (total:168,skipped:0) (54.17%)
    unit cell:
        6.60(3)   7.96(3) 10.59(5)       
      111.6(4)  104.7(4)  89.1(3)  
      V = 499(4) 
   UB - matrix:
       0.001173    0.002504    0.002383   (  0.000016    0.000021    0.000008 )
      -0.001959   -0.001680    0.000983   (  0.000013    0.000017    0.000007 )
       0.003218   -0.001575    0.000594   (  0.000012    0.000016    0.000006 )
   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 91 obs out of 168 (total:168,skipped:0) (54.17%)
    unit cell:
        6.60(3)   7.96(3) 10.59(5)       
      111.6(4)  104.7(4)  89.1(3)  
      V = 499(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:27 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:27 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: 521 peaks in the peak location table
521 peak locations are merged to 171 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 171 unindexed peaks to the CrysAlis peak table (171 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:27 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...
178 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 1726740507!
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 24(sub) 30(all), aP(44, 0)   65.21   83.70   93.40 109.16  94.33 101.51 pr: 466368.46, r:  466368.46
UM TTTSOLUTION  2:   2 24(sub) 24(all), aP(31, 0)   52.60   53.10  112.94  80.16  87.52  78.08 pr: 304087.01, r:  304087.01
UM TTTSOLUTION  3:   3 25(sub) 22(all), mC(30, 2)   31.77   85.26    8.25  89.04  95.68  89.12 pr:  11108.35, r:   22216.70
UM TTTSOLUTION  4:   4 20(sub) 22(all), aP(44, 0)   35.74   52.68   59.64 112.65  95.48 102.22 pr:  99294.41, r:   99294.41
UM TTTSOLUTION  5:   5 22(sub) 22(all), aP(31, 0)   39.73   56.74   64.03  65.61  89.99  73.06 pr: 124547.48, r:  124547.48
UM TTTSOLUTION  6:   6 20(sub) 22(all), aP(31, 0)   52.61   53.16   56.24  70.63  76.90  78.19 pr: 143062.91, r:  143062.91
UM TTTSOLUTION  7:   7 25(sub) 22(all), aP(44, 0)   52.74   63.48   78.73 111.80  94.11 110.01 pr: 223915.03, r:  223915.03
Peak table: 178(sub) 178(all)
Best cell:    24 indexed, Niggli aP(44, 0):    65.21    83.70    93.40   109.16    94.33   101.51 prim: 466368.46, red:  466368.46
UM TTTSOLUTION  1:   8 34(sub) 36(all), aP(44, 0)    6.25    8.32   10.10  99.64 104.38 111.31 pr:    454.11, r:     454.11
Peak table: 178(sub) 178(all)
Best cell:    34 indexed, Niggli aP(44, 0):     6.25     8.32    10.10    99.64   104.38   111.31 prim:    454.11, red:     454.11
UM TTTSOLUTION  1:   9 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  10 27(sub) 38(all), aP(31, 0)    8.22    9.47   10.85  81.87  68.26  83.77 pr:    775.67, r:     775.67
UM TTTSOLUTION  3:  11 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  12 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
UM TTTSOLUTION  5:  13 26(sub) 24(all), aP(31, 0)    7.78   14.44   19.30  88.82  86.82  75.54 pr:   2094.86, r:    2094.86
UM TTTSOLUTION  6:  14 24(sub) 20(all), aP(44, 0)    6.34    8.14   13.54 102.95 100.71  91.14 pr:    667.68, r:     667.68
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTTSOLUTION  1:  15 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  16 31(sub) 48(all), aP(31, 0)    6.79   10.32   15.29  70.34  89.84  73.71 pr:    963.39, r:     963.39
UM TTTSOLUTION  3:  17 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  18 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTTSOLUTION  1:  19 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  20 31(sub) 48(all), aP(31, 0)    6.79   10.32   15.29  70.34  89.84  73.71 pr:    963.39, r:     963.39
UM TTTSOLUTION  3:  21 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  22 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTTSOLUTION  1:  23 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  24 41(sub) 50(all), aP(31, 0)    6.80   10.44   15.08  69.78  80.04  75.89 pr:    969.55, r:     969.55
UM TTTSOLUTION  3:  25 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  26 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  28 41(sub) 50(all), aP(31, 0)    6.80   10.44   15.08  69.78  80.04  75.89 pr:    969.55, r:     969.55
UM TTTSOLUTION  3:  29 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  30 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTTSOLUTION  1:  31 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  32 41(sub) 50(all), aP(31, 0)    6.80   10.44   15.08  69.78  80.04  75.89 pr:    969.55, r:     969.55
UM TTTSOLUTION  3:  33 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  34 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  35 41(sub) 50(all), aP(31, 0)    6.80   10.44   15.08  69.78  80.04  75.89 pr:    969.55, r:     969.55
UM TTTSOLUTION  2:  36 50(sub) 46(all), mI(41, 2)    6.59    8.13   18.66  89.27  92.74  89.05 pr:    498.85, r:     997.70
Peak table: 178(sub) 178(all)
Best cell:    41 indexed, Niggli aP(31, 0):     6.80    10.44    15.08    69.78    80.04    75.89 prim:    969.55, red:     969.55
UM TTTSOLUTION  1:  37 50(sub) 46(all), mI(41, 2)    6.59    8.13   18.66  89.27  92.74  89.05 pr:    498.85, r:     997.70
Peak table: 178(sub) 178(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.59     8.13    18.66    89.27    92.74    89.05 prim:    498.85, red:     997.70
UM TTTSOLUTION  1:  38 50(sub) 46(all), mI(41, 2)    6.59    8.13   18.66  89.27  92.74  89.05 pr:    498.85, r:     997.70
UM TTTSOLUTION  2:  39 40(sub) 44(all), aP(31, 0)    6.65    8.26   31.03  86.36  87.52  87.25 pr:   1696.50, r:    1696.50
Peak table: 178(sub) 178(all)
Best cell:    50 indexed, Niggli mI(41, 2):     6.59     8.13    18.66    89.27    92.74    89.05 prim:    498.85, red:     997.70
UM TTTSOLUTION  1:  40 64(sub) 54(all), mC(39, 2)   19.59    8.15   13.10  89.34 106.72  89.98 pr:   1001.24, r:    2002.48
Peak table: 178(sub) 178(all)
Best cell:    64 indexed, Niggli mC(39, 2):    19.59     8.15    13.10    89.34   106.72    89.98 prim:   1001.24, red:    2002.48
UM TTTSOLUTION  1:  41 64(sub) 54(all), mC(39, 2)   19.59    8.15   13.10  89.34 106.72  89.98 pr:   1001.24, r:    2002.48
Peak table: 178(sub) 178(all)
Best cell:    64 indexed, Niggli mC(39, 2):    19.59     8.15    13.10    89.34   106.72    89.98 prim:   1001.24, red:    2002.48
UM TTTSOLUTION  1:  42 64(sub) 54(all), mC(39, 2)   19.59    8.15   13.10  89.34 106.72  89.98 pr:   1001.24, r:    2002.48
Peak table: 178(sub) 178(all)
Best cell:    64 indexed, Niggli mC(39, 2):    19.59     8.15    13.10    89.34   106.72    89.98 prim:   1001.24, red:    2002.48
UM TTTSOLUTION  1:  43 64(sub) 54(all), mC(39, 2)   19.59    8.15   13.10  89.34 106.72  89.98 pr:   1001.24, r:    2002.48
Peak table: 178(sub) 178(all)
Best cell:    64 indexed, Niggli mC(39, 2):    19.59     8.15    13.10    89.34   106.72    89.98 prim:   1001.24, red:    2002.48
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  44 64(sub) 54(all), mC(39, 2)   19.59    8.15   13.10  89.34 106.72  89.98 pr:   1001.24, r:    2002.48
Peak table: 178(sub) 178(all)
Best cell:    64 indexed, Niggli mC(39, 2):    19.59     8.15    13.10    89.34   106.72    89.98 prim:   1001.24, red:    2002.48
UM TTTSOLUTION  1:  45 64(sub) 54(all), mC(39, 2)   19.59    8.15   13.10  89.34 106.72  89.98 pr:   1001.24, r:    2002.48
Peak table: 178(sub) 178(all)
Best cell:    64 indexed, Niggli mC(39, 2):    19.59     8.15    13.10    89.34   106.72    89.98 prim:   1001.24, red:    2002.48
Make subset: 0.00001
Make T-vectors: 0.03573
Make unit cell: 0.23625
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 64 obs out of 178 (total:178,skipped:0) (35.96%)
   UB - matrix:
      -0.002539    0.002400   -0.000617   (  0.000016    0.000021    0.000008 )
       0.001620    0.001005    0.000959   (  0.000013    0.000017    0.000007 )
       0.001475    0.000622   -0.001644   (  0.000012    0.000016    0.000006 )
   M - matrix:
       0.000011   -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:
       8.08(3) 10.59(4) 13.14(6)       
      74.7(4)  89.3(4)  67.8(4)  
      V = 1000(7) 
UB fit with 64 obs out of 178 (total:178,skipped:0) (35.96%)
   UB - matrix:
      -0.002528    0.002394   -0.000606   (  0.000014    0.000005    0.000006 )
       0.001639    0.001000    0.000967   (  0.000015    0.000005    0.000006 )
       0.001515    0.000612   -0.001629   (  0.000020    0.000007    0.000008 )
   M - matrix:
       0.000011   -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:
       8.08(3) 10.59(4) 13.14(6)       
      74.7(4)  89.3(4)  67.8(4)  
      V = 1000(7) 
UB fit with 68 obs out of 178 (total:178,skipped:0) (38.20%)
   UB - matrix:
      -0.002521    0.002390   -0.000601   (  0.000014    0.000005    0.000006 )
       0.001649    0.000995    0.000973   (  0.000015    0.000005    0.000006 )
       0.001520    0.000608   -0.001625   (  0.000020    0.000007    0.000008 )
   M - matrix:
       0.000011   -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:
       8.06(3) 10.59(4) 13.14(6)       
      75.0(4)  89.4(4)  68.0(4)  
      V = 1000(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 64 obs out of 178 (total:178,skipped:0) (35.96%)
   UB - matrix:
      -0.002528    0.002394   -0.000606   (  0.000014    0.000005    0.000006 )
       0.001639    0.001000    0.000967   (  0.000015    0.000005    0.000006 )
       0.001515    0.000612   -0.001629   (  0.000020    0.000007    0.000008 )
   M - matrix:
       0.000011   -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:
       8.08(3) 10.59(4) 13.14(6)       
      74.7(4)  89.3(4)  67.8(4)  
      V = 1000(7) 
   No constraint
   UB - matrix:
      -0.001193   -0.001303   -0.000597   (  0.000002    0.000008    0.000004 )
      -0.000500    0.002130    0.000965   (  0.000003    0.000017    0.000008 )
      -0.000302    0.001839   -0.001620   (  0.000003    0.000016    0.000008 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001193   -0.001303   -0.000597   (  0.000002    0.000008    0.000004 )
      -0.000500    0.002130    0.000965   (  0.000003    0.000017    0.000008 )
      -0.000302    0.001839   -0.001620   (  0.000003    0.000016    0.000008 )
   M - matrix:
       0.000002   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000001    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 178 (total:178,skipped:0) (30.34%)
    unit cell:
      19.65(5)   8.10(3) 13.19(6)       
      88.8(3)  105.9(3)  89.4(3)  
      V = 2018(13) 
    unit cell:
      17.98(9)  9.1(3) 13.1(2)       
      74(3)    99(1)   83(2)   
      V = 2018(70) 
   No constraint
   UB - matrix:
      -0.001196   -0.001333   -0.000602   (  0.000002    0.000011    0.000005 )
      -0.000492    0.002169    0.000978   (  0.000003    0.000013    0.000005 )
      -0.000302    0.001836   -0.001629   (  0.000003    0.000012    0.000005 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001196   -0.001333   -0.000602   (  0.000002    0.000011    0.000005 )
      -0.000492    0.002169    0.000978   (  0.000003    0.000013    0.000005 )
      -0.000302    0.001836   -0.001629   (  0.000003    0.000012    0.000005 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 171 (total:171,skipped:0) (40.35%)
    unit cell:
      19.67(5)   8.00(2) 13.10(4)       
      89.5(3)  106.0(3)  89.8(2)  
      V = 1981(10) 
    unit cell:
      19.71(4)   8.03(6) 13.05(4)       
      90.0     106.5(3)  90.0     
      V = 1981(16) 
   No constraint
   UB - matrix:
      -0.001197   -0.001349   -0.000609   (  0.000002    0.000010    0.000004 )
      -0.000490    0.002186    0.000984   (  0.000002    0.000011    0.000005 )
      -0.000303    0.001834   -0.001630   (  0.000003    0.000013    0.000006 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001197   -0.001349   -0.000609   (  0.000002    0.000010    0.000004 )
      -0.000490    0.002186    0.000984   (  0.000002    0.000011    0.000005 )
      -0.000303    0.001834   -0.001630   (  0.000003    0.000013    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 171 (total:171,skipped:0) (40.35%)
    unit cell:
      19.67(4)   7.95(2) 13.07(4)       
      89.9(2)  106.2(2)  89.9(2)  
      V = 1964(10) 
    unit cell:
      19.68(4)   7.98(6) 13.05(5)       
      90.0     106.4(3)  90.0     
      V = 1964(16) 
   No constraint
   UB - matrix:
      -0.001197   -0.001349   -0.000609   (  0.000002    0.000010    0.000004 )
      -0.000490    0.002186    0.000984   (  0.000002    0.000011    0.000005 )
      -0.000303    0.001834   -0.001630   (  0.000003    0.000013    0.000006 )
   M - matrix:
       0.000002   -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    0.000004   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001197   -0.001349   -0.000609   (  0.000002    0.000010    0.000004 )
      -0.000490    0.002186    0.000984   (  0.000002    0.000011    0.000005 )
      -0.000303    0.001834   -0.001630   (  0.000003    0.000013    0.000006 )
   M - matrix:
       0.000002    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    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 69 obs out of 171 (total:171,skipped:0) (40.35%)
    unit cell:
      19.67(4)   7.95(2) 13.07(4)       
      89.9(2)  106.2(2)  89.9(2)  
      V = 1964(10) 
    unit cell:
      19.68(4)   7.98(6) 13.05(5)       
      90.0     106.4(3)  90.0     
      V = 1964(16) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:27 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:27 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: 528 peaks in the peak location table
528 peak locations are merged to 172 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 172 unindexed peaks to the CrysAlis peak table (172 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:27 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...
178 peak differences on 106 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 1726740507!
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 24(sub) 30(all), aP(44, 0)   65.21   83.70   93.40 109.16  94.33 101.51 pr: 466368.46, r:  466368.46
UM TTTSOLUTION  2:   2 24(sub) 24(all), aP(31, 0)   52.60   53.10  112.94  80.16  87.52  78.08 pr: 304087.01, r:  304087.01
UM TTTSOLUTION  3:   3 20(sub) 22(all), aP(44, 0)   35.74   52.68   59.64 112.65  95.48 102.22 pr:  99294.41, r:   99294.41
UM TTTSOLUTION  4:   4 25(sub) 22(all), aP(44, 0)   52.74   63.48   78.73 111.80  94.11 110.01 pr: 223915.03, r:  223915.03
UM TTTSOLUTION  5:   5 22(sub) 18(all), aP(44, 0)    8.35   45.25   82.41  95.67  92.69  92.49 pr:  30911.77, r:   30911.77
UM TTTSOLUTION  6:   6 20(sub) 16(all), aP(31, 0)   58.38   60.22   62.49  64.09  85.61  63.65 pr: 175179.00, r:  175179.00
Peak table: 178(sub) 178(all)
Best cell:    24 indexed, Niggli aP(44, 0):    65.21    83.70    93.40   109.16    94.33   101.51 prim: 466368.46, red:  466368.46
UM TTTSOLUTION  1:   7 34(sub) 36(all), aP(44, 0)    6.25    8.32   10.10  99.64 104.38 111.31 pr:    454.11, r:     454.11
Peak table: 178(sub) 178(all)
Best cell:    34 indexed, Niggli aP(44, 0):     6.25     8.32    10.10    99.64   104.38   111.31 prim:    454.11, red:     454.11
UM TTTSOLUTION  1:   8 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:   9 27(sub) 38(all), aP(31, 0)    8.22    9.47   10.85  81.87  68.26  83.77 pr:    775.67, r:     775.67
UM TTTSOLUTION  3:  10 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  11 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
UM TTTSOLUTION  5:  12 26(sub) 24(all), aP(31, 0)    7.78   14.44   19.30  88.82  86.82  75.54 pr:   2094.86, r:    2094.86
UM TTTSOLUTION  6:  13 24(sub) 20(all), aP(44, 0)    6.34    8.14   13.54 102.95 100.71  91.14 pr:    667.68, r:     667.68
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTTSOLUTION  1:  14 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  15 31(sub) 48(all), aP(31, 0)    6.79   10.32   15.29  70.34  89.84  73.71 pr:    963.39, r:     963.39
UM TTTSOLUTION  3:  16 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  17 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
Peak table: 178(sub) 178(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  18 37(sub) 40(all), aP(31, 0)    5.83    6.47    8.16  84.16  80.47  65.19 pr:    275.65, r:     275.65
UM TTTSOLUTION  2:  19 31(sub) 26(all), aP(44, 0)    5.18    6.32    6.51 113.79 111.51  90.20 pr:    178.47, r:     178.47
Peak table: 178(sub) 178(all)
Best cell:    37 indexed, Niggli aP(31, 0):     5.83     6.47     8.16    84.16    80.47    65.19 prim:    275.65, red:     275.65
UM TTTSOLUTION  1:  20 37(sub) 40(all), aP(31, 0)    5.83    6.47    8.16  84.16  80.47  65.19 pr:    275.65, r:     275.65
UM TTTSOLUTION  2:  21 33(sub) 32(all), aP(31, 0)    6.55    8.21   25.77  88.77  88.57  88.29 pr:   1385.52, r:    1385.52
Peak table: 178(sub) 178(all)
Best cell:    37 indexed, Niggli aP(31, 0):     5.83     6.47     8.16    84.16    80.47    65.19 prim:    275.65, red:     275.65
UM TTTSOLUTION  1:  22 37(sub) 40(all), aP(31, 0)    5.83    6.47    8.16  84.16  80.47  65.19 pr:    275.65, r:     275.65
UM TTTSOLUTION  2:  23 36(sub) 40(all), aP(44, 0)    6.72   16.08   30.68 101.38  93.49  92.12 pr:   3237.94, r:    3237.94
UM TTTSOLUTION  3:  24 33(sub) 32(all), aP(31, 0)    6.55    8.21   25.77  88.77  88.57  88.29 pr:   1385.52, r:    1385.52
Peak table: 178(sub) 178(all)
Best cell:    37 indexed, Niggli aP(31, 0):     5.83     6.47     8.16    84.16    80.47    65.19 prim:    275.65, red:     275.65
UM TTTSOLUTION  1:  25 70(sub) 84(all), aP(44, 0)    6.56    8.19   10.49 111.86 105.88  91.15 pr:    498.35, r:     498.35
UM TTTSOLUTION  2:  26 54(sub) 56(all), mI(39, 2)   12.91    8.35   19.49  89.21 107.97  90.19 pr:    999.03, r:    1998.07
Peak table: 178(sub) 178(all)
Best cell:    70 indexed, Niggli aP(44, 0):     6.56     8.19    10.49   111.86   105.88    91.15 prim:    498.35, red:     498.35
UM TTTSOLUTION  1:  27 82(sub) 78(all), aP(31, 0)    6.65    8.11   10.58  68.52  75.17  88.05 pr:    512.41, r:     512.41
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.65     8.11    10.58    68.52    75.17    88.05 prim:    512.41, red:     512.41
UM TTTSOLUTION  1:  28 82(sub) 78(all), aP(31, 0)    6.65    8.11   10.58  68.52  75.17  88.05 pr:    512.41, r:     512.41
UM TTTSOLUTION  2:  29 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.65     8.11    10.58    68.52    75.17    88.05 prim:    512.41, red:     512.41
UM TTTSOLUTION  1:  30 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTTSOLUTION  1:  31 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTTSOLUTION  1:  32 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTTSOLUTION  1:  33 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  35 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  36 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  37 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  38 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  39 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  40 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  41 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  43 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  44 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  46 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
Make subset: 0.00001
Make T-vectors: 0.05497
Make unit cell: 0.24284
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 80 obs out of 178 (total:178,skipped:0) (44.94%)
   UB - matrix:
      -0.001149   -0.002455    0.002370   (  0.000002    0.000010    0.000004 )
       0.001914    0.001613    0.001007   (  0.000002    0.000011    0.000005 )
      -0.003210    0.001574    0.000596   (  0.000003    0.000013    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.56(3)       
      68.6(3)  75.1(3)  87.8(3)  
      V = 511(3) 
UB fit with 80 obs out of 178 (total:178,skipped:0) (44.94%)
   UB - matrix:
      -0.001149   -0.002445    0.002374   (  0.000010    0.000013    0.000005 )
       0.001924    0.001613    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003205    0.001591    0.000597   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.56(3)       
      68.6(3)  75.1(3)  87.8(3)  
      V = 511(3) 
UB fit with 78 obs out of 178 (total:178,skipped:0) (43.82%)
   UB - matrix:
      -0.001144   -0.002437    0.002372   (  0.000009    0.000012    0.000005 )
       0.001925    0.001614    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003200    0.001600    0.000595   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.55(3)       
      68.8(3)  75.1(3)  87.7(3)  
      V = 512(3) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 80 obs out of 178 (total:178,skipped:0) (44.94%)
   UB - matrix:
      -0.001149   -0.002445    0.002374   (  0.000010    0.000013    0.000005 )
       0.001924    0.001613    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003205    0.001591    0.000597   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.56(3)       
      68.6(3)  75.1(3)  87.8(3)  
      V = 511(3) 
   UB - matrix:
      -0.001144   -0.002437    0.002372   (  0.000009    0.000012    0.000005 )
       0.001925    0.001614    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003200    0.001600    0.000595   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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 178 (total:178,skipped:0) (43.82%)
    unit cell:
       6.66(2)  8.10(3) 10.55(3)       
      68.8(3)  75.1(3)  87.7(3)  
      V = 512(3) 
   UB - matrix:
      -0.001148   -0.002455    0.002373   (  0.000016    0.000022    0.000008 )
       0.001940    0.001645    0.000990   (  0.000013    0.000018    0.000007 )
      -0.003209    0.001595    0.000590   (  0.000012    0.000017    0.000006 )
   M - matrix:
       0.000015    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 95 obs out of 172 (total:172,skipped:0) (55.23%)
    unit cell:
       6.63(3)  8.04(4) 10.58(5)       
      68.7(4)  75.3(4)  88.2(4)  
      V = 507(4) 
   UB - matrix:
      -0.001148   -0.002455    0.002373   (  0.000016    0.000022    0.000008 )
       0.001940    0.001645    0.000990   (  0.000013    0.000018    0.000007 )
      -0.003209    0.001595    0.000590   (  0.000012    0.000017    0.000006 )
   M - matrix:
       0.000015    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 95 obs out of 172 (total:172,skipped:0) (55.23%)
    unit cell:
       6.63(3)  8.04(4) 10.58(5)       
      68.7(4)  75.3(4)  88.2(4)  
      V = 507(4) 
   UB - matrix:
      -0.001148   -0.002455    0.002373   (  0.000016    0.000022    0.000008 )
       0.001940    0.001645    0.000990   (  0.000013    0.000018    0.000007 )
      -0.003209    0.001595    0.000590   (  0.000012    0.000017    0.000006 )
   M - matrix:
       0.000015    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 95 obs out of 172 (total:172,skipped:0) (55.23%)
    unit cell:
       6.63(3)  8.04(4) 10.58(5)       
      68.7(4)  75.3(4)  88.2(4)  
      V = 507(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:28 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: 529 peaks in the peak location table
529 peak locations are merged to 172 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 172 unindexed peaks to the CrysAlis peak table (172 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:28 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...
178 peak differences on 106 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 1726740508!
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 24(sub) 30(all), aP(44, 0)   65.21   83.70   93.40 109.16  94.33 101.51 pr: 466368.46, r:  466368.46
UM TTTSOLUTION  2:   2 24(sub) 24(all), aP(31, 0)   52.60   53.10  112.94  80.16  87.52  78.08 pr: 304087.01, r:  304087.01
UM TTTSOLUTION  3:   3 20(sub) 22(all), aP(44, 0)   35.74   52.68   59.64 112.65  95.48 102.22 pr:  99294.41, r:   99294.41
UM TTTSOLUTION  4:   4 25(sub) 22(all), aP(44, 0)   52.74   63.48   78.73 111.80  94.11 110.01 pr: 223915.03, r:  223915.03
UM TTTSOLUTION  5:   5 22(sub) 18(all), aP(44, 0)    8.35   45.25   82.41  95.67  92.69  92.49 pr:  30911.77, r:   30911.77
UM TTTSOLUTION  6:   6 20(sub) 16(all), aP(31, 0)   58.38   60.22   62.49  64.09  85.61  63.65 pr: 175179.00, r:  175179.00
Peak table: 178(sub) 178(all)
Best cell:    24 indexed, Niggli aP(44, 0):    65.21    83.70    93.40   109.16    94.33   101.51 prim: 466368.46, red:  466368.46
UM TTTSOLUTION  1:   7 34(sub) 36(all), aP(44, 0)    6.25    8.32   10.10  99.64 104.38 111.31 pr:    454.11, r:     454.11
Peak table: 178(sub) 178(all)
Best cell:    34 indexed, Niggli aP(44, 0):     6.25     8.32    10.10    99.64   104.38   111.31 prim:    454.11, red:     454.11
UM TTTSOLUTION  1:   8 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:   9 27(sub) 38(all), aP(31, 0)    8.22    9.47   10.85  81.87  68.26  83.77 pr:    775.67, r:     775.67
UM TTTSOLUTION  3:  10 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  11 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
UM TTTSOLUTION  5:  12 26(sub) 24(all), aP(31, 0)    7.78   14.44   19.30  88.82  86.82  75.54 pr:   2094.86, r:    2094.86
UM TTTSOLUTION  6:  13 24(sub) 20(all), aP(44, 0)    6.34    8.14   13.54 102.95 100.71  91.14 pr:    667.68, r:     667.68
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
UM TTTSOLUTION  1:  14 33(sub) 52(all), mI(41, 2)    6.66    7.65   19.15  89.03  95.21  89.71 pr:    485.96, r:     971.91
UM TTTSOLUTION  2:  15 31(sub) 48(all), aP(31, 0)    6.79   10.32   15.29  70.34  89.84  73.71 pr:    963.39, r:     963.39
UM TTTSOLUTION  3:  16 31(sub) 38(all), aP(31, 0)    8.20   10.73   22.05  83.05  87.38  68.16 pr:   1788.65, r:    1788.65
UM TTTSOLUTION  4:  17 29(sub) 30(all), aP(31, 0)    4.79    5.83    6.02  69.43  67.43  78.09 pr:    144.60, r:     144.60
Peak table: 178(sub) 178(all)
Best cell:    33 indexed, Niggli mI(41, 2):     6.66     7.65    19.15    89.03    95.21    89.71 prim:    485.96, red:     971.91
Peak table: 178(sub) 178(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  18 37(sub) 40(all), aP(31, 0)    5.83    6.47    8.16  84.16  80.47  65.19 pr:    275.65, r:     275.65
UM TTTSOLUTION  2:  19 31(sub) 26(all), aP(44, 0)    5.18    6.32    6.51 113.79 111.51  90.20 pr:    178.47, r:     178.47
Peak table: 178(sub) 178(all)
Best cell:    37 indexed, Niggli aP(31, 0):     5.83     6.47     8.16    84.16    80.47    65.19 prim:    275.65, red:     275.65
UM TTTSOLUTION  1:  20 37(sub) 40(all), aP(31, 0)    5.83    6.47    8.16  84.16  80.47  65.19 pr:    275.65, r:     275.65
UM TTTSOLUTION  2:  21 33(sub) 32(all), aP(31, 0)    6.55    8.21   25.77  88.77  88.57  88.29 pr:   1385.52, r:    1385.52
Peak table: 178(sub) 178(all)
Best cell:    37 indexed, Niggli aP(31, 0):     5.83     6.47     8.16    84.16    80.47    65.19 prim:    275.65, red:     275.65
UM TTTSOLUTION  1:  22 37(sub) 40(all), aP(31, 0)    5.83    6.47    8.16  84.16  80.47  65.19 pr:    275.65, r:     275.65
UM TTTSOLUTION  2:  23 36(sub) 40(all), aP(44, 0)    6.72   16.08   30.68 101.38  93.49  92.12 pr:   3237.94, r:    3237.94
UM TTTSOLUTION  3:  24 33(sub) 32(all), aP(31, 0)    6.55    8.21   25.77  88.77  88.57  88.29 pr:   1385.52, r:    1385.52
Peak table: 178(sub) 178(all)
Best cell:    37 indexed, Niggli aP(31, 0):     5.83     6.47     8.16    84.16    80.47    65.19 prim:    275.65, red:     275.65
UM TTTSOLUTION  1:  25 70(sub) 84(all), aP(44, 0)    6.56    8.19   10.49 111.86 105.88  91.15 pr:    498.35, r:     498.35
UM TTTSOLUTION  2:  26 54(sub) 56(all), mI(39, 2)   12.91    8.35   19.49  89.21 107.97  90.19 pr:    999.03, r:    1998.07
Peak table: 178(sub) 178(all)
Best cell:    70 indexed, Niggli aP(44, 0):     6.56     8.19    10.49   111.86   105.88    91.15 prim:    498.35, red:     498.35
UM TTTSOLUTION  1:  27 82(sub) 78(all), aP(31, 0)    6.65    8.11   10.58  68.52  75.17  88.05 pr:    512.41, r:     512.41
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.65     8.11    10.58    68.52    75.17    88.05 prim:    512.41, red:     512.41
UM TTTSOLUTION  1:  28 82(sub) 78(all), aP(31, 0)    6.65    8.11   10.58  68.52  75.17  88.05 pr:    512.41, r:     512.41
UM TTTSOLUTION  2:  29 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.65     8.11    10.58    68.52    75.17    88.05 prim:    512.41, red:     512.41
UM TTTSOLUTION  1:  30 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTTSOLUTION  1:  31 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTTSOLUTION  1:  32 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTTSOLUTION  1:  33 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    65 indexed, Niggli aP(31, 0):     6.65    10.69    15.56    73.72    79.44    76.64 prim:   1025.64, red:    1025.64
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  35 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  36 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  37 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  38 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  39 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  40 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  41 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  42 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
UM TTTSOLUTION  2:  43 65(sub) 56(all), aP(31, 0)    6.65   10.69   15.56  73.72  79.44  76.64 pr:   1025.64, r:    1025.64
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  44 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
UM TTTSOLUTION  1:  46 82(sub) 78(all), aP(31, 0)    6.66    8.11   10.57  68.54  75.14  88.00 pr:    512.29, r:     512.29
Peak table: 178(sub) 178(all)
Best cell:    82 indexed, Niggli aP(31, 0):     6.66     8.11    10.57    68.54    75.14    88.00 prim:    512.29, red:     512.29
Make subset: 0.00001
Make T-vectors: 0.05613
Make unit cell: 0.24964
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 80 obs out of 178 (total:178,skipped:0) (44.94%)
   UB - matrix:
      -0.001149   -0.002445    0.002374   (  0.000010    0.000013    0.000005 )
       0.001924    0.001613    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003205    0.001591    0.000597   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.56(3)       
      68.6(3)  75.1(3)  87.8(3)  
      V = 511(3) 
UB fit with 78 obs out of 178 (total:178,skipped:0) (43.82%)
   UB - matrix:
      -0.001144   -0.002437    0.002372   (  0.000009    0.000012    0.000005 )
       0.001925    0.001614    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003200    0.001600    0.000595   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.55(3)       
      68.8(3)  75.1(3)  87.7(3)  
      V = 512(3) 
UB fit with 78 obs out of 178 (total:178,skipped:0) (43.82%)
   UB - matrix:
      -0.001144   -0.002437    0.002372   (  0.000009    0.000012    0.000005 )
       0.001925    0.001614    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003200    0.001600    0.000595   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.55(3)       
      68.8(3)  75.1(3)  87.7(3)  
      V = 512(3) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 80 obs out of 178 (total:178,skipped:0) (44.94%)
   UB - matrix:
      -0.001149   -0.002445    0.002374   (  0.000010    0.000013    0.000005 )
       0.001924    0.001613    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003205    0.001591    0.000597   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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:
       6.66(2)  8.10(3) 10.56(3)       
      68.6(3)  75.1(3)  87.8(3)  
      V = 511(3) 
   UB - matrix:
      -0.001144   -0.002437    0.002372   (  0.000009    0.000012    0.000005 )
       0.001925    0.001614    0.001002   (  0.000010    0.000012    0.000005 )
      -0.003200    0.001600    0.000595   (  0.000012    0.000015    0.000006 )
   M - matrix:
       0.000015    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 178 (total:178,skipped:0) (43.82%)
    unit cell:
       6.66(2)  8.10(3) 10.55(3)       
      68.8(3)  75.1(3)  87.7(3)  
      V = 512(3) 
   UB - matrix:
      -0.001148   -0.002455    0.002373   (  0.000016    0.000022    0.000008 )
       0.001940    0.001645    0.000990   (  0.000013    0.000018    0.000007 )
      -0.003209    0.001595    0.000590   (  0.000012    0.000017    0.000006 )
   M - matrix:
       0.000015    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 95 obs out of 172 (total:172,skipped:0) (55.23%)
    unit cell:
       6.63(3)  8.04(4) 10.58(5)       
      68.7(4)  75.3(4)  88.2(4)  
      V = 507(4) 
   UB - matrix:
      -0.001148   -0.002455    0.002373   (  0.000016    0.000022    0.000008 )
       0.001940    0.001645    0.000990   (  0.000013    0.000018    0.000007 )
      -0.003209    0.001595    0.000590   (  0.000012    0.000017    0.000006 )
   M - matrix:
       0.000015    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 95 obs out of 172 (total:172,skipped:0) (55.23%)
    unit cell:
       6.63(3)  8.04(4) 10.58(5)       
      68.7(4)  75.3(4)  88.2(4)  
      V = 507(4) 
   UB - matrix:
      -0.001148   -0.002455    0.002373   (  0.000016    0.000022    0.000008 )
       0.001940    0.001645    0.000990   (  0.000013    0.000018    0.000007 )
      -0.003209    0.001595    0.000590   (  0.000012    0.000017    0.000006 )
   M - matrix:
       0.000015    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 95 obs out of 172 (total:172,skipped:0) (55.23%)
    unit cell:
       6.63(3)  8.04(4) 10.58(5)       
      68.7(4)  75.3(4)  88.2(4)  
      V = 507(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:28 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: 544 peaks in the peak location table
544 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 12:08:29 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...
192 peak differences on 109 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 1726740509!
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 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:   2 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:   3 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTTSOLUTION  1:   4 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:   5 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:   6 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
UM TTTSOLUTION  4:   7 24(sub) 20(all), aP(44, 0)    7.61    8.31   49.96  90.28  91.92 112.47 pr:   2917.01, r:    2917.01
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTTSOLUTION  1:   8 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:   9 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:  10 30(sub) 28(all), aP(31, 0)    3.98    6.50    8.35  69.62  77.76  85.77 pr:    197.93, r:     197.93
UM TTTSOLUTION  4:  11 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
UM TTTSOLUTION  5:  12 27(sub) 26(all), aP(31, 0)    3.78    5.18    5.29  78.53  78.62  88.03 pr:     99.59, r:      99.59
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTTSOLUTION  1:  13 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:  14 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:  15 30(sub) 28(all), aP(31, 0)    3.98    6.50    8.35  69.62  77.76  85.77 pr:    197.93, r:     197.93
UM TTTSOLUTION  4:  16 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  2:  18 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  3:  19 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
UM TTTSOLUTION  4:  20 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  5:  21 30(sub) 28(all), aP(31, 0)    3.98    6.50    8.35  69.62  77.76  85.77 pr:    197.93, r:     197.93
UM TTTSOLUTION  6:  22 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
Peak table: 192(sub) 192(all)
Best cell:    39 indexed, Niggli mP(34, 1):     6.09    18.90     8.57    89.89    93.26    90.67 prim:    985.71, red:     985.71
UM TTTSOLUTION  1:  23 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  24 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  25 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  4:  26 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  27 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  28 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  29 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  4:  30 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  31 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  32 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  33 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  4:  34 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  35 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  36 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  37 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  4:  38 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  39 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  41 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  42 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  4:  43 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  44 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  45 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  46 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  47 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  4:  48 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  49 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  50 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  51 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  52 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  4:  53 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  54 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  55 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  56 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  57 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
UM TTTSOLUTION  1:  58 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  59 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  60 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
UM TTTSOLUTION  1:  61 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  62 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  63 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
UM TTTSOLUTION  1:  64 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  65 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  66 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
Make subset: 0.00001
Make T-vectors: 0.04557
Make unit cell: 0.21724
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 66 obs out of 192 (total:192,skipped:0) (34.38%)
   UB - matrix:
       0.001297   -0.000200   -0.002432   (  0.000016    0.000022    0.000008 )
      -0.001815    0.002574   -0.001049   (  0.000013    0.000018    0.000007 )
       0.003418    0.001921   -0.000691   (  0.000012    0.000017    0.000006 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.49(3)  8.33(3) 10.59(4)       
      67.1(3)  74.2(4)  90.6(4)  
      V = 503(4) 
UB fit with 66 obs out of 192 (total:192,skipped:0) (34.38%)
   UB - matrix:
       0.001243   -0.000151   -0.002407   (  0.000013    0.000012    0.000007 )
      -0.001891    0.002593   -0.001020   (  0.000012    0.000011    0.000006 )
       0.003364    0.002036   -0.000657   (  0.000022    0.000019    0.000011 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.49(3)  8.33(3) 10.59(4)       
      67.1(3)  74.2(4)  90.6(4)  
      V = 503(4) 
UB fit with 78 obs out of 192 (total:192,skipped:0) (40.62%)
   UB - matrix:
       0.001211   -0.000136   -0.002392   (  0.000013    0.000012    0.000006 )
      -0.001912    0.002600   -0.001010   (  0.000012    0.000011    0.000006 )
       0.003321    0.002060   -0.000637   (  0.000020    0.000018    0.000010 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.52(3)  8.28(3) 10.64(3)       
      67.1(3)  75.0(3)  90.7(3)  
      V = 507(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 66 obs out of 192 (total:192,skipped:0) (34.38%)
   UB - matrix:
       0.001243   -0.000151   -0.002407   (  0.000013    0.000012    0.000007 )
      -0.001891    0.002593   -0.001020   (  0.000012    0.000011    0.000006 )
       0.003364    0.002036   -0.000657   (  0.000022    0.000019    0.000011 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.49(3)  8.33(3) 10.59(4)       
      67.1(3)  74.2(4)  90.6(4)  
      V = 503(4) 
   No constraint
   UB - matrix:
      -0.000049   -0.001357    0.001205   (  0.000010    0.000014    0.000003 )
       0.002391    0.002060    0.000512   (  0.000014    0.000018    0.000004 )
      -0.003045    0.001703    0.000331   (  0.000014    0.000019    0.000004 )
   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:
      -0.000049   -0.001357    0.001205   (  0.000010    0.000014    0.000003 )
       0.002391    0.002060    0.000512   (  0.000014    0.000018    0.000004 )
      -0.003045    0.001703    0.000331   (  0.000014    0.000019    0.000004 )
   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 50 obs out of 192 (total:192,skipped:0) (26.04%)
    unit cell:
       6.49(3)  8.37(4) 18.59(6)       
      89.8(3)  91.7(3)  89.1(4)  
      V = 1009(7) 
    unit cell:
       6.45(2)  8.42(9) 18.60(4)       
      90.0     91.4(3)  90.0     
      V = 1009(11) 
   No constraint
   UB - matrix:
      -0.000036   -0.001366    0.001202   (  0.000009    0.000012    0.000003 )
       0.002446    0.002164    0.000494   (  0.000013    0.000018    0.000004 )
      -0.002944    0.001849    0.000300   (  0.000011    0.000016    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:
      -0.000036   -0.001366    0.001202   (  0.000009    0.000012    0.000003 )
       0.002446    0.002164    0.000494   (  0.000013    0.000018    0.000004 )
      -0.002944    0.001849    0.000300   (  0.000011    0.000016    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 179 (total:179,skipped:0) (43.58%)
    unit cell:
       6.57(3)  7.95(3) 18.85(5)       
      89.7(3)  93.2(3)  89.5(3)  
      V = 983(6) 
    unit cell:
       6.502(19)  8.04(7) 18.81(4)       
      90.0       92.6(3)  90.0     
      V = 983(9) 
   No constraint
   UB - matrix:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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 78 obs out of 179 (total:179,skipped:0) (43.58%)
    unit cell:
       6.55(2)  7.97(3) 18.92(4)       
      90.2(2)  93.2(2)  89.6(3)  
      V = 986(5) 
    unit cell:
       6.524(15)  8.00(6) 18.91(3)       
      90.0       92.8(2)  90.0     
      V = 986(8) 
   No constraint
   UB - matrix:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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 78 obs out of 179 (total:179,skipped:0) (43.58%)
    unit cell:
       6.55(2)  7.97(3) 18.92(4)       
      90.2(2)  93.2(2)  89.6(3)  
      V = 986(5) 
    unit cell:
       6.524(15)  8.00(6) 18.91(3)       
      90.0       92.8(2)  90.0     
      V = 986(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:08:29 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:29 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
192 peak differences on 109 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 1726740509!
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 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:   2 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:   3 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTTSOLUTION  1:   4 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:   5 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:   6 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
UM TTTSOLUTION  4:   7 24(sub) 20(all), aP(44, 0)    7.61    8.31   49.96  90.28  91.92 112.47 pr:   2917.01, r:    2917.01
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTTSOLUTION  1:   8 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:   9 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:  10 30(sub) 28(all), aP(31, 0)    3.98    6.50    8.35  69.62  77.76  85.77 pr:    197.93, r:     197.93
UM TTTSOLUTION  4:  11 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
UM TTTSOLUTION  5:  12 27(sub) 26(all), aP(31, 0)    3.78    5.18    5.29  78.53  78.62  88.03 pr:     99.59, r:      99.59
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTTSOLUTION  1:  13 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  2:  14 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  3:  15 30(sub) 28(all), aP(31, 0)    3.98    6.50    8.35  69.62  77.76  85.77 pr:    197.93, r:     197.93
UM TTTSOLUTION  4:  16 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(44, 0):     3.73     5.27     8.11    96.35    95.39    91.37 prim:    157.77, red:     157.77
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  17 34(sub) 40(all), aP(31, 0)    5.80    6.32    8.15  83.01  81.40  65.19 pr:    267.11, r:     267.11
UM TTTSOLUTION  2:  18 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  19 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  4:  20 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
UM TTTSOLUTION  5:  21 31(sub) 28(all), aP(31, 0)    5.00    5.70    5.82  61.15  73.74  83.34 pr:    139.33, r:     139.33
UM TTTSOLUTION  6:  22 30(sub) 28(all), aP(31, 0)    3.98    6.50    8.35  69.62  77.76  85.77 pr:    197.93, r:     197.93
UM TTTSOLUTION  7:  23 33(sub) 28(all), aP(31, 0)    6.67    8.18   22.08  80.65  86.06  86.37 pr:   1183.05, r:    1183.05
Peak table: 192(sub) 192(all)
Best cell:    34 indexed, Niggli aP(31, 0):     5.80     6.32     8.15    83.01    81.40    65.19 prim:    267.11, red:     267.11
UM TTTSOLUTION  1:  24 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  25 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  26 34(sub) 40(all), aP(31, 0)    5.80    6.32    8.15  83.01  81.40  65.19 pr:    267.11, r:     267.11
UM TTTSOLUTION  4:  27 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  28 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  29 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  30 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  31 34(sub) 40(all), aP(31, 0)    5.80    6.32    8.15  83.01  81.40  65.19 pr:    267.11, r:     267.11
UM TTTSOLUTION  4:  32 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  33 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  34 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  35 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  36 34(sub) 40(all), aP(31, 0)    5.80    6.32    8.15  83.01  81.40  65.19 pr:    267.11, r:     267.11
UM TTTSOLUTION  4:  37 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  38 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  39 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  40 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  41 34(sub) 40(all), aP(31, 0)    5.80    6.32    8.15  83.01  81.40  65.19 pr:    267.11, r:     267.11
UM TTTSOLUTION  4:  42 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  5:  43 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  6:  44 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  45 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  46 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  47 34(sub) 40(all), aP(31, 0)    5.80    6.32    8.15  83.01  81.40  65.19 pr:    267.11, r:     267.11
UM TTTSOLUTION  4:  48 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  5:  49 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  6:  50 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  51 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  52 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  53 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  4:  54 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  55 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  56 48(sub) 80(all), aP(44, 0)    6.38    8.29   10.55 110.30 104.83  93.57 pr:    498.31, r:     498.31
UM TTTSOLUTION  2:  57 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  58 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
UM TTTSOLUTION  4:  59 34(sub) 32(all), aP(44, 0)    3.73    5.27    8.11  96.35  95.39  91.37 pr:    157.77, r:     157.77
UM TTTSOLUTION  5:  60 34(sub) 32(all), aP(31, 0)    6.06    8.52   50.73  86.83  87.43  87.88 pr:   2610.49, r:    2610.49
Peak table: 192(sub) 192(all)
Best cell:    48 indexed, Niggli aP(44, 0):     6.38     8.29    10.55   110.30   104.83    93.57 prim:    498.31, red:     498.31
UM TTTSOLUTION  1:  61 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  62 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  63 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
UM TTTSOLUTION  1:  64 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  65 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  66 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
UM TTTSOLUTION  1:  67 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  68 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  69 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
UM TTTSOLUTION  1:  70 50(sub) 48(all), mI(37, 2)    8.52    6.50   18.35  89.27  91.48  90.37 pr:    507.67, r:    1015.34
UM TTTSOLUTION  2:  71 39(sub) 40(all), mP(34, 1)    6.09   18.90    8.57  89.89  93.26  90.67 pr:    985.71, r:     985.71
UM TTTSOLUTION  3:  72 36(sub) 38(all), aP(44, 0)    6.60    8.24   76.82  91.89  90.82  91.65 pr:   4172.29, r:    4172.29
Peak table: 192(sub) 192(all)
Best cell:    50 indexed, Niggli mI(37, 2):     8.52     6.50    18.35    89.27    91.48    90.37 prim:    507.67, red:    1015.34
Make subset: 0.00002
Make T-vectors: 0.04822
Make unit cell: 0.28821
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 66 obs out of 192 (total:192,skipped:0) (34.38%)
   UB - matrix:
       0.001297   -0.000200   -0.002432   (  0.000007    0.000010    0.000002 )
      -0.001815    0.002574   -0.001049   (  0.000011    0.000015    0.000003 )
       0.003418    0.001921   -0.000691   (  0.000009    0.000013    0.000003 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.49(3)  8.33(3) 10.59(4)       
      67.1(3)  74.2(4)  90.6(4)  
      V = 503(4) 
UB fit with 66 obs out of 192 (total:192,skipped:0) (34.38%)
   UB - matrix:
       0.001243   -0.000151   -0.002407   (  0.000013    0.000012    0.000007 )
      -0.001891    0.002593   -0.001020   (  0.000012    0.000011    0.000006 )
       0.003364    0.002036   -0.000657   (  0.000022    0.000019    0.000011 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.49(3)  8.33(3) 10.59(4)       
      67.1(3)  74.2(4)  90.6(4)  
      V = 503(4) 
UB fit with 78 obs out of 192 (total:192,skipped:0) (40.62%)
   UB - matrix:
       0.001211   -0.000136   -0.002392   (  0.000013    0.000012    0.000006 )
      -0.001912    0.002600   -0.001010   (  0.000012    0.000011    0.000006 )
       0.003321    0.002060   -0.000637   (  0.000020    0.000018    0.000010 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.52(3)  8.28(3) 10.64(3)       
      67.1(3)  75.0(3)  90.7(3)  
      V = 507(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 66 obs out of 192 (total:192,skipped:0) (34.38%)
   UB - matrix:
       0.001243   -0.000151   -0.002407   (  0.000013    0.000012    0.000007 )
      -0.001891    0.002593   -0.001020   (  0.000012    0.000011    0.000006 )
       0.003364    0.002036   -0.000657   (  0.000022    0.000019    0.000011 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.49(3)  8.33(3) 10.59(4)       
      67.1(3)  74.2(4)  90.6(4)  
      V = 503(4) 
   No constraint
   UB - matrix:
      -0.000049   -0.001357    0.001205   (  0.000010    0.000014    0.000003 )
       0.002391    0.002060    0.000512   (  0.000014    0.000018    0.000004 )
      -0.003045    0.001703    0.000331   (  0.000014    0.000019    0.000004 )
   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:
      -0.000049   -0.001357    0.001205   (  0.000010    0.000014    0.000003 )
       0.002391    0.002060    0.000512   (  0.000014    0.000018    0.000004 )
      -0.003045    0.001703    0.000331   (  0.000014    0.000019    0.000004 )
   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 50 obs out of 192 (total:192,skipped:0) (26.04%)
    unit cell:
       6.49(3)  8.37(4) 18.59(6)       
      89.8(3)  91.7(3)  89.1(4)  
      V = 1009(7) 
    unit cell:
       6.45(2)  8.42(9) 18.60(4)       
      90.0     91.4(3)  90.0     
      V = 1009(11) 
   No constraint
   UB - matrix:
      -0.000036   -0.001366    0.001202   (  0.000009    0.000012    0.000003 )
       0.002446    0.002164    0.000494   (  0.000013    0.000018    0.000004 )
      -0.002944    0.001849    0.000300   (  0.000011    0.000016    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:
      -0.000036   -0.001366    0.001202   (  0.000009    0.000012    0.000003 )
       0.002446    0.002164    0.000494   (  0.000013    0.000018    0.000004 )
      -0.002944    0.001849    0.000300   (  0.000011    0.000016    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 179 (total:179,skipped:0) (43.58%)
    unit cell:
       6.57(3)  7.95(3) 18.85(5)       
      89.7(3)  93.2(3)  89.5(3)  
      V = 983(6) 
    unit cell:
       6.502(19)  8.04(7) 18.81(4)       
      90.0       92.6(3)  90.0     
      V = 983(9) 
   No constraint
   UB - matrix:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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 78 obs out of 179 (total:179,skipped:0) (43.58%)
    unit cell:
       6.55(2)  7.97(3) 18.92(4)       
      90.2(2)  93.2(2)  89.6(3)  
      V = 986(5) 
    unit cell:
       6.524(15)  8.00(6) 18.91(3)       
      90.0       92.8(2)  90.0     
      V = 986(8) 
   No constraint
   UB - matrix:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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 78 obs out of 179 (total:179,skipped:0) (43.58%)
    unit cell:
       6.55(2)  7.97(3) 18.92(4)       
      90.2(2)  93.2(2)  89.6(3)  
      V = 986(5) 
    unit cell:
       6.524(15)  8.00(6) 18.91(3)       
      90.0       92.8(2)  90.0     
      V = 986(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:08:30 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:30 2024)
*******************************************************************************************************

Bravais lattice type: I
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
544 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:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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 78 obs out of 179 (total:179,skipped:0) (43.58%)
    unit cell:
       6.55(2)  7.97(3) 18.92(4)       
      90.2(2)  93.2(2)  89.6(3)  
      V = 986(5) 
    unit cell:
       6.524(15)  8.00(6) 18.91(3)       
      90.0       92.8(2)  90.0     
      V = 986(8) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	43.575 %(78/179)

       6.55(2)  7.97(3) 18.92(4)       
      90.2(2)  93.2(2)  89.6(3)  
      V = 986(5) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 12:08:30 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:08:31 2024)
ID: 16048; threads 62; handles 1563; mem 752152.00 (6122768.00)kB; time: 3d 0h 12m 35s

MEMORY INFO: Memory PF:12509.0, Ph:7700.0, V:5979.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:734.5,peak PF: 966.5, WS: 356.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:177.4 (#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:12511.0, Ph:7700.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:736.3,peak PF: 966.5, WS: 358.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:179.2 (#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 12:08:31 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto
Data reduction with automatic settings
   UB - matrix:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    0.000013    0.000003 )
      6.54791 (    0.02220 )     7.97280 (    0.02622 )    18.91734 (    0.04445 )
     90.15590 (    0.22558 )    93.24279 (    0.22980 )    89.60433 (    0.27059 )
  V =       985.98
Selected cell (from UM rr/UM ttt/UM f):
41     6.5479     7.9728    18.9173    90.1559    93.2428    89.6043         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 6.54791 7.97280 18.91734 90.15590 93.24279 89.60433
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_bg.dat)
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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 12:08:31 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000020   -0.001348    0.001197   (  0.000007    0.000010    0.000002 )
       0.002454    0.002170    0.000491   (  0.000011    0.000015    0.000003 )
      -0.002953    0.001841    0.000302   (  0.000009    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 )
    unit cell:
       6.55(2)  7.97(3) 18.92(4)       
      90.2(2)  93.2(2)  89.6(3)  
      V = 986(5) 
    unit cell:
       6.524(15)  8.00(6) 18.91(3)       
      90.0       92.8(2)  90.0     
      V = 986(8) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_120.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.rpb
PROFFITPEAK info: 545 peaks in the peak location table
UB fit with 82 obs out of 195 (total:195,skipped:0) (42.05%)
   UB - matrix:
      -0.000024   -0.001352    0.001198   (  0.000006    0.000009    0.000002 )
       0.002448    0.002166    0.000492   (  0.000010    0.000015    0.000003 )
      -0.002948    0.001843    0.000303   (  0.000009    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 )
    unit cell:
       6.56(2)  7.97(3) 18.90(4)       
      90.1(2)  93.2(2)  89.5(3)  
      V = 987(5) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 195
#indexed refl 87, indexation with best UB: 44.6154%

Lattice: 6.5700 8.0168 18.9057 90.293 93.298 89.256 994.021
Rotation: -65.001 -50.347 -90.363

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 86 obs out of 195 (total:195,skipped:0) (44.10%)
   UB - matrix:
      -0.000023   -0.001348    0.001198   (  0.000007    0.000010    0.000002 )
       0.002449    0.002161    0.000493   (  0.000011    0.000016    0.000004 )
      -0.002946    0.001843    0.000303   (  0.000009    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 )
    unit cell:
       6.56(2)  7.99(3) 18.90(4)       
      90.1(2)  93.2(2)  89.5(3)  
      V = 989(6) 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
OTKP changes: 65 1 1 1 
OTKP changes: 71 1 1 1 
   No constraint
   UB - matrix:
      -0.000027   -0.001355    0.001199   (  0.000005    0.000007    0.000002 )
       0.002442    0.002155    0.000494   (  0.000008    0.000013    0.000003 )
      -0.002941    0.001855    0.000301   (  0.000009    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:
      -0.000027   -0.001355    0.001199   (  0.000005    0.000007    0.000002 )
       0.002442    0.002155    0.000494   (  0.000008    0.000013    0.000003 )
      -0.002941    0.001855    0.000301   (  0.000009    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 89 obs out of 195 (total:195,skipped:0) (45.64%)
    unit cell:
       6.58(2)   7.97(2) 18.89(3)       
      90.04(19) 93.3(2)  89.3(2)  
      V = 989(5) 
    unit cell:
       6.583(7)  7.94(3)  18.941(18)       
      90.0      92.84(11) 90.0       
      V = 989(4) 
UB fit with 89 obs out of 195 (total:195,skipped:0) (45.64%)
   UB - matrix:
      -0.000027   -0.001355    0.001199   (  0.000005    0.000007    0.000002 )
       0.002442    0.002155    0.000494   (  0.000008    0.000013    0.000003 )
      -0.002941    0.001855    0.000301   (  0.000009    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 )
    unit cell:
       6.58(2)   7.97(2) 18.89(3)       
      90.04(19) 93.3(2)  89.3(2)  
      V = 989(5) 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
OTKP changes: 71 1 1 1 
   No constraint
   UB - matrix:
      -0.000027   -0.001355    0.001199   (  0.000005    0.000007    0.000002 )
       0.002441    0.002154    0.000494   (  0.000008    0.000013    0.000003 )
      -0.002941    0.001854    0.000301   (  0.000008    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:
      -0.000027   -0.001355    0.001199   (  0.000005    0.000007    0.000002 )
       0.002441    0.002154    0.000494   (  0.000008    0.000013    0.000003 )
      -0.002941    0.001854    0.000301   (  0.000008    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 89 obs out of 195 (total:195,skipped:0) (45.64%)
    unit cell:
       6.58(2)   7.97(2)  18.89(3)       
      90.03(19) 93.24(19) 89.3(2)  
      V = 989(5) 
    unit cell:
       6.583(7)  7.94(3)  18.939(18)       
      90.0      92.84(11) 90.0       
      V = 989(4) 
195 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakhunt_1"
Run 1 Omega scan: (-60.000 - -17.750,169 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: 1165 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 89 obs out of 195 (total:195,skipped:0) (45.64%)
    unit cell:
       6.58(2)   7.97(2)  18.89(3)       
      90.03(19) 93.24(19) 89.3(2)  
      V = 989(5) 
    unit cell:
       6.583(7)  7.94(3)  18.939(18)       
      90.0      92.84(11) 90.0       
      V = 989(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 89 obs out of 195 (total:195,skipped:0) (45.64%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average 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=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.rpb
26 of 126 peaks identified as outliers and rejected
100 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
100 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
100 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.98- 2.96  |        10    |    0.038 ( 0.019)   |    0.039 ( 0.013)   |    1.334 ( 0.220)   |
  2.62- 2.26  |        10    |    0.039 ( 0.005)   |    0.041 ( 0.017)   |    0.857 ( 0.264)   |
  2.26- 1.97  |        10    |    0.037 ( 0.004)   |    0.035 ( 0.005)   |    0.901 ( 0.328)   |
  1.96- 1.88  |        10    |    0.038 ( 0.003)   |    0.043 ( 0.017)   |    0.771 ( 0.164)   |
  1.80- 1.51  |        10    |    0.042 ( 0.009)   |    0.041 ( 0.012)   |    0.857 ( 0.399)   |
  1.51- 1.42  |        10    |    0.041 ( 0.017)   |    0.037 ( 0.017)   |    0.661 ( 0.152)   |
  1.42- 1.29  |        10    |    0.050 ( 0.023)   |    0.036 ( 0.008)   |    0.770 ( 0.226)   |
  1.29- 1.17  |        10    |    0.048 ( 0.024)   |    0.036 ( 0.008)   |    0.833 ( 0.298)   |
  1.17- 1.09  |        10    |    0.033 ( 0.008)   |    0.033 ( 0.009)   |    0.698 ( 0.262)   |
  1.09- 0.85  |        10    |    0.035 ( 0.010)   |    0.041 ( 0.005)   |    0.659 ( 0.251)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.98- 0.85  |       100    |    0.040 ( 0.015)   |    0.038 ( 0.012)   |    0.834 ( 0.324)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
UB fit with 96 obs out of 100 (total:100,skipped:0) (96.00%)
   UB - matrix:
      -0.000027   -0.001355    0.001198   (  0.000003    0.000004    0.000001 )
       0.002448    0.002175    0.000492   (  0.000003    0.000004    0.000001 )
      -0.002944    0.001846    0.000302   (  0.000005    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 )
    unit cell:
       6.565(11)  7.948(11) 18.899(19)       
      90.08(9)   93.21(10)  89.64(12)  
      V = 985(2) 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
OTKP changes: 96 1 1 1 
   No constraint
   UB - matrix:
      -0.000027   -0.001355    0.001198   (  0.000003    0.000004    0.000001 )
       0.002448    0.002174    0.000492   (  0.000003    0.000004    0.000001 )
      -0.002944    0.001846    0.000302   (  0.000005    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:
      -0.000027   -0.001355    0.001198   (  0.000003    0.000004    0.000001 )
       0.002448    0.002174    0.000492   (  0.000003    0.000004    0.000001 )
      -0.002944    0.001846    0.000302   (  0.000005    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 96 obs out of 100 (total:100,skipped:0) (96.00%)
    unit cell:
       6.565(11)  7.948(11) 18.900(18)       
      90.07(9)   93.21(10)  89.63(12)  
      V = 985(2) 
    unit cell:
       6.554(6)  7.96(2)  18.894(18)       
      90.0      92.90(11) 90.0       
      V = 985(3) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - -17.750,169 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: 1160 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 96 obs out of 100 (total:100,skipped:0) (96.00%)
    unit cell:
       6.565(11)  7.948(11) 18.900(18)       
      90.07(9)   93.21(10)  89.63(12)  
      V = 985(2) 
    unit cell:
       6.554(6)  7.96(2)  18.894(18)       
      90.0      92.90(11) 90.0       
      V = 985(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 96 obs out of 100 (total:100,skipped:0) (96.00%)
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=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.rpb
21 of 128 peaks identified as outliers and rejected
107 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
107 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
107 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.97- 2.62  |        11    |    0.037 ( 0.002)   |    0.038 ( 0.004)   |    1.117 ( 0.211)   |
  2.62- 2.27  |        11    |    0.039 ( 0.006)   |    0.039 ( 0.017)   |    0.761 ( 0.247)   |
  2.21- 1.96  |        11    |    0.037 ( 0.004)   |    0.039 ( 0.008)   |    0.875 ( 0.255)   |
  1.93- 1.82  |        11    |    0.037 ( 0.003)   |    0.037 ( 0.003)   |    0.759 ( 0.216)   |
  1.80- 1.51  |        11    |    0.044 ( 0.014)   |    0.039 ( 0.010)   |    0.879 ( 0.367)   |
  1.51- 1.42  |        11    |    0.039 ( 0.014)   |    0.032 ( 0.007)   |    0.640 ( 0.156)   |
  1.39- 1.22  |        11    |    0.040 ( 0.015)   |    0.039 ( 0.009)   |    0.712 ( 0.094)   |
  1.20- 1.13  |        11    |    0.040 ( 0.010)   |    0.038 ( 0.007)   |    0.776 ( 0.279)   |
  1.11- 1.01  |        11    |    0.038 ( 0.011)   |    0.041 ( 0.017)   |    0.573 ( 0.211)   |
  0.95- 0.84  |         8    |    0.045 ( 0.013)   |    0.045 ( 0.014)   |    0.570 ( 0.238)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.97- 0.84  |       107    |    0.039 ( 0.011)   |    0.038 ( 0.011)   |    0.772 ( 0.283)   |

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- 0.5  |        11    |    0.037 ( 0.002)   |    0.038 ( 0.004)   |    1.117 ( 0.211)   |
  0.6- 0.6  |        11    |    0.039 ( 0.006)   |    0.039 ( 0.017)   |    0.761 ( 0.247)   |
  0.6- 0.7  |        11    |    0.037 ( 0.004)   |    0.039 ( 0.008)   |    0.875 ( 0.255)   |
  0.7- 0.8  |        11    |    0.036 ( 0.002)   |    0.036 ( 0.003)   |    0.734 ( 0.186)   |
  0.8- 0.9  |        11    |    0.045 ( 0.014)   |    0.040 ( 0.009)   |    0.904 ( 0.373)   |
  1.0- 1.0  |        11    |    0.039 ( 0.014)   |    0.032 ( 0.007)   |    0.640 ( 0.156)   |
  1.0- 1.2  |        11    |    0.040 ( 0.015)   |    0.039 ( 0.009)   |    0.712 ( 0.094)   |
  1.2- 1.3  |        11    |    0.040 ( 0.010)   |    0.038 ( 0.007)   |    0.776 ( 0.279)   |
  1.3- 1.4  |        11    |    0.038 ( 0.011)   |    0.041 ( 0.017)   |    0.573 ( 0.211)   |
  1.5- 1.7  |         8    |    0.045 ( 0.013)   |    0.045 ( 0.014)   |    0.570 ( 0.238)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.7  |       107    |    0.039 ( 0.011)   |    0.038 ( 0.011)   |    0.772 ( 0.283)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1005 b=0.91
 e2 dimension: a=0.1115 b=0.90
 e3 dimension: a=-0.4608 b=1.44

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       723 lp-corr:         6
Maximum peak integral for reflections I/sig<=    100 - raw:     15445 lp-corr:        66
Maximum peak integral for reflections I/sig<=  10000 - raw:     15445 lp-corr:        66
PROFFITPEAK - Finished at Thu Sep 19 12:08:36 2024
PROFFITMAIN - Started at Thu Sep 19 12:08:36 2024
OTKP changes: 99 1 1 1 
OTKP changes: 99 1 1 1 
OTKP changes: 99 1 1 1 
OTKP changes: 99 1 1 1 
   No constraint
   UB - matrix:
      -0.000031   -0.001363    0.001199   (  0.000003    0.000004    0.000001 )
       0.002444    0.002172    0.000494   (  0.000003    0.000004    0.000001 )
      -0.002940    0.001851    0.000300   (  0.000005    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:
      -0.000031   -0.001363    0.001199   (  0.000003    0.000004    0.000001 )
       0.002444    0.002172    0.000494   (  0.000003    0.000004    0.000001 )
      -0.002940    0.001851    0.000300   (  0.000005    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 100 obs out of 107 (total:107,skipped:0) (93.46%)
    unit cell:
       6.576(10)  7.938(10) 18.887(17)       
      89.91(9)   93.24(9)   89.56(11)  
      V = 984(2) 
    unit cell:
       6.551(7)  7.96(2)  18.902(19)       
      90.0      92.97(12) 90.0       
      V = 984(3) 

*** 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: (-60.000 - -17.750,169 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: 1236 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 100 obs out of 107 (total:107,skipped:0) (93.46%)
    unit cell:
       6.576(10)  7.938(10) 18.887(17)       
      89.91(9)   93.24(9)   89.56(11)  
      V = 984(2) 
    unit cell:
       6.551(7)  7.96(2)  18.902(19)       
      90.0      92.97(12) 90.0       
      V = 984(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 100 obs out of 107 (total:107,skipped:0) (93.46%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003823   -0.000024    0.000075   (  0.000005    0.000007    0.000002 )
       0.000000    0.003162   -0.000002   (  0.000003    0.000004    0.000001 )
       0.000000    0.000000    0.001329   (  0.000003    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:
       0.003823   -0.000024    0.000075   (  0.000005    0.000007    0.000002 )
       0.000000    0.003162   -0.000002   (  0.000003    0.000004    0.000001 )
       0.000000    0.000000    0.001329   (  0.000003    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 100 obs out of 107 (total:107,skipped:0) (93.46%)
    unit cell:
       6.576(8)  7.938(10) 18.887(14)       
      89.91(9)  93.24(8)   89.56(13)  
      V = 984(2) 
    unit cell:
       6.551(7)  7.96(2)  18.902(19)       
      90.0      92.97(12) 90.0       
      V = 984(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_120.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 11 reflections under beam stop or inside a detector rejection region
 20 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003823   -0.000024    0.000075   (  0.000005    0.000007    0.000002 )
       0.000000    0.003162   -0.000002   (  0.000003    0.000004    0.000001 )
       0.000000    0.000000    0.001329   (  0.000003    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:
       0.003823   -0.000024    0.000075   (  0.000005    0.000007    0.000002 )
       0.000000    0.003162   -0.000002   (  0.000003    0.000004    0.000001 )
       0.000000    0.000000    0.001329   (  0.000003    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 100 obs out of 107 (total:107,skipped:0) (93.46%)
    unit cell:
       6.576(8)  7.938(10) 18.887(14)       
      89.91(9)  93.24(8)   89.56(13)  
      V = 984(2) 
    unit cell:
       6.551(7)  7.96(2)  18.902(19)       
      90.0      92.97(12) 90.0       
      V = 984(3) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Discarded reflections of currently worked up meta piece:
 11 reflections under beam stop or inside a detector rejection region
 20 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_1.rrpprof
910 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:08:37 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_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: (-60.000 - -17.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-953.0000 max=21029.0000
PROFFIT INFO: signal sum lp corr: min=-1.7449 max=64.2461
PROFFIT INFO: background sum: min=138.0000 max=61461.0000
PROFFIT INFO: background sum sig2: min=153.0000 max=61153.0000
PROFFIT INFO: num of signal pixels: min=41 max=315
PROFFIT INFO: Inet: min=-1521.9600 max=64246.0781
PROFFIT INFO: sig(Inet): min=78.6063 max=1414.7521
PROFFIT INFO: Inet/sig(Inet): min=-2.34 max=67.97
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      190     373     534     637     696     797     853     891     907     909     909
Percent     20.9    41.0    58.7    70.1    76.6    87.7    93.8    98.0    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          910    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          910    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     64246-      5823            90         15733.60          21.99     100.00
      5810-      2493            90          3800.11           6.76     100.00
      2484-      1588            90          2016.35           3.88      77.78
      1588-      1043            90          1304.60           2.70      20.00
      1041-       697            90           855.14           1.81       3.33
       696-       445            90           577.40           1.27       1.11
       441-       243            90           339.96           0.81       0.00
       242-       -11            90           122.38           0.26       0.00
       -16-      -236            90          -108.64          -0.26       0.00
      -237-     -1522            99          -531.92          -1.11       0.00
------------------------------------------------------------------------------------
     64246-     -1522           909          2381.76           3.76      29.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.08-      1.72            90          9056.53          14.45       73.33
      1.71-      1.38            90          3014.88           4.90       44.44
      1.38-      1.21            90          4565.29           5.68       41.11
      1.20-      1.10            90          3392.31           4.79       46.67
      1.10-      1.02            90          1051.37           1.92       32.22
      1.02-      0.96            90           715.12           1.46       11.11
      0.96-      0.91            90           718.44           1.64       14.44
      0.91-      0.87            90           658.94           1.40       17.78
      0.87-      0.84            90           368.65           0.84       10.00
      0.84-      0.80            99           467.50           0.85       10.10
------------------------------------------------------------------------------------
      6.08-      0.80           909          2381.76           3.76       29.92
 
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_7297\plots_red\exp_7297_auto_absscale.dat
Started at Thu Sep 19 12:08:37 2024
Sorting 909 observations
60 unique observations with >     7.00 F2/sig(F2)
909 observations in 1 runs
Run #  start #  end #  total #
    1       1     167     167
Total number of frames 167
Maximum number of 60 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
909 observations in 1 runs
Run #  start #  end #  total #
    1       0      55      56
Total number of frames 56
132 observations >     7.00 F2/sig(F2)
132 observations in 1 runs
Run #  start #  end #  total #
    1       0      55      56
Total number of frames 56
Frame #23 of 56 skipped from refinement
Frame #51 of 56 skipped from refinement
Frame #53 of 56 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 132 removed 19 = 113, unique = 53)
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)
 
113 observations in 1 runs
Run #  start #  end #  total #
    1       0      54      55
Total number of frames 55
Frame #21 of 55 skipped from refinement
Frame #23 of 55 skipped from refinement
Frame #40 of 55 skipped from refinement
Frame #51 of 55 skipped from refinement
Frame #52 of 55 skipped from refinement
Frame #53 of 55 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
53 unique data precomputed (should be 53)
53 unique data with 113 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 113 removed 0 = 113, unique = 53)
53 unique data precomputed (should be 53)
53 unique data with 113 observations
RMS deviation of equivalent data = 0.06340
Rint = 0.05489
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05489,  wR=   0.06355
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.04861,  wR=   0.05534,  Acormin=0.918,  Acormax=1.064, Acor_av=0.993
 F test:    Probability=0.720, F=     1.169
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.04765,  wR=   0.05473,  Acormin=0.924,  Acormax=1.074, Acor_av=0.993
 F test:    Probability=0.696, F=     1.150
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.04656,  wR=   0.05286,  Acormin=0.941,  Acormax=1.067, Acor_av=0.993
 F test:    Probability=0.585, F=     1.065
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.04556,  wR=   0.05225,  Acormin=0.937,  Acormax=1.069, Acor_av=0.994
 F test:    Probability=0.549, F=     1.040
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04299,  wR=   0.04850,  Acormin=0.930,  Acormax=1.096, Acor_av=0.994
 F test:    Probability=0.000, F=     0.978

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:    0.15973
There are 49 active scales (one needs to be fixed)
Refinement control: frame scale #4 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 53 pars with 1431 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.06340
Using Levenberg-Marquardt:    0.00010
New wR=   0.04448
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.04170
Rint for all data:        0.15973 with corrections    0.15181
0 observations identified as outliers and rejected
Cycle 2
wR=   0.04448
Using Levenberg-Marquardt:    0.00001
New wR=   0.04309
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.04030
Rint for all data:        0.15973 with corrections    0.15145
0 observations identified as outliers and rejected
Cycle 3
wR=   0.04309
Using Levenberg-Marquardt:    0.00000
New wR=   0.04279
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.03998
Rint for all data:        0.15973 with corrections    0.15130
0 observations identified as outliers and rejected
Cycle 4
wR=   0.04279
Using Levenberg-Marquardt:    0.00000
New wR=   0.04274
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.03998
Rint for all data:        0.15973 with corrections    0.15132
0 observations identified as outliers and rejected
Cycle 5
wR=   0.04274
Using Levenberg-Marquardt:    0.00000
New wR=   0.04265
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.03990
Rint for all data:        0.15973 with corrections    0.15127
0 observations identified as outliers and rejected
Final wR=   0.04265
Final frame scales: Min=  0.9079 Max=  1.0753
Final absorption correction factors: Amin=  0.8600 Amax=  1.1606
PROFFIT INFO: Inet (after scale3 abspack): min=-1435.3782 max=60454.9883
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=87.8548 max=1341.7701

******************************************************************************
*                 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_7297\exp_7297_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/168
909 reflections read from tmp file
33 reflections are rejected (0 as outliers, 33 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    341     10     41

Initial Chi^2=   1.17555
Cycle 1, Chi^2=   0.98273
Current error model SIG(F2)^2 =   1.29*(I_RAW + I_BACK)+(0.06489*<F2>)^2
Cycle 2, Chi^2=   0.99625
Current error model SIG(F2)^2 =   1.34*(I_RAW + I_BACK)+(0.03881*<F2>)^2
Cycle 3, Chi^2=   0.99971
Current error model SIG(F2)^2 =   1.36*(I_RAW + I_BACK)+(0.02827*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.36*(I_RAW + I_BACK)+(0.02561*<F2>)^2
Cycle 5, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.02504*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.02504*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     60455-      5739            90         15442.50          15.99     100.00
      5732-      2502            90          3808.45           5.70      98.89
      2500-      1590            90          2018.03           3.34      56.67
      1587-      1028            90          1282.96           2.27      11.11
      1020-       718            90           853.01           1.52       1.11
       713-       463            90           590.81           1.15       2.22
       460-       240            90           338.95           0.68       0.00
       239-       -12            90           121.87           0.22       0.00
       -15-      -223            90          -107.38          -0.22       0.00
      -227-     -1435            99          -527.98          -0.87       0.00
------------------------------------------------------------------------------------
     60455-     -1435           909          2353.31           2.94      26.73
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.08-      1.72            90          9071.91          10.40       71.11
      1.71-      1.38            90          2979.08           4.01       38.89
      1.38-      1.21            90          4394.68           4.29       35.56
      1.20-      1.10            90          3330.53           3.96       44.44
      1.10-      1.02            90          1028.15           1.64       25.56
      1.02-      0.96            90           732.69           1.25       10.00
      0.96-      0.91            90           712.93           1.39       14.44
      0.91-      0.87            90           651.16           1.20       15.56
      0.87-      0.84            90           362.14           0.73        5.56
      0.84-      0.80            99           459.22           0.75        8.08
------------------------------------------------------------------------------------
      6.08-      0.80           909          2353.31           2.94       26.73
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.08-      1.72            90          9071.91          10.40       71.11
      6.08-      1.38           180          6025.50           7.20       55.00
      6.08-      1.21           270          5481.89           6.23       48.52
      6.08-      1.10           360          4944.05           5.66       47.50
      6.08-      1.02           450          4160.87           4.86       43.11
      6.08-      0.96           540          3589.51           4.26       37.59
      6.08-      0.91           630          3178.57           3.85       34.29
      6.08-      0.87           720          2862.64           3.52       31.94
      6.08-      0.84           810          2584.81           3.21       29.01
      6.08-      0.80           909          2353.31           2.94       26.73
------------------------------------------------------------------------------------
      6.08-      0.80           909          2353.31           2.94       26.73
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:60454.988,used system gain:1.0)!

Without outlier rejection...
Rint      0.156; Rsigma      0.256:  data 909  -> merged 425
With outlier rejection (microED)...
Rint      0.150; Rsigma      0.256:  data 908  -> merged 425
Rejected total: 1, method 'ADD' 1, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.551, 7.959, 18.902), (alpha, beta, gamma) = (90.000, 92.969, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800769, 6.084642


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

   range              data     theory  redun    '%'       total
  18.89 -    1.79       42      108     2.05    38.89       86
   1.78 -    1.40       43      108     2.12    39.81       91
   1.39 -    1.22       41      108     2.15    37.96       88
   1.22 -    1.09       47      108     2.13    43.52      100
   1.09 -    1.02       43      108     2.02    39.81       87
   1.02 -    0.96       45      108     2.18    41.67       98
   0.95 -    0.91       39      108     2.26    36.11       88
   0.90 -    0.87       45      108     2.04    41.67       92
   0.86 -    0.83       40      108     2.23    37.04       89
   0.83 -    0.80       41      115     2.22    35.65       91
 ---------------------------------------------------------------
  18.89 -    0.80      426     1087     2.14    39.19      910
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:08:38 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: 

   6.575705   7.937755  18.886565  89.9149  93.2407  89.5628 

     908 Reflections read from file exp_7297_auto.hkl

     430 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =    6.58


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


N (total) =           0    224    210    226      0    330    277    282    430


N (int>3sigma) =      0    101    113    104      0    159    134    139    210


Mean intensity =    0.0   38.1   47.2   40.6    0.0   41.9   45.3   45.7   43.8


Mean int/sigma =    0.0    6.2    7.2    6.4    0.0    6.6    7.0    6.6    6.6

Lattice type: I chosen          Volume:       984.20

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

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:       6.576    7.938   10.579  111.81  104.92   90.44 

Niggli form:     a.a =    43.240      b.b =    63.008      c.c =   111.917
                 b.c =   -31.194      a.c =   -17.910      a.b =    -0.398 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.505    MONOCLINIC I-lattice R(int) = 0.111 [   225] Vol =    984.2
Cell:    6.576   7.938  18.887   89.91   93.24   89.56    Volume:       984.20
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) = 0.102 [   205] Vol =    492.1
Cell:    6.576   7.938  10.579  111.81  104.92   90.44    Volume:       492.10
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    224    210    226      0    330    277    282    430


N (int>3sigma) =      0    101    113    104      0    159    134    139    210


Mean intensity =    0.0   38.1   47.2   40.6    0.0   41.9   45.3   45.7   43.8


Mean int/sigma =    0.0    6.2    7.2    6.4    0.0    6.6    7.0    6.6    6.6


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.213 [expected .968 centrosym and .736 non-centrosym]

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


 N        27    31     2
 N I>3s   11     1     2
 <I>    78.7   0.9  17.6
 <I/s>  10.4   0.1   5.0


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.176       36        6.576 7.938 18.887  89.91 93.24 89.56
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.176       36        20.347 7.938 6.576  89.56 112.07 90.06
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.176       36        18.887 7.938 20.347  90.06 161.18 90.09
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.105      210        6.576 7.938 18.887  89.91 93.24 89.56
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.105      210        20.347 7.938 6.576  89.56 112.07 90.06
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.111      225        18.887 7.938 20.347  90.06 161.18 90.09

 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_7297_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.575705   7.937755  18.886565  89.9149  93.2407  89.5628
ZERR   14.00   0.008218   0.010241   0.014484   0.0887   0.0823   0.1283
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_7297\exp_7297_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5509 7.9590 18.9022 90.0000 92.9688 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 909,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 167
Resolution range: ( 6.094 - 0.801)
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_7297\exp_7297_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  
-----------------------------------------------------------------------------------------------------------------
     58189-     4944       99       99        47       2.1       14511.95      15.24    0.039    0.035    0.050
      4944-     2242       91       91        42       2.2        3394.82       5.17    0.168    0.150    0.224
      2242-     1472       90       90        42       2.1        1836.33       3.15    0.214    0.186    0.280
      1472-      860       94       94        42       2.2        1110.82       1.91    0.339    0.271    0.416
       860-      643       82       82        42       2.0         751.04       1.42    0.357    0.339    0.509
       643-      400       92       91        42       2.2         518.54       0.89    0.608    0.533    0.858
       400-      217       89       89        42       2.1         310.70       0.61    0.766    0.715    1.450
       217-       82       90       90        42       2.1         139.83       0.26    0.958    0.810    3.078
        82-     -135       93       93        42       2.2         -16.62      -0.04    0.968    0.836    0.000
      -135-     -928       89       89        42       2.1        -296.60      -0.50    0.689    0.619    0.000
-----------------------------------------------------------------------------------------------------------------
     58189-     -928      909      908       425       2.1        2352.82       2.94    0.150    0.132    0.203
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.08- 1.76       84       84       41                2.0        9675.09     11.07     0.047    0.044    0.063    0.994
  1.76- 1.39       91       91       43                2.1        2921.47      3.85     0.145    0.131    0.218    0.961
  1.39- 1.22       89       88       41                2.1        4111.10      4.03     0.102    0.094    0.137    0.993
  1.22- 1.09      100      100       47                2.1        3363.59      3.99     0.147    0.128    0.211    0.968
  1.09- 1.01       89       89       44                2.0        1131.88      1.78     0.276    0.240    0.407    0.843
  1.01- 0.95       96       96       44                2.2         775.88      1.54     0.457    0.377    0.649    0.647
  0.95- 0.90       88       88       39                2.3         589.98      0.99     0.377    0.314    0.564    0.773
  0.90- 0.86       92       92       45                2.0         608.92      1.12     0.390    0.349    0.656    0.787
  0.86- 0.83       90       90       41                2.2         393.07      0.79     0.500    0.442    0.970    0.378
  0.83- 0.80       90       90       40                2.2         456.98      0.74     0.444    0.370    0.850    0.817
--------------------------------------------------------------------------------------------------------------------------
  6.08- 0.80      909      908      425                2.1        2352.82      2.94     0.150    0.132    0.203    0.987
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.08- 1.76       84      108       41    38.0        2.0        9675.09     16.01     0.047    0.044    0.063    0.994
  1.76- 1.39       91      108       43    39.8        2.1        2921.47      6.00     0.145    0.131    0.218    0.961
  1.39- 1.22       88      108       41    38.0        2.1        4111.10      5.86     0.102    0.094    0.137    0.993
  1.22- 1.09      100      108       47    43.5        2.1        3363.59      6.20     0.147    0.128    0.211    0.968
  1.09- 1.01       89      108       44    40.7        2.0        1131.88      2.59     0.276    0.240    0.407    0.843
  1.01- 0.95       96      108       44    40.7        2.2         775.88      2.21     0.457    0.377    0.649    0.647
  0.95- 0.90       88      108       39    36.1        2.3         589.98      1.56     0.377    0.314    0.564    0.773
  0.90- 0.86       92      108       45    41.7        2.0         608.92      1.65     0.390    0.349    0.656    0.787
  0.86- 0.83       90      108       41    38.0        2.2         393.07      1.17     0.500    0.442    0.970    0.378
  0.83- 0.80       90      111       40    36.0        2.2         456.98      1.17     0.444    0.370    0.850    0.817
--------------------------------------------------------------------------------------------------------------------------
  6.08- 0.80      908     1083      425    39.2        2.1        2352.82      4.37     0.150    0.132    0.203    0.987
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_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:
      -0.000031   -0.001363    0.001199   (  0.000005    0.000007    0.000002 )
       0.002444    0.002172    0.000494   (  0.000003    0.000004    0.000001 )
      -0.002940    0.001851    0.000300   (  0.000003    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:
      -0.000031   -0.001363    0.001199   (  0.000005    0.000007    0.000002 )
       0.002444    0.002172    0.000494   (  0.000003    0.000004    0.000001 )
      -0.002940    0.001851    0.000300   (  0.000003    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:
       6.576(8)  7.938(10) 18.887(14)       
      89.91(9)  93.24(8)   89.56(13)  
      V = 984(2) 
    unit cell:
       6.551(7)  7.96(2)  18.902(19)       
      90.0      92.97(12) 90.0       
      V = 984(3) 
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: (-60.000 - -17.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-953.0000 max=21029.0000
PROFFIT INFO: signal sum lp corr: min=-1.7449 max=64.2461
PROFFIT INFO: background sum: min=138.0000 max=61461.0000
PROFFIT INFO: background sum sig2: min=153.0000 max=61153.0000
PROFFIT INFO: num of signal pixels: min=41 max=315
PROFFIT INFO: Inet: min=-1521.9600 max=64246.0781
PROFFIT INFO: sig(Inet): min=78.6063 max=1414.7521
PROFFIT INFO: Inet/sig(Inet): min=-2.34 max=67.97
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      380     746    1068    1274    1392    1594    1706    1782    1814    1818    1818
Percent     20.9    41.0    58.7    70.1    76.6    87.7    93.8    98.0    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          910    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          910    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     64246-      5823            90         15733.60          21.99     100.00
      5810-      2493            90          3800.11           6.76     100.00
      2484-      1588            90          2016.35           3.88      77.78
      1588-      1043            90          1304.60           2.70      20.00
      1041-       697            90           855.14           1.81       3.33
       696-       445            90           577.40           1.27       1.11
       441-       243            90           339.96           0.81       0.00
       242-       -11            90           122.38           0.26       0.00
       -16-      -236            90          -108.64          -0.26       0.00
      -237-     -1522            99          -531.92          -1.11       0.00
------------------------------------------------------------------------------------
     64246-     -1522           909          2381.76           3.76      29.92
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.08-      1.72            90          9056.53          14.45       73.33
      1.71-      1.38            90          3014.88           4.90       44.44
      1.38-      1.21            90          4565.29           5.68       41.11
      1.20-      1.10            90          3392.31           4.79       46.67
      1.10-      1.02            90          1051.37           1.92       32.22
      1.02-      0.96            90           715.12           1.46       11.11
      0.96-      0.91            90           718.44           1.64       14.44
      0.91-      0.87            90           658.94           1.40       17.78
      0.87-      0.84            90           368.65           0.84       10.00
      0.84-      0.80            99           467.50           0.85       10.10
------------------------------------------------------------------------------------
      6.08-      0.80           909          2381.76           3.76       29.92
 
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_7297\plots_red\exp_7297_auto_absscale.dat
Started at Thu Sep 19 12:08:39 2024
Sorting 909 observations
60 unique observations with >     7.00 F2/sig(F2)
909 observations in 1 runs
Run #  start #  end #  total #
    1       1     167     167
Total number of frames 167
Maximum number of 60 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
909 observations in 1 runs
Run #  start #  end #  total #
    1       0      55      56
Total number of frames 56
132 observations >     7.00 F2/sig(F2)
132 observations in 1 runs
Run #  start #  end #  total #
    1       0      55      56
Total number of frames 56
Frame #23 of 56 skipped from refinement
Frame #51 of 56 skipped from refinement
Frame #53 of 56 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 132 removed 19 = 113, unique = 53)
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)
 
113 observations in 1 runs
Run #  start #  end #  total #
    1       0      54      55
Total number of frames 55
Frame #21 of 55 skipped from refinement
Frame #23 of 55 skipped from refinement
Frame #40 of 55 skipped from refinement
Frame #51 of 55 skipped from refinement
Frame #52 of 55 skipped from refinement
Frame #53 of 55 skipped from refinement
6 frames need to be skipped from refinement, because of missing redundant and/or observable data
53 unique data precomputed (should be 53)
53 unique data with 113 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 113 removed 0 = 113, unique = 53)
53 unique data precomputed (should be 53)
53 unique data with 113 observations
RMS deviation of equivalent data = 0.06340
Rint = 0.05489
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05489,  wR=   0.06355
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.04861,  wR=   0.05534,  Acormin=0.918,  Acormax=1.064, Acor_av=0.993
 F test:    Probability=0.720, F=     1.169
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.04765,  wR=   0.05473,  Acormin=0.924,  Acormax=1.074, Acor_av=0.993
 F test:    Probability=0.696, F=     1.150
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.04656,  wR=   0.05286,  Acormin=0.941,  Acormax=1.067, Acor_av=0.993
 F test:    Probability=0.585, F=     1.065
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.04556,  wR=   0.05225,  Acormin=0.937,  Acormax=1.069, Acor_av=0.994
 F test:    Probability=0.549, F=     1.040
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.04299,  wR=   0.04850,  Acormin=0.930,  Acormax=1.096, Acor_av=0.994
 F test:    Probability=0.000, F=     0.978

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:    0.15973
There are 49 active scales (one needs to be fixed)
Refinement control: frame scale #4 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 53 pars with 1431 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.06340
Using Levenberg-Marquardt:    0.00010
New wR=   0.04448
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.04170
Rint for all data:        0.15973 with corrections    0.15181
0 observations identified as outliers and rejected
Cycle 2
wR=   0.04448
Using Levenberg-Marquardt:    0.00001
New wR=   0.04309
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.04030
Rint for all data:        0.15973 with corrections    0.15145
0 observations identified as outliers and rejected
Cycle 3
wR=   0.04309
Using Levenberg-Marquardt:    0.00000
New wR=   0.04279
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.03998
Rint for all data:        0.15973 with corrections    0.15130
0 observations identified as outliers and rejected
Cycle 4
wR=   0.04279
Using Levenberg-Marquardt:    0.00000
New wR=   0.04274
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.03998
Rint for all data:        0.15973 with corrections    0.15132
0 observations identified as outliers and rejected
Cycle 5
wR=   0.04274
Using Levenberg-Marquardt:    0.00000
New wR=   0.04265
There are 5 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.05489 with corrections    0.03990
Rint for all data:        0.15973 with corrections    0.15127
0 observations identified as outliers and rejected
Final wR=   0.04265
Final frame scales: Min=  0.9079 Max=  1.0753
Final absorption correction factors: Amin=  0.8600 Amax=  1.1606
PROFFIT INFO: Inet (after scale3 abspack): min=-1435.3782 max=60454.9883
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=87.8548 max=1341.7701

******************************************************************************
*                 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_7297\exp_7297_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/168
909 reflections read from tmp file
33 reflections are rejected (0 as outliers, 33 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    341     10     41

Initial Chi^2=   1.17555
Cycle 1, Chi^2=   0.98273
Current error model SIG(F2)^2 =   1.29*(I_RAW + I_BACK)+(0.06489*<F2>)^2
Cycle 2, Chi^2=   0.99625
Current error model SIG(F2)^2 =   1.34*(I_RAW + I_BACK)+(0.03881*<F2>)^2
Cycle 3, Chi^2=   0.99971
Current error model SIG(F2)^2 =   1.36*(I_RAW + I_BACK)+(0.02827*<F2>)^2
Cycle 4, Chi^2=   1.00002
Current error model SIG(F2)^2 =   1.36*(I_RAW + I_BACK)+(0.02561*<F2>)^2
Cycle 5, Chi^2=   1.00001
Current error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.02504*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =   1.37*(I_RAW + I_BACK)+(0.02504*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     60455-      5739            90         15442.50          15.99     100.00
      5732-      2502            90          3808.45           5.70      98.89
      2500-      1590            90          2018.03           3.34      56.67
      1587-      1028            90          1282.96           2.27      11.11
      1020-       718            90           853.01           1.52       1.11
       713-       463            90           590.81           1.15       2.22
       460-       240            90           338.95           0.68       0.00
       239-       -12            90           121.87           0.22       0.00
       -15-      -223            90          -107.38          -0.22       0.00
      -227-     -1435            99          -527.98          -0.87       0.00
------------------------------------------------------------------------------------
     60455-     -1435           909          2353.31           2.94      26.73
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.08-      1.72            90          9071.91          10.40       71.11
      1.71-      1.38            90          2979.08           4.01       38.89
      1.38-      1.21            90          4394.68           4.29       35.56
      1.20-      1.10            90          3330.53           3.96       44.44
      1.10-      1.02            90          1028.15           1.64       25.56
      1.02-      0.96            90           732.69           1.25       10.00
      0.96-      0.91            90           712.93           1.39       14.44
      0.91-      0.87            90           651.16           1.20       15.56
      0.87-      0.84            90           362.14           0.73        5.56
      0.84-      0.80            99           459.22           0.75        8.08
------------------------------------------------------------------------------------
      6.08-      0.80           909          2353.31           2.94       26.73
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.08-      1.72            90          9071.91          10.40       71.11
      6.08-      1.38           180          6025.50           7.20       55.00
      6.08-      1.21           270          5481.89           6.23       48.52
      6.08-      1.10           360          4944.05           5.66       47.50
      6.08-      1.02           450          4160.87           4.86       43.11
      6.08-      0.96           540          3589.51           4.26       37.59
      6.08-      0.91           630          3178.57           3.85       34.29
      6.08-      0.87           720          2862.64           3.52       31.94
      6.08-      0.84           810          2584.81           3.21       29.01
      6.08-      0.80           909          2353.31           2.94       26.73
------------------------------------------------------------------------------------
      6.08-      0.80           909          2353.31           2.94       26.73
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:60454.988,used system gain:1.0)!

Without outlier rejection...
Rint      0.156; Rsigma      0.256:  data 909  -> merged 425
With outlier rejection (microED)...
Rint      0.150; Rsigma      0.256:  data 908  -> merged 425
Rejected total: 1, method 'ADD' 1, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.551, 7.959, 18.902), (alpha, beta, gamma) = (90.000, 92.969, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800769, 6.084642


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

   range              data     theory  redun    '%'       total
  18.89 -    1.79       42      108     2.05    38.89       86
   1.78 -    1.40       43      108     2.12    39.81       91
   1.39 -    1.22       41      108     2.15    37.96       88
   1.22 -    1.09       47      108     2.13    43.52      100
   1.09 -    1.02       43      108     2.02    39.81       87
   1.02 -    0.96       45      108     2.18    41.67       98
   0.95 -    0.91       39      108     2.26    36.11       88
   0.90 -    0.87       45      108     2.04    41.67       92
   0.86 -    0.83       40      108     2.23    37.04       89
   0.83 -    0.80       41      115     2.22    35.65       91
 ---------------------------------------------------------------
  18.89 -    0.80      426     1087     2.14    39.19      910
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:08:38 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: 

   6.575705   7.937755  18.886565  89.9149  93.2407  89.5628 

     908 Reflections read from file exp_7297_auto.hkl

     430 Reflections used for space-group determination (up to diffraction limit of 1.03A); mean (I/sigma) =    6.58


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


N (total) =           0    224    210    226      0    330    277    282    430


N (int>3sigma) =      0    101    113    104      0    159    134    139    210


Mean intensity =    0.0   38.1   47.2   40.6    0.0   41.9   45.3   45.7   43.8


Mean int/sigma =    0.0    6.2    7.2    6.4    0.0    6.6    7.0    6.6    6.6

Lattice type: I chosen          Volume:       984.20

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

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:       6.576    7.938   10.579  111.81  104.92   90.44 

Niggli form:     a.a =    43.240      b.b =    63.008      c.c =   111.917
                 b.c =   -31.194      a.c =   -17.910      a.b =    -0.398 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.505    MONOCLINIC I-lattice R(int) = 0.111 [   225] Vol =    984.2
Cell:    6.576   7.938  18.887   89.91   93.24   89.56    Volume:       984.20
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) = 0.102 [   205] Vol =    492.1
Cell:    6.576   7.938  10.579  111.81  104.92   90.44    Volume:       492.10
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    224    210    226      0    330    277    282    430


N (int>3sigma) =      0    101    113    104      0    159    134    139    210


Mean intensity =    0.0   38.1   47.2   40.6    0.0   41.9   45.3   45.7   43.8


Mean int/sigma =    0.0    6.2    7.2    6.4    0.0    6.6    7.0    6.6    6.6


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.213 [expected .968 centrosym and .736 non-centrosym]

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


 N        27    31     2
 N I>3s   11     1     2
 <I>    78.7   0.9  17.6
 <I/s>  10.4   0.1   5.0


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.176       36        6.576 7.938 18.887  89.91 93.24 89.56
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.176       36        20.347 7.938 6.576  89.56 112.07 90.06
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.176       36        18.887 7.938 20.347  90.06 161.18 90.09
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.105      210        6.576 7.938 18.887  89.91 93.24 89.56
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.105      210        20.347 7.938 6.576  89.56 112.07 90.06
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.111      225        18.887 7.938 20.347  90.06 161.18 90.09

 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_7297_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.575705   7.937755  18.886565  89.9149  93.2407  89.5628
ZERR   14.00   0.008218   0.010241   0.014484   0.0887   0.0823   0.1283
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_7297\exp_7297_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5509 7.9590 18.9022 90.0000 92.9688 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 909,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 167
Resolution range: ( 6.094 - 0.801)
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_7297\exp_7297_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  
-----------------------------------------------------------------------------------------------------------------
     58189-     4944       99       99        47       2.1       14511.95      15.24    0.039    0.035    0.050
      4944-     2242       91       91        42       2.2        3394.82       5.17    0.168    0.150    0.224
      2242-     1472       90       90        42       2.1        1836.33       3.15    0.214    0.186    0.280
      1472-      860       94       94        42       2.2        1110.82       1.91    0.339    0.271    0.416
       860-      643       82       82        42       2.0         751.04       1.42    0.357    0.339    0.509
       643-      400       92       91        42       2.2         518.54       0.89    0.608    0.533    0.858
       400-      217       89       89        42       2.1         310.70       0.61    0.766    0.715    1.450
       217-       82       90       90        42       2.1         139.83       0.26    0.958    0.810    3.078
        82-     -135       93       93        42       2.2         -16.62      -0.04    0.968    0.836    0.000
      -135-     -928       89       89        42       2.1        -296.60      -0.50    0.689    0.619    0.000
-----------------------------------------------------------------------------------------------------------------
     58189-     -928      909      908       425       2.1        2352.82       2.94    0.150    0.132    0.203
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.08- 1.76       84       84       41                2.0        9675.09     11.07     0.047    0.044    0.063    0.994
  1.76- 1.39       91       91       43                2.1        2921.47      3.85     0.145    0.131    0.218    0.961
  1.39- 1.22       89       88       41                2.1        4111.10      4.03     0.102    0.094    0.137    0.993
  1.22- 1.09      100      100       47                2.1        3363.59      3.99     0.147    0.128    0.211    0.968
  1.09- 1.01       89       89       44                2.0        1131.88      1.78     0.276    0.240    0.407    0.843
  1.01- 0.95       96       96       44                2.2         775.88      1.54     0.457    0.377    0.649    0.647
  0.95- 0.90       88       88       39                2.3         589.98      0.99     0.377    0.314    0.564    0.773
  0.90- 0.86       92       92       45                2.0         608.92      1.12     0.390    0.349    0.656    0.787
  0.86- 0.83       90       90       41                2.2         393.07      0.79     0.500    0.442    0.970    0.378
  0.83- 0.80       90       90       40                2.2         456.98      0.74     0.444    0.370    0.850    0.817
--------------------------------------------------------------------------------------------------------------------------
  6.08- 0.80      909      908      425                2.1        2352.82      2.94     0.150    0.132    0.203    0.987
 

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 
--------------------------------------------------------------------------------------------------------------------------
  6.08- 1.76       84      108       41    38.0        2.0        9675.09     16.01     0.047    0.044    0.063    0.994
  1.76- 1.39       91      108       43    39.8        2.1        2921.47      6.00     0.145    0.131    0.218    0.961
  1.39- 1.22       88      108       41    38.0        2.1        4111.10      5.86     0.102    0.094    0.137    0.993
  1.22- 1.09      100      108       47    43.5        2.1        3363.59      6.20     0.147    0.128    0.211    0.968
  1.09- 1.01       89      108       44    40.7        2.0        1131.88      2.59     0.276    0.240    0.407    0.843
  1.01- 0.95       96      108       44    40.7        2.2         775.88      2.21     0.457    0.377    0.649    0.647
  0.95- 0.90       88      108       39    36.1        2.3         589.98      1.56     0.377    0.314    0.564    0.773
  0.90- 0.86       92      108       45    41.7        2.0         608.92      1.65     0.390    0.349    0.656    0.787
  0.86- 0.83       90      108       41    38.0        2.2         393.07      1.17     0.500    0.442    0.970    0.378
  0.83- 0.80       90      111       40    36.0        2.2         456.98      1.17     0.444    0.370    0.850    0.817
--------------------------------------------------------------------------------------------------------------------------
  6.08- 0.80      908     1083      425    39.2        2.1        2352.82      4.37     0.150    0.132    0.203    0.987
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7297/exp_7297_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 908 reflections on 169 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1757 reflections on 13 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1489 reflections on 13 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 12:08:40 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: 6.57570 7.93775 18.88656 89.91488 93.24066 89.56278
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_7297\struct\olex2_exp_7297_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\exp_7297_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 12:08:47 2024)
ID: 16048; threads 62; handles 1563; mem 752704.00 (6124884.00)kB; time: 3d 0h 12m 51s

MEMORY INFO: Memory PF:12534.0, Ph:7723.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:735.1,peak PF: 966.5, WS: 358.5, 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 12:08:48 2024)
ID: 16048; threads 62; handles 1564; mem 743020.00 (6123452.00)kB; time: 3d 0h 12m 52s

MEMORY INFO: Memory PF:12538.0, Ph:7736.0, V:5979.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:737.8,peak PF: 966.5, WS: 360.4, 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 12:08:48 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.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_7297\exp_7297.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:08:48 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: 792 peaks in the peak location table
792 peak locations are merged to 262 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 262 unindexed peaks to the CrysAlis peak table (262 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:50 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...
176 peak differences on 162 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 1726740530!
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 20(sub) 24(all), aP(44, 0)    9.12   15.87   20.64 109.27 101.05  94.70 pr:   2733.93, r:    2733.93
UM TTTSOLUTION  2:   2 19(sub) 22(all), aP(31, 0)   15.07   16.71   18.16  73.95  68.85  85.38 pr:   4098.88, r:    4098.88
UM TTTSOLUTION  3:   3 18(sub) 22(all), aP(44, 0)   20.98   26.84   45.01 104.50  90.28  92.14 pr:  24518.08, r:   24518.08
UM TTTSOLUTION  4:   4 19(sub) 19(all), aP(44, 0)   21.05   47.86   49.59 111.33  99.46  90.24 pr:  45789.01, r:   45789.01
UM TTTSOLUTION  5:   5 22(sub) 18(all), aP(44, 0)    9.15   20.72   42.58  93.92  95.04 100.71 pr:   7868.04, r:    7868.04
Peak table: 176(sub) 176(all)
Best cell:    20 indexed, Niggli aP(44, 0):     9.12    15.87    20.64   109.27   101.05    94.70 prim:   2733.93, red:    2733.93
UM TTTSOLUTION  1:   6 20(sub) 24(all), aP(44, 0)    9.12   15.87   20.64 109.27 101.05  94.70 pr:   2733.93, r:    2733.93
UM TTTSOLUTION  2:   7 25(sub) 22(all), aP(44, 0)    4.61   11.41   14.81  92.83  98.53  92.48 pr:    768.17, r:     768.17
UM TTTSOLUTION  3:   8 19(sub) 22(all), aP(31, 0)   15.07   16.71   18.16  73.95  68.85  85.38 pr:   4098.88, r:    4098.88
UM TTTSOLUTION  4:   9 23(sub) 20(all), aP(31, 0)   20.96   26.84   48.17  88.10  87.56  88.05 pr:  27049.91, r:   27049.91
UM TTTSOLUTION  5:  10 19(sub) 19(all), aP(44, 0)   21.05   47.86   49.59 111.33  99.46  90.24 pr:  45789.01, r:   45789.01
UM TTTSOLUTION  6:  11 22(sub) 18(all), aP(44, 0)    9.15   20.72   42.58  93.92  95.04 100.71 pr:   7868.04, r:    7868.04
Peak table: 176(sub) 176(all)
Best cell:    20 indexed, Niggli aP(44, 0):     9.12    15.87    20.64   109.27   101.05    94.70 prim:   2733.93, red:    2733.93
UM TTTSOLUTION  1:  12 20(sub) 24(all), aP(44, 0)    9.12   15.87   20.64 109.27 101.05  94.70 pr:   2733.93, r:    2733.93
UM TTTSOLUTION  2:  13 19(sub) 22(all), aP(31, 0)   15.07   16.71   18.16  73.95  68.85  85.38 pr:   4098.88, r:    4098.88
UM TTTSOLUTION  3:  14 23(sub) 20(all), aP(31, 0)   20.96   26.84   48.17  88.10  87.56  88.05 pr:  27049.91, r:   27049.91
UM TTTSOLUTION  4:  15 19(sub) 19(all), aP(44, 0)   21.05   47.86   49.59 111.33  99.46  90.24 pr:  45789.01, r:   45789.01
UM TTTSOLUTION  5:  16 22(sub) 18(all), aP(44, 0)    9.15   20.72   42.58  93.92  95.04 100.71 pr:   7868.04, r:    7868.04
UM TTTSOLUTION  6:  17 19(sub) 16(all), aP(31, 0)   17.12   20.80   32.80  87.47  77.91  67.84 pr:  10569.61, r:   10569.61
Peak table: 176(sub) 176(all)
Best cell:    20 indexed, Niggli aP(44, 0):     9.12    15.87    20.64   109.27   101.05    94.70 prim:   2733.93, red:    2733.93
UM TTTSOLUTION  1:  18 20(sub) 24(all), aP(44, 0)    9.12   15.87   20.64 109.27 101.05  94.70 pr:   2733.93, r:    2733.93
UM TTTSOLUTION  2:  19 19(sub) 22(all), aP(31, 0)   15.07   16.71   18.16  73.95  68.85  85.38 pr:   4098.88, r:    4098.88
UM TTTSOLUTION  3:  20 23(sub) 20(all), aP(31, 0)   20.96   26.84   48.17  88.10  87.56  88.05 pr:  27049.91, r:   27049.91
UM TTTSOLUTION  4:  21 19(sub) 19(all), aP(44, 0)   21.05   47.86   49.59 111.33  99.46  90.24 pr:  45789.01, r:   45789.01
UM TTTSOLUTION  5:  22 22(sub) 18(all), aP(44, 0)    9.15   20.72   42.58  93.92  95.04 100.71 pr:   7868.04, r:    7868.04
UM TTTSOLUTION  6:  23 19(sub) 16(all), aP(31, 0)   17.12   20.80   32.80  87.47  77.91  67.84 pr:  10569.61, r:   10569.61
Peak table: 176(sub) 176(all)
Best cell:    20 indexed, Niggli aP(44, 0):     9.12    15.87    20.64   109.27   101.05    94.70 prim:   2733.93, red:    2733.93
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  24 19(sub) 22(all), aP(31, 0)   15.07   16.71   18.16  73.95  68.85  85.38 pr:   4098.88, r:    4098.88
UM TTTSOLUTION  2:  25 23(sub) 20(all), aP(31, 0)   20.96   26.84   48.17  88.10  87.56  88.05 pr:  27049.91, r:   27049.91
UM TTTSOLUTION  3:  26 19(sub) 19(all), aP(44, 0)   21.05   47.86   49.59 111.33  99.46  90.24 pr:  45789.01, r:   45789.01
UM TTTSOLUTION  4:  27 22(sub) 18(all), aP(44, 0)    9.15   20.72   42.58  93.92  95.04 100.71 pr:   7868.04, r:    7868.04
UM TTTSOLUTION  5:  28 19(sub) 16(all), aP(31, 0)   17.12   20.80   32.80  87.47  77.91  67.84 pr:  10569.61, r:   10569.61
Peak table: 176(sub) 176(all)
Best cell:    19 indexed, Niggli aP(31, 0):    15.07    16.71    18.16    73.95    68.85    85.38 prim:   4098.88, red:    4098.88
UM TTTSOLUTION  1:  29 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  30 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
UM TTTSOLUTION  1:  31 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  32 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
UM TTTSOLUTION  1:  33 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  34 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
UM TTTSOLUTION  1:  35 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  36 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  37 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  38 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
UM TTTSOLUTION  1:  39 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  40 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  41 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  42 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
UM TTTSOLUTION  1:  43 44(sub) 45(all), aP(31, 0)    6.74    8.84   10.58  68.76  74.95  84.89 pr:    567.05, r:     567.05
UM TTTSOLUTION  2:  44 34(sub) 32(all), aP(31, 0)    6.75   10.55   20.97  75.46  84.65  74.97 pr:   1395.75, r:    1395.75
Peak table: 176(sub) 176(all)
Best cell:    44 indexed, Niggli aP(31, 0):     6.74     8.84    10.58    68.76    74.95    84.89 prim:    567.05, red:     567.05
Make subset: 0.00002
Make T-vectors: 0.03610
Make unit cell: 0.20445
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 176 (total:176,skipped:0) (23.86%)
   UB - matrix:
      -0.001012   -0.002277    0.002309   (  0.000003    0.000004    0.000001 )
       0.001783    0.001410    0.001077   (  0.000003    0.000004    0.000001 )
      -0.003267    0.001455    0.000632   (  0.000005    0.000007    0.000002 )
   M - matrix:
       0.000015    0.000000   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.68(4)  8.72(6) 10.63(7)       
      68.8(6)  75.0(5)  85.6(5)  
      V = 557(6) 
UB fit with 42 obs out of 176 (total:176,skipped:0) (23.86%)
   UB - matrix:
      -0.001045   -0.002309    0.002303   (  0.000023    0.000026    0.000014 )
       0.001817    0.001435    0.001067   (  0.000018    0.000021    0.000011 )
      -0.003279    0.001465    0.000629   (  0.000018    0.000021    0.000011 )
   M - matrix:
       0.000015    0.000000   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.68(4)  8.72(6) 10.63(7)       
      68.8(6)  75.0(5)  85.6(5)  
      V = 557(6) 
UB fit with 45 obs out of 176 (total:176,skipped:0) (25.57%)
   UB - matrix:
      -0.001091   -0.002364    0.002327   (  0.000019    0.000025    0.000012 )
       0.001845    0.001478    0.001052   (  0.000014    0.000019    0.000009 )
      -0.003252    0.001518    0.000616   (  0.000019    0.000026    0.000012 )
   M - matrix:
       0.000015    0.000000   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.68(4)  8.50(5) 10.61(6)       
      68.5(6)  74.9(5)  86.1(5)  
      V = 541(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 42 obs out of 176 (total:176,skipped:0) (23.86%)
   UB - matrix:
      -0.001045   -0.002309    0.002303   (  0.000023    0.000026    0.000014 )
       0.001817    0.001435    0.001067   (  0.000018    0.000021    0.000011 )
      -0.003279    0.001465    0.000629   (  0.000018    0.000021    0.000011 )
   M - matrix:
       0.000015    0.000000   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.68(4)  8.72(6) 10.63(7)       
      68.8(6)  75.0(5)  85.6(5)  
      V = 557(6) 
   UB - matrix:
      -0.001091   -0.002364    0.002327   (  0.000019    0.000025    0.000012 )
       0.001845    0.001478    0.001052   (  0.000014    0.000019    0.000009 )
      -0.003252    0.001518    0.000616   (  0.000019    0.000026    0.000012 )
   M - matrix:
       0.000015    0.000000   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 49 obs out of 176 (total:176,skipped:0) (27.84%)
    unit cell:
       6.68(4)  8.50(5) 10.61(6)       
      68.5(6)  74.9(5)  86.1(5)  
      V = 541(5) 
   UB - matrix:
      -0.001137   -0.002427    0.002364   (  0.000013    0.000019    0.000008 )
       0.001907    0.001594    0.001006   (  0.000011    0.000016    0.000007 )
      -0.003212    0.001598    0.000590   (  0.000010    0.000015    0.000007 )
   M - matrix:
       0.000015    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 144 obs out of 262 (total:262,skipped:0) (54.96%)
    unit cell:
       6.66(3)  8.14(3) 10.59(4)       
      68.6(4)  75.0(3)  87.3(3)  
      V = 516(3) 
   UB - matrix:
      -0.001162   -0.002468    0.002378   (  0.000011    0.000015    0.000008 )
       0.001930    0.001634    0.000994   (  0.000008    0.000011    0.000005 )
      -0.003213    0.001594    0.000591   (  0.000009    0.000012    0.000006 )
   M - matrix:
       0.000015    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 144 obs out of 262 (total:262,skipped:0) (54.96%)
    unit cell:
       6.64(2)  8.04(2) 10.58(3)       
      68.5(3)  75.0(3)  88.1(2)  
      V = 506(3) 
   UB - matrix:
      -0.001167   -0.002476    0.002380   (  0.000011    0.000015    0.000007 )
       0.001934    0.001641    0.000992   (  0.000007    0.000010    0.000005 )
      -0.003219    0.001586    0.000594   (  0.000009    0.000012    0.000006 )
   M - matrix:
       0.000015    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 144 obs out of 262 (total:262,skipped:0) (54.96%)
    unit cell:
       6.63(2)  8.04(2) 10.58(3)       
      68.4(3)  75.0(3)  88.3(2)  
      V = 505(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:08:50 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:08:50 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
176 peak differences on 162 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 1726740530!
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: 176(sub) 176(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:   1 22(sub) 25(all), aP(44, 0)   18.46   18.54   27.60  99.05  94.97 105.13 pr:   8922.33, r:    8922.33
UM TTTSOLUTION  2:   2 21(sub) 19(all), aP(31, 0)    7.64   17.07   18.73  64.71  87.78  83.60 pr:   2194.82, r:    2194.82
UM TTTSOLUTION  3:   3 17(sub) 17(all), aP(44, 0)   12.28   13.22   16.32  99.16  96.96 109.15 pr:   2428.49, r:    2428.49
Peak table: 176(sub) 176(all)
Best cell:    22 indexed, Niggli aP(44, 0):    18.46    18.54    27.60    99.05    94.97   105.13 prim:   8922.33, red:    8922.33
UM TTTSOLUTION  1:   4 22(sub) 25(all), aP(44, 0)   18.46   18.54   27.60  99.05  94.97 105.13 pr:   8922.33, r:    8922.33
UM TTTSOLUTION  2:   5 17(sub) 17(all), aP(44, 0)   12.28   13.22   16.32  99.16  96.96 109.15 pr:   2428.49, r:    2428.49
Peak table: 176(sub) 176(all)
Best cell:    22 indexed, Niggli aP(44, 0):    18.46    18.54    27.60    99.05    94.97   105.13 prim:   8922.33, red:    8922.33
UM TTTSOLUTION  1:   6 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:   7 22(sub) 28(all), aP(44, 0)    6.64   68.01   69.33 101.59  91.70  91.51 pr:  30632.08, r:   30632.08
UM TTTSOLUTION  3:   8 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  4:   9 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  5:  10 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  6:  11 20(sub) 22(all), aP(44, 0)    6.62   18.59   45.75  95.43  90.81  95.28 pr:   5577.38, r:    5577.38
UM TTTSOLUTION  7:  12 21(sub) 21(all), aP(44, 0)    6.67   11.04   18.41 103.60  98.03 101.51 pr:   1266.04, r:    1266.04
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTTSOLUTION  1:  13 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  14 22(sub) 28(all), aP(44, 0)    6.64   68.01   69.33 101.59  91.70  91.51 pr:  30632.08, r:   30632.08
UM TTTSOLUTION  3:  15 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  4:  16 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  5:  17 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  6:  18 21(sub) 21(all), aP(44, 0)    6.67   11.04   18.41 103.60  98.03 101.51 pr:   1266.04, r:    1266.04
UM TTTSOLUTION  7:  19 23(sub) 20(all), aP(44, 0)    6.70   38.53   77.15  92.59  92.30  91.32 pr:  19860.18, r:   19860.18
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTTSOLUTION  1:  20 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  21 22(sub) 28(all), aP(44, 0)    6.64   68.01   69.33 101.59  91.70  91.51 pr:  30632.08, r:   30632.08
UM TTTSOLUTION  3:  22 23(sub) 24(all), aP(44, 0)   16.22   16.72   33.89  90.48  92.63  97.40 pr:   9101.14, r:    9101.14
UM TTTSOLUTION  4:  23 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  5:  24 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  6:  25 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  7:  26 21(sub) 22(all), aP(31, 0)   28.90   66.27   69.42  77.30  88.59  80.87 pr: 128044.76, r:  128044.76
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTTSOLUTION  1:  27 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  28 22(sub) 28(all), aP(44, 0)    6.64   68.01   69.33 101.59  91.70  91.51 pr:  30632.08, r:   30632.08
UM TTTSOLUTION  3:  29 23(sub) 24(all), aP(44, 0)   16.22   16.72   33.89  90.48  92.63  97.40 pr:   9101.14, r:    9101.14
UM TTTSOLUTION  4:  30 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  5:  31 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  6:  32 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  7:  33 21(sub) 22(all), aP(31, 0)   28.90   66.27   69.42  77.30  88.59  80.87 pr: 128044.76, r:  128044.76
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  34 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  35 22(sub) 28(all), aP(44, 0)    6.64   68.01   69.33 101.59  91.70  91.51 pr:  30632.08, r:   30632.08
UM TTTSOLUTION  3:  36 23(sub) 24(all), aP(44, 0)   16.22   16.72   33.89  90.48  92.63  97.40 pr:   9101.14, r:    9101.14
UM TTTSOLUTION  4:  37 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  5:  38 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  6:  39 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  7:  40 21(sub) 22(all), aP(31, 0)   28.90   66.27   69.42  77.30  88.59  80.87 pr: 128044.76, r:  128044.76
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTTSOLUTION  1:  41 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  42 22(sub) 28(all), aP(44, 0)    6.64   68.01   69.33 101.59  91.70  91.51 pr:  30632.08, r:   30632.08
UM TTTSOLUTION  3:  43 23(sub) 24(all), aP(44, 0)   16.22   16.72   33.89  90.48  92.63  97.40 pr:   9101.14, r:    9101.14
UM TTTSOLUTION  4:  44 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  5:  45 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  6:  46 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  7:  47 21(sub) 22(all), aP(31, 0)   28.90   66.27   69.42  77.30  88.59  80.87 pr: 128044.76, r:  128044.76
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  48 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  49 25(sub) 24(all), mI(43, 2)    6.64  210.30   10.70  90.27 103.53  89.52 pr:   7257.84, r:   14515.69
UM TTTSOLUTION  3:  50 23(sub) 24(all), aP(44, 0)   16.22   16.72   33.89  90.48  92.63  97.40 pr:   9101.14, r:    9101.14
UM TTTSOLUTION  4:  51 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  5:  52 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  6:  53 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  7:  54 20(sub) 22(all), aP(31, 0)   24.70   54.06   71.55  71.00  88.94  81.68 pr:  89353.19, r:   89353.19
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTTSOLUTION  1:  55 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  56 25(sub) 24(all), mI(43, 2)    6.64  210.30   10.70  90.27 103.53  89.52 pr:   7257.84, r:   14515.69
UM TTTSOLUTION  3:  57 23(sub) 24(all), aP(44, 0)   16.22   16.72   33.89  90.48  92.63  97.40 pr:   9101.14, r:    9101.14
UM TTTSOLUTION  4:  58 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  5:  59 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  6:  60 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  7:  61 20(sub) 22(all), aP(31, 0)   24.70   54.06   71.55  71.00  88.94  81.68 pr:  89353.19, r:   89353.19
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  62 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
UM TTTSOLUTION  2:  63 25(sub) 24(all), mI(43, 2)    6.64  210.30   10.70  90.27 103.53  89.52 pr:   7257.84, r:   14515.69
UM TTTSOLUTION  3:  64 23(sub) 24(all), aP(44, 0)   16.22   16.72   33.89  90.48  92.63  97.40 pr:   9101.14, r:    9101.14
UM TTTSOLUTION  4:  65 20(sub) 23(all), aP(44, 0)   24.72   62.31   69.43 103.86  92.57  92.31 pr: 103610.52, r:  103610.52
UM TTTSOLUTION  5:  66 22(sub) 22(all), aP(31, 0)    6.69    7.78    7.81  87.88  70.86  88.01 pr:    384.11, r:     384.11
UM TTTSOLUTION  6:  67 21(sub) 22(all), aP(44, 0)    6.67   11.94   14.28  90.25  94.49 103.26 pr:   1102.91, r:    1102.91
UM TTTSOLUTION  7:  68 20(sub) 22(all), aP(31, 0)   24.70   54.06   71.55  71.00  88.94  81.68 pr:  89353.19, r:   89353.19
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
UM TTTSOLUTION  1:  69 29(sub) 28(all), aP(44, 0)    6.71    8.01   11.05  96.34 100.85  98.88 pr:    570.41, r:     570.41
Peak table: 176(sub) 176(all)
Best cell:    29 indexed, Niggli aP(44, 0):     6.71     8.01    11.05    96.34   100.85    98.88 prim:    570.41, red:     570.41
Make subset: 0.00001
Make T-vectors: 0.04809
Make unit cell: 0.25124
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 23 obs out of 176 (total:176,skipped:0) (13.07%)
   UB - matrix:
      -0.001043   -0.000031   -0.002307   (  0.000011    0.000015    0.000007 )
       0.001819   -0.002464   -0.000369   (  0.000007    0.000010    0.000005 )
      -0.003254   -0.002052   -0.000048   (  0.000009    0.000012    0.000006 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.75(4)   8.16(5) 10.94(8)       
      96.6(6)  100.9(6)  99.8(6)  
      V = 576(7) 
UB fit with 23 obs out of 176 (total:176,skipped:0) (13.07%)
   UB - matrix:
      -0.001072   -0.000007   -0.002327   (  0.000019    0.000022    0.000018 )
       0.001777   -0.002407   -0.000415   (  0.000018    0.000021    0.000017 )
      -0.003258   -0.002044   -0.000056   (  0.000022    0.000025    0.000021 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.75(4)   8.16(5) 10.94(8)       
      96.6(6)  100.9(6)  99.8(6)  
      V = 576(7) 
UB fit with 28 obs out of 176 (total:176,skipped:0) (15.91%)
   UB - matrix:
      -0.001090    0.000008   -0.002342   (  0.000016    0.000019    0.000015 )
       0.001757   -0.002382   -0.000432   (  0.000016    0.000019    0.000015 )
      -0.003294   -0.002014   -0.000084   (  0.000020    0.000024    0.000019 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.72(4)   8.27(5) 10.88(7)       
      96.8(5)  101.4(5)  99.9(5)  
      V = 577(6) 
Primitive unit cell refinement
UB fit with 23 obs out of 176 (total:176,skipped:0) (13.07%)
   UB - matrix:
      -0.001072   -0.000007   -0.002327   (  0.000019    0.000022    0.000018 )
       0.001777   -0.002407   -0.000415   (  0.000018    0.000021    0.000017 )
      -0.003258   -0.002044   -0.000056   (  0.000022    0.000025    0.000021 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.75(4)   8.16(5) 10.94(8)       
      96.6(6)  100.9(6)  99.8(6)  
      V = 576(7) 
   UB - matrix:
      -0.001090    0.000008   -0.002342   (  0.000016    0.000019    0.000015 )
       0.001757   -0.002382   -0.000432   (  0.000016    0.000019    0.000015 )
      -0.003294   -0.002014   -0.000084   (  0.000020    0.000024    0.000019 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 176 (total:176,skipped:0) (17.05%)
    unit cell:
       6.72(4)   8.27(5) 10.88(7)       
      96.8(5)  101.4(5)  99.9(5)  
      V = 577(6) 
   UB - matrix:
      -0.001110    0.000034   -0.002363   (  0.000013    0.000017    0.000013 )
       0.001777   -0.002388   -0.000426   (  0.000015    0.000019    0.000014 )
      -0.003295   -0.002007   -0.000092   (  0.000019    0.000025    0.000018 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 76 obs out of 262 (total:262,skipped:0) (29.01%)
    unit cell:
       6.70(4)   8.25(5) 10.80(6)       
      96.3(5)  102.1(5)  99.4(5)  
      V = 569(6) 
   UB - matrix:
      -0.001120    0.000047   -0.002370   (  0.000013    0.000015    0.000012 )
       0.001794   -0.002396   -0.000420   (  0.000014    0.000017    0.000014 )
      -0.003299   -0.001994   -0.000099   (  0.000018    0.000022    0.000017 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 80 obs out of 262 (total:262,skipped:0) (30.53%)
    unit cell:
       6.67(4)   8.24(5) 10.79(5)       
      96.2(4)  102.4(5)  98.9(5)  
      V = 566(5) 
   UB - matrix:
      -0.001129    0.000054   -0.002376   (  0.000012    0.000015    0.000012 )
       0.001799   -0.002391   -0.000423   (  0.000013    0.000015    0.000012 )
      -0.003300   -0.001989   -0.000104   (  0.000017    0.000020    0.000016 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 262 (total:262,skipped:0) (31.30%)
    unit cell:
       6.66(3)   8.25(4) 10.76(5)       
      96.1(4)  102.6(4)  98.7(4)  
      V = 565(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:08:51 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:08:51 2024)
*******************************************************************************************************

Bravais lattice type: P
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
792 peak locations are merged to 262 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 262 unindexed peaks to the CrysAlis peak table (262 with profile info)

   UB - matrix:
      -0.001138    0.000065   -0.002382   (  0.000012    0.000015    0.000012 )
       0.001812   -0.002400   -0.000415   (  0.000013    0.000015    0.000012 )
      -0.003296   -0.001987   -0.000103   (  0.000016    0.000018    0.000015 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 262 (total:262,skipped:0) (31.30%)
    unit cell:
       6.65(3)   8.22(4) 10.74(5)       
      95.8(4)  102.9(4)  98.4(4)  
      V = 561(5) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 44 anorthic/triclinic P

	31.298 %(82/262)

       6.66(3)   8.25(4) 10.76(5)       
      96.1(4)  102.6(4)  98.7(4)  
      V = 565(5) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 12:08:51 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:08:53 2024)
ID: 16048; threads 62; handles 1563; mem 774104.00 (6125140.00)kB; time: 3d 0h 12m 57s

MEMORY INFO: Memory PF:12565.0, Ph:7763.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:755.7,peak PF: 966.5, WS: 379.5, 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:12567.0, Ph:7763.0, V:5983.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:757.5,peak PF: 966.5, WS: 381.3, 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 12:08:53 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001138    0.000065   -0.002382   (  0.000012    0.000015    0.000012 )
       0.001812   -0.002400   -0.000415   (  0.000013    0.000015    0.000012 )
      -0.003296   -0.001987   -0.000103   (  0.000016    0.000018    0.000015 )
      6.65385 (    0.03181 )     8.22201 (    0.03931 )    10.74268 (    0.05344 )
     95.80934 (    0.40238 )   102.90121 (    0.42548 )    98.38065 (    0.39763 )
  V =       561.28
Selected cell (from UM rr/UM ttt/UM f):
44     6.6538     8.2220    10.7427    95.8093   102.9012    98.3807         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 6.65385 8.22201 10.74268 95.80934 102.90121 98.38065
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_ppcriterion1.dat)
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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: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:08:53 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001138    0.000065   -0.002382   (  0.000012    0.000015    0.000012 )
       0.001812   -0.002400   -0.000415   (  0.000013    0.000015    0.000012 )
      -0.003296   -0.001987   -0.000103   (  0.000016    0.000018    0.000015 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.65(3)   8.22(4) 10.74(5)       
      95.8(4)  102.9(4)  98.4(4)  
      V = 561(5) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_208.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.rpb
PROFFITPEAK info: 874 peaks in the peak location table
UB fit with 92 obs out of 296 (total:296,skipped:0) (31.08%)
   UB - matrix:
      -0.001144    0.000049   -0.002383   (  0.000010    0.000013    0.000010 )
       0.001833   -0.002417   -0.000399   (  0.000011    0.000014    0.000011 )
      -0.003301   -0.001990   -0.000113   (  0.000014    0.000018    0.000015 )
   M - matrix:
       0.000016    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(3)   8.18(4) 10.77(5)       
      96.0(4)  103.3(4)  98.0(4)  
      V = 557(4) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
UB fit with 92 obs out of 296 (total:296,skipped:0) (31.08%)
   UB - matrix:
      -0.001138    0.000065   -0.002382   (  0.000020    0.000017    0.000012 )
       0.001812   -0.002400   -0.000415   (  0.000023    0.000019    0.000014 )
      -0.003296   -0.001987   -0.000103   (  0.000033    0.000027    0.000019 )
   M - matrix:
       0.000016    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(3)   8.18(4) 10.77(5)       
      96.0(4)  103.3(4)  98.0(4)  
      V = 557(4) 
OTKP changes: 75 1 1 1 
OTKP changes: 73 1 1 1 
OTKP changes: 78 1 1 1 
   UB - matrix:
      -0.001120    0.000055   -0.002332   (  0.000009    0.000011    0.000009 )
       0.001797   -0.002377   -0.000377   (  0.000009    0.000012    0.000010 )
      -0.003216   -0.001943   -0.000111   (  0.000013    0.000015    0.000013 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
UB fit with 95 obs out of 296 (total:296,skipped:0) (32.09%)
    unit cell:
       6.80(3)   8.33(3) 11.02(4)       
      95.7(3)  103.6(4)  97.7(3)  
      V = 595(4) 
UB fit with 95 obs out of 296 (total:296,skipped:0) (32.09%)
   UB - matrix:
      -0.001120    0.000055   -0.002332   (  0.000009    0.000011    0.000009 )
       0.001797   -0.002377   -0.000377   (  0.000009    0.000012    0.000010 )
      -0.003216   -0.001943   -0.000111   (  0.000013    0.000015    0.000013 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.80(3)   8.33(3) 11.02(4)       
      95.7(3)  103.6(4)  97.7(3)  
      V = 595(4) 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
OTKP changes: 78 1 1 1 
   UB - matrix:
      -0.001092    0.000054   -0.002275   (  0.000009    0.000011    0.000009 )
       0.001753   -0.002319   -0.000368   (  0.000009    0.000011    0.000009 )
      -0.003137   -0.001896   -0.000108   (  0.000012    0.000015    0.000013 )
   M - matrix:
       0.000014    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 95 obs out of 296 (total:296,skipped:0) (32.09%)
    unit cell:
       6.97(3)   8.53(3) 11.30(4)       
      95.7(3)  103.6(4)  97.7(3)  
      V = 641(4) 
296 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakhunt_1"
Run 1 Omega scan: (-60.000 - 4.250,257 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=679.844)
HKL list info: 2136 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 95 obs out of 296 (total:296,skipped:0) (32.09%)
    unit cell:
       6.97(3)   8.53(3) 11.30(4)       
      95.7(3)  103.6(4)  97.7(3)  
      V = 641(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 92 obs out of 296 (total:296,skipped:0) (31.08%)
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=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_208.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.rpb
11 of 49 peaks identified as outliers and rejected
38 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
38 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
38 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.82- 3.84  |         4    |    0.068 ( 0.054)   |    0.052 ( 0.021)   |    1.431 ( 0.940)   |
  3.80- 2.69  |         4    |    0.037 ( 0.003)   |    0.038 ( 0.010)   |    1.616 ( 0.986)   |
  2.62- 2.43  |         4    |    0.079 ( 0.044)   |    0.073 ( 0.025)   |    2.324 ( 0.670)   |
  2.40- 2.20  |         4    |    0.043 ( 0.008)   |    0.061 ( 0.032)   |    0.922 ( 0.267)   |
  2.06- 1.42  |         4    |    0.044 ( 0.016)   |    0.053 ( 0.029)   |    0.783 ( 0.246)   |
  1.41- 1.35  |         4    |    0.061 ( 0.009)   |    0.062 ( 0.027)   |    0.444 ( 0.215)   |
  1.35- 1.19  |         4    |    0.086 ( 0.063)   |    0.043 ( 0.008)   |    0.515 ( 0.296)   |
  1.17- 1.11  |         4    |    0.043 ( 0.007)   |    0.041 ( 0.003)   |    1.072 ( 0.497)   |
  1.09- 1.00  |         4    |    0.045 ( 0.017)   |    0.034 ( 0.015)   |    0.859 ( 0.364)   |
  1.00- 1.00  |         2    |    0.036 ( 0.004)   |    0.034 ( 0.002)   |    0.542 ( 0.020)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.82- 1.00  |        38    |    0.055 ( 0.036)   |    0.050 ( 0.024)   |    1.078 ( 0.791)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
UB fit with 21 obs out of 38 (total:38,skipped:0) (55.26%)
   UB - matrix:
      -0.001087    0.000036   -0.002281   (  0.000012    0.000011    0.000013 )
       0.001764   -0.002324   -0.000368   (  0.000022    0.000020    0.000024 )
      -0.003139   -0.001905   -0.000101   (  0.000019    0.000018    0.000021 )
   M - matrix:
       0.000014    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000005   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.95(4)   8.51(6) 11.26(7)       
      95.9(6)  103.3(6)  97.7(5)  
      V = 636(7) 
OTKP changes: 21 1 1 1 
OTKP changes: 21 1 1 1 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 4.250,257 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=679.844)
HKL list info: 2132 refl (0 shortened)
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 21 obs out of 38 (total:38,skipped:0) (55.26%)
PROFFITFMHKL INFO: hkl list is updated with average 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=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_208.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.rpb
12 of 64 peaks identified as outliers and rejected
52 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
52 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
52 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.89- 2.61  |         5    |    0.037 ( 0.002)   |    0.040 ( 0.005)   |    1.448 ( 0.993)   |
  2.61- 2.13  |         5    |    0.039 ( 0.003)   |    0.044 ( 0.011)   |    1.685 ( 0.743)   |
  2.09- 1.80  |         5    |    0.040 ( 0.013)   |    0.033 ( 0.017)   |    0.527 ( 0.199)   |
  1.79- 1.55  |         5    |    0.040 ( 0.005)   |    0.038 ( 0.009)   |    1.035 ( 0.937)   |
  1.52- 1.41  |         5    |    0.044 ( 0.015)   |    0.040 ( 0.010)   |    0.741 ( 0.298)   |
  1.37- 1.35  |         5    |    0.045 ( 0.016)   |    0.039 ( 0.006)   |    0.624 ( 0.114)   |
  1.35- 1.28  |         5    |    0.040 ( 0.013)   |    0.035 ( 0.003)   |    0.634 ( 0.112)   |
  1.28- 1.24  |         5    |    0.042 ( 0.010)   |    0.035 ( 0.005)   |    0.830 ( 0.185)   |
  1.23- 1.15  |         5    |    0.039 ( 0.008)   |    0.035 ( 0.004)   |    0.712 ( 0.163)   |
  1.14- 0.93  |         7    |    0.035 ( 0.004)   |    0.039 ( 0.011)   |    0.781 ( 0.331)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.89- 0.93  |        52    |    0.040 ( 0.010)   |    0.038 ( 0.010)   |    0.897 ( 0.627)   |

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- 0.5  |         5    |    0.037 ( 0.002)   |    0.044 ( 0.010)   |    1.907 ( 1.043)   |
  0.5- 0.7  |         5    |    0.038 ( 0.003)   |    0.039 ( 0.006)   |    1.226 ( 0.497)   |
  0.7- 0.8  |         5    |    0.042 ( 0.012)   |    0.034 ( 0.017)   |    0.610 ( 0.241)   |
  0.8- 0.9  |         5    |    0.038 ( 0.007)   |    0.037 ( 0.009)   |    0.951 ( 0.964)   |
  1.0- 1.0  |         5    |    0.044 ( 0.015)   |    0.040 ( 0.010)   |    0.741 ( 0.298)   |
  1.0- 1.1  |         5    |    0.046 ( 0.015)   |    0.038 ( 0.006)   |    0.657 ( 0.144)   |
  1.1- 1.1  |         5    |    0.040 ( 0.014)   |    0.035 ( 0.003)   |    0.602 ( 0.059)   |
  1.1- 1.2  |         5    |    0.042 ( 0.010)   |    0.035 ( 0.005)   |    0.830 ( 0.185)   |
  1.2- 1.3  |         5    |    0.039 ( 0.008)   |    0.035 ( 0.004)   |    0.712 ( 0.163)   |
  1.3- 1.5  |         7    |    0.035 ( 0.004)   |    0.039 ( 0.011)   |    0.781 ( 0.331)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.5  |        52    |    0.040 ( 0.010)   |    0.038 ( 0.010)   |    0.897 ( 0.627)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0082 b=1.00
 e2 dimension: a=-0.1248 b=1.12
 e3 dimension: a=-0.6452 b=1.50

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       571 lp-corr:         7
Maximum peak integral for reflections I/sig<=    100 - raw:      2638 lp-corr:        32
Maximum peak integral for reflections I/sig<=  10000 - raw:      2638 lp-corr:        32
PROFFITPEAK - Finished at Thu Sep 19 12:08:59 2024
PROFFITMAIN - Started at Thu Sep 19 12:08:59 2024
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
OTKP changes: 31 1 1 1 
   UB - matrix:
      -0.001099    0.000052   -0.002313   (  0.000006    0.000008    0.000006 )
       0.001799   -0.002347   -0.000369   (  0.000012    0.000014    0.000011 )
      -0.003203   -0.001938   -0.000077   (  0.000015    0.000019    0.000014 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 31 obs out of 52 (total:52,skipped:0) (59.62%)
    unit cell:
       6.80(3)   8.40(4) 11.07(3)       
      95.2(3)  102.7(4)  98.1(4)  
      V = 606(4) 

*** 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: (-60.000 - 4.250,257 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.664)
HKL list info: 2099 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
   UB - matrix:
      -0.001099    0.000052   -0.002313   (  0.000006    0.000008    0.000006 )
       0.001799   -0.002347   -0.000369   (  0.000012    0.000014    0.000011 )
      -0.003203   -0.001938   -0.000077   (  0.000015    0.000019    0.000014 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 31 obs out of 52 (total:52,skipped:0) (59.62%)
    unit cell:
       6.80(3)   8.40(4) 11.07(3)       
      95.2(3)  102.7(4)  98.1(4)  
      V = 606(4) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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=257, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=257, width=0.250
  - Required frames: #=50, start=251, end=300,
  - Adjusted required frames (end): #=50, start=208, end=257,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_208.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_208.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 26 reflections under beam stop or inside a detector rejection region
 75 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   UB - matrix:
       0.003834    0.000503    0.000554   (  0.000012    0.000015    0.000011 )
       0.000000    0.003002    0.000205   (  0.000015    0.000018    0.000014 )
       0.000000   -0.000000    0.002268   (  0.000006    0.000007    0.000005 )
   M - matrix:
       0.000015    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000009    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000005   (  0.000000    0.000000    0.000000 )
UB fit with 31 obs out of 52 (total:52,skipped:0) (59.62%)
    unit cell:
       6.80(2)   8.40(5) 11.07(3)       
      95.2(4)  102.7(3)  98.1(4)  
      V = 606(4) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Discarded reflections of currently worked up meta piece:
 26 reflections under beam stop or inside a detector rejection region
 75 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_1.rrpprof
1696 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:09:01 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto
Laue class: 1bar - 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: (-60.000 - 4.250,257 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.664)
33 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1242.0000 max=3090.0000
PROFFIT INFO: signal sum lp corr: min=-2.8764 max=33.3856
PROFFIT INFO: background sum: min=180.0000 max=30702.0000
PROFFIT INFO: background sum sig2: min=180.0000 max=27423.0000
PROFFIT INFO: num of signal pixels: min=59 max=378
PROFFIT INFO: Inet: min=-2291.8752 max=33385.5820
PROFFIT INFO: sig(Inet): min=70.8089 max=1016.8636
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=41.01
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      807    1266    1509    1588    1616    1642    1656    1661    1663    1663    1663
Percent     48.5    76.1    90.7    95.5    97.2    98.7    99.6    99.9   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1696    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         1696    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     33386-      1050           166          3125.58           4.80      45.18
      1047-       614           166           797.45           1.48       0.00
       614-       367           166           487.32           0.97       0.00
       367-       187           166           270.59           0.60       0.00
       186-        25           166           102.53           0.22       0.00
        24-      -136           166           -53.85          -0.13       0.00
      -136-      -317           166          -227.20          -0.52       0.00
      -317-      -507           166          -406.52          -0.87       0.00
      -508-      -779           166          -629.50          -1.31       0.00
      -782-     -2292           169         -1095.24          -2.01       0.00
------------------------------------------------------------------------------------
     33386-     -2292          1663           234.71           0.32       4.51
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      8.25-      1.69           166           600.21           0.76        9.64
      1.69-      1.37           166           666.01           0.95        6.63
      1.37-      1.20           166           633.63           0.91       12.65
      1.20-      1.09           166           306.36           0.48        4.82
      1.09-      1.01           166            30.98           0.11        4.82
      1.01-      0.95           166            18.05          -0.03        1.81
      0.95-      0.91           166           -12.32          -0.05        1.20
      0.91-      0.87           166           -37.31          -0.10        0.60
      0.87-      0.83           166            25.57           0.01        0.00
      0.83-      0.80           169           118.05           0.16        2.96
------------------------------------------------------------------------------------
      8.25-      0.80          1663           234.71           0.32        4.51
 
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_7297\plots_red\exp_7297_auto_absscale.dat
Started at Thu Sep 19 12:09:01 2024
Sorting 1663 observations
11 unique observations with >     7.00 F2/sig(F2)
1663 observations in 1 runs
Run #  start #  end #  total #
    1       2     254     253
Total number of frames 253
Maximum number of 11 frame scales suggested for reliable scaling
Glued frame scales: 23 frame = 1 scale
1663 observations in 1 runs
Run #  start #  end #  total #
    1       0      11      12
Total number of frames 12
23 observations >     7.00 F2/sig(F2)
23 observations in 1 runs
Run #  start #  end #  total #
    1       0      10      11
Total number of frames 11
Frame #6 of 11 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 23 removed 7 = 16, unique = 8)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-2291.8752 max=33385.5820
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=70.8089 max=1016.8636

******************************************************************************
*                 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_7297\exp_7297_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:3/255
1663 reflections read from tmp file
81 reflections are rejected (0 as outliers, 81 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0    791

Initial Chi^2=   1.54785
Cycle 1, Chi^2=   0.99559
Current error model SIG(F2)^2 =   1.53*(I_RAW + I_BACK)+(0.15689*<F2>)^2
Cycle 2, Chi^2=   0.99990
Current error model SIG(F2)^2 =   1.52*(I_RAW + I_BACK)+(0.16966*<F2>)^2
Cycle 3, Chi^2=   0.99998
Current error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.17276*<F2>)^2
Cycle 4, Chi^2=   1.00000
Current error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.17338*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.17338*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     33386-      1050           166          3125.58           2.64      26.51
      1047-       614           166           797.45           1.19       0.00
       614-       367           166           487.32           0.79       0.00
       367-       187           166           270.59           0.49       0.00
       186-        25           166           102.53           0.17       0.00
        24-      -136           166           -53.85          -0.10       0.00
      -136-      -317           166          -227.20          -0.41       0.00
      -317-      -507           166          -406.52          -0.67       0.00
      -508-      -779           166          -629.50          -1.00       0.00
      -782-     -2292           169         -1095.24          -1.48       0.00
------------------------------------------------------------------------------------
     33386-     -2292          1663           234.71           0.16       2.65
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      8.25-      1.69           166           600.21           0.22        4.82
      1.69-      1.37           166           666.01           0.33        5.42
      1.37-      1.20           166           633.63           0.49        9.64
      1.20-      1.09           166           306.36           0.37        3.01
      1.09-      1.01           166            30.98           0.05        2.41
      1.01-      0.95           166            18.05          -0.00        0.60
      0.95-      0.91           166           -12.32          -0.01        0.00
      0.91-      0.87           166           -37.31          -0.06        0.00
      0.87-      0.83           166            25.57           0.04        0.00
      0.83-      0.80           169           118.05           0.15        0.59
------------------------------------------------------------------------------------
      8.25-      0.80          1663           234.71           0.16        2.65
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      8.25-      1.69           166           600.21           0.22        4.82
      8.25-      1.37           332           633.11           0.28        5.12
      8.25-      1.20           498           633.28           0.35        6.63
      8.25-      1.09           664           551.55           0.35        5.72
      8.25-      1.01           830           447.44           0.29        5.06
      8.25-      0.95           996           375.87           0.24        4.32
      8.25-      0.91          1162           320.42           0.21        3.70
      8.25-      0.87          1328           275.70           0.17        3.24
      8.25-      0.83          1494           247.91           0.16        2.88
      8.25-      0.80          1663           234.71           0.16        2.65
------------------------------------------------------------------------------------
      8.25-      0.80          1663           234.71           0.16        2.65
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:33385.582,used system gain:1.0)!

Without outlier rejection...
Rint      0.626; Rsigma      0.949:  data 1663  -> merged 872
With outlier rejection (microED)...
Rint      0.527; Rsigma      0.949:  data 1663  -> merged 872
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.805, 8.395, 11.068), (alpha, beta, gamma) = (95.168, 102.734, 98.087)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800080, 8.246360


completeness table (Laue group: P1, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  11.07 -    1.70       84      249     1.90    33.73      160
   1.70 -    1.37       91      249     1.95    36.55      177
   1.36 -    1.19       88      249     1.88    35.34      165
   1.19 -    1.08       89      249     1.94    35.74      173
   1.08 -    1.00       91      249     1.90    36.55      173
   1.00 -    0.95       90      249     1.89    36.14      170
   0.95 -    0.90       92      249     1.87    36.95      172
   0.90 -    0.86       83      249     1.92    33.33      159
   0.86 -    0.83       75      249     1.93    30.12      145
   0.83 -    0.80       82      257     1.89    31.91      155
 ---------------------------------------------------------------
  11.07 -    0.80      865     2498     1.91    34.63     1649
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:09:01 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: 

   6.804905   8.395438  11.067766  95.1676 102.7342  98.0870 

    1649 Reflections read from file exp_7297_auto.hkl

     165 Reflections used for space-group determination (up to diffraction limit of 1.69A); mean (I/sigma) =    0.77


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


N (total) =           0     83     82     83     87    124    106    113    165


N (int>3sigma) =      0      3      7     10     11     10      7     14     16


Mean intensity =    0.0    2.9   91.8  111.4   55.4   68.6   37.5   61.4   60.6


Mean int/sigma =    0.0    0.1    1.1    1.4    0.8    0.9    0.5    0.9    0.8

Lattice type: A chosen          Volume:       605.80

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.638    6.805    7.241   85.01   74.30   74.17 

Niggli form:     a.a =    44.060      b.b =    46.307      c.c =    52.429
                 b.c =     4.282      a.c =    13.003      a.b =    12.319 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.295 [    40] Vol =    302.9
Cell:    6.638   6.805   7.241   85.01   74.30   74.17    Volume:       302.90
Matrix: 0.0000  0.5000  0.5000 -1.0000  0.0000  0.0000  0.0000 -0.5000  0.5000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     46     39     41     41     63     56     52    165


N (int>3sigma) =      0      4      5      7      7      8      8     11     16


Mean intensity =    0.0   89.8  119.4  186.4  201.7  130.4   27.9  109.7   60.6


Mean int/sigma =    0.0    1.1    1.4    2.2    2.5    1.6    0.3    1.5    0.8


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.657 [expected .968 centrosym and .736 non-centrosym]

 Systematic absences not required for triclinic


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

             P1 1 1     1     A     Y     Y     Y     Y     2112     239    0.000        0
            P-1 1 1     2     C     N     N     N     N    47868    2604    0.295       40

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=0.77 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=8.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7297_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   6.637781   6.804905   7.240806  85.0141  74.3035  74.1730
ZERR    8.00   0.000692   0.022477   0.049016   0.0247   0.2031   0.5671
LATT -1
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 8.00 8.00 8.00 8.00 8.00
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_7297\exp_7297_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.6378 6.8049 7.2408 85.0141 74.3035 74.1730
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 837,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 248
Resolution range: ( 5.218 - 0.800)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

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_7297\exp_7297_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: P-1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     33216-      755      167      167        89       1.9        2845.53       2.26    0.195    0.195    0.278
       755-      458      166      166        87       1.9         585.51       0.86    0.669    0.669    1.096
       458-      275      167      167        87       1.9         350.63       0.57    0.775    0.775    1.446
       275-      135      170      170        87       2.0         202.16       0.31    0.878    0.878    2.470
       135-       11      164      164        87       1.9          70.31       0.14    0.989    0.989    7.892
        11-      -96      167      167        87       1.9         -42.43      -0.07    0.992    0.992    0.000
       -96-     -207      166      166        87       1.9        -155.27      -0.25    0.967    0.967    0.000
      -207-     -361      169      169        87       1.9        -278.39      -0.47    0.805    0.805    0.000
      -361-     -564      167      167        87       1.9        -453.78      -0.71    0.670    0.670    0.000
      -564-    -1772      160      160        87       1.8        -817.72      -1.11    0.417    0.417    0.000
-----------------------------------------------------------------------------------------------------------------
     33216-    -1772     1663     1663       872       1.9         234.71       0.16    0.527    0.527    2.242
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  8.25- 1.70      160      160       84                1.9         631.65      0.24     0.367    0.367    0.949    0.921
  1.70- 1.36      177      177       91                1.9         619.01      0.31     0.381    0.381    0.943    0.964
  1.36- 1.19      165      165       88                1.9         641.30      0.49     0.376    0.376    0.924    0.882
  1.19- 1.08      173      173       89                1.9         285.92      0.35     0.666    0.666    2.508    0.209
  1.08- 1.00      173      173       91                1.9          -1.45     -0.00     0.602    0.602    0.000    0.400
  1.00- 0.95      170      170       90                1.9          34.97      0.02     0.678    0.678    9.442    0.141
  0.95- 0.90      176      176       94                1.9          -8.22     -0.00     0.787    0.787    0.000   -0.180
  0.90- 0.86      161      161       84                1.9         -13.82     -0.01     0.739    0.739    0.000   -0.030
  0.86- 0.83      149      149       77                1.9          68.83      0.07     0.533    0.533    4.631    0.526
  0.83- 0.80      159      159       84                1.9          76.36      0.12     0.728    0.728   10.507   -0.193
--------------------------------------------------------------------------------------------------------------------------
  8.25- 0.80     1663     1663      872                1.9         234.71      0.16     0.527    0.527    2.242    0.856
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  8.25- 1.70      160      249       84    33.7        1.9         631.65      0.36     0.367    0.367    0.949    0.921
  1.70- 1.36      177      249       91    36.5        1.9         619.01      0.43     0.381    0.381    0.943    0.964
  1.36- 1.19      165      249       88    35.3        1.9         641.30      0.68     0.376    0.376    0.924    0.882
  1.19- 1.08      173      249       89    35.7        1.9         285.92      0.47     0.666    0.666    2.508    0.209
  1.08- 1.00      173      249       91    36.5        1.9          -1.45     -0.00     0.602    0.602    0.000    0.400
  1.00- 0.95      170      249       90    36.1        1.9          34.97      0.04     0.678    0.678    9.442    0.141
  0.95- 0.90      176      249       94    37.8        1.9          -8.22     -0.01     0.787    0.787    0.000   -0.180
  0.90- 0.86      161      249       84    33.7        1.9         -13.82     -0.04     0.739    0.739    0.000   -0.030
  0.86- 0.83      149      249       77    30.9        1.9          68.83      0.10     0.533    0.533    4.631    0.526
  0.83- 0.80      159      257       84    32.7        1.9          76.36      0.16     0.728    0.728   10.507   -0.193
--------------------------------------------------------------------------------------------------------------------------
  8.25- 0.80     1663     2498      872    34.9        1.9         234.71      0.22     0.527    0.527    2.242    0.856
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              0.0   0.5   0.5  -1.0   0.0   0.0   0.0  -0.5   0.5
RRPPROF to HKL transformation matrix:    0.0   0.5   0.5  -1.0   0.0   0.0   0.0  -0.5   0.5
   No constraint
   UB - matrix:
      -0.002258    0.001099   -0.002373   (  0.000015    0.000013    0.000026 )
      -0.002714   -0.001837    0.002032   (  0.000026    0.000023    0.000043 )
      -0.002001    0.003175    0.001867   (  0.000007    0.000006    0.000012 )
   M - matrix:
       0.000016   -0.000004   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000015   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000004   -0.000000    0.000013   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002258    0.001099   -0.002373   (  0.000015    0.000013    0.000026 )
      -0.002714   -0.001837    0.002032   (  0.000026    0.000023    0.000043 )
      -0.002001    0.003175    0.001867   (  0.000007    0.000006    0.000012 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       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:
       6.65(4)  6.80(3)  7.19(5)       
      84.2(4)  73.8(6)  74.6(5)  
      V = 301(3) 
Point group changed...
Laue class: 1bar - Friedel mate is different
Point group: 1
Lattice type: P-lattice 

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 8.00
***************************************************************************************

Run 1 Omega scan: (-60.000 - 4.250,257 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.664)
13 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-1242.0000 max=3090.0000
PROFFIT INFO: signal sum lp corr: min=-2.8764 max=33.3856
PROFFIT INFO: background sum: min=180.0000 max=30702.0000
PROFFIT INFO: background sum sig2: min=180.0000 max=27423.0000
PROFFIT INFO: num of signal pixels: min=59 max=378
PROFFIT INFO: Inet: min=-2291.8752 max=23652.1074
PROFFIT INFO: sig(Inet): min=142.7223 max=1016.8636
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=27.27
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1205    1895    2250    2366    2416    2452    2473    2482    2484    2484    2484
Percent     48.5    76.3    90.6    95.2    97.3    98.7    99.6    99.9   100.0   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1696    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         1696    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     23652-      1108            82          3091.75           4.66      51.22
      1092-       631            82           817.60           1.52       1.22
       619-       361            82           487.45           0.97       0.00
       360-       193            82           277.40           0.62       0.00
       190-        25            82            96.45           0.20       0.00
        24-      -148            82           -55.68          -0.12       0.00
      -148-      -317            82          -234.12          -0.52       0.00
      -317-      -514            82          -414.49          -0.90       0.00
      -517-      -821            82          -666.75          -1.40       0.00
      -828-     -2292            83         -1148.29          -2.07       0.00
------------------------------------------------------------------------------------
     23652-     -2292           821           223.46           0.29       5.24
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.19-      1.71            82          1190.57           1.49       15.85
      1.69-      1.38            82            62.11           0.08        2.44
      1.38-      1.20            82           475.00           0.57       10.98
      1.20-      1.09            82           272.55           0.49        6.10
      1.09-      1.02            82            -6.37           0.11        4.88
      1.02-      0.95            82           -12.59          -0.11        3.66
      0.95-      0.91            82            28.35           0.05        2.44
      0.91-      0.87            82           -18.76          -0.09        0.00
      0.87-      0.83            82           146.39           0.22        2.44
      0.83-      0.80            83            98.86           0.13        3.61
------------------------------------------------------------------------------------
      5.19-      0.80           821           223.46           0.29        5.24
 
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_7297\plots_red\exp_7297_auto_absscale.dat
Started at Thu Sep 19 12:09:02 2024
Sorting 821 observations
4 unique observations with >     7.00 F2/sig(F2)
821 observations in 1 runs
Run #  start #  end #  total #
    1       2     254     253
Total number of frames 253
Maximum number of 4 frame scales suggested for reliable scaling
Glued frame scales: 64 frame = 1 scale
821 observations in 1 runs
Run #  start #  end #  total #
    1       0       3       4
Total number of frames 4
11 observations >     7.00 F2/sig(F2)
11 observations in 1 runs
Run #  start #  end #  total #
    1       0       3       4
Total number of frames 4
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 11 removed 3 = 8, unique = 4)
Not enough coverage in data - scaling will not be applied
! SCALE3 WARNING: ABSPACK failed due to insufficient data coverage
PROFFIT INFO: Inet (after scale3 abspack): min=-2291.8752 max=23652.1074
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=142.7223 max=1016.8636

******************************************************************************
*                 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_7297\exp_7297_auto.tmp
Laue: 0, Friedel: 0
Min/max for: run:1/1 frame:3/255
821 reflections read from tmp file
821 reflections are rejected (0 as outliers, 821 as groups of 1 refl)
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     23652-      1108            82          3091.75           4.66      51.22
      1092-       631            82           817.60           1.52       1.22
       619-       361            82           487.45           0.97       0.00
       360-       193            82           277.40           0.62       0.00
       190-        25            82            96.45           0.20       0.00
        24-      -148            82           -55.68          -0.12       0.00
      -148-      -317            82          -234.12          -0.52       0.00
      -317-      -514            82          -414.49          -0.90       0.00
      -517-      -821            82          -666.75          -1.40       0.00
      -828-     -2292            83         -1148.29          -2.07       0.00
------------------------------------------------------------------------------------
     23652-     -2292           821           223.46           0.29       5.24
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.19-      1.71            82          1190.57           1.49       15.85
      1.69-      1.38            82            62.11           0.08        2.44
      1.38-      1.20            82           475.00           0.57       10.98
      1.20-      1.09            82           272.55           0.49        6.10
      1.09-      1.02            82            -6.37           0.11        4.88
      1.02-      0.95            82           -12.59          -0.11        3.66
      0.95-      0.91            82            28.35           0.05        2.44
      0.91-      0.87            82           -18.76          -0.09        0.00
      0.87-      0.83            82           146.39           0.22        2.44
      0.83-      0.80            83            98.86           0.13        3.61
------------------------------------------------------------------------------------
      5.19-      0.80           821           223.46           0.29        5.24
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.19-      1.71            82          1190.57           1.49       15.85
      5.19-      1.38           164           626.34           0.78        9.15
      5.19-      1.20           246           575.89           0.71        9.76
      5.19-      1.09           328           500.06           0.66        8.84
      5.19-      1.02           410           398.77           0.55        8.05
      5.19-      0.95           492           330.21           0.44        7.32
      5.19-      0.91           574           287.09           0.38        6.62
      5.19-      0.87           656           248.86           0.32        5.79
      5.19-      0.83           738           237.47           0.31        5.42
      5.19-      0.80           821           223.46           0.29        5.24
------------------------------------------------------------------------------------
      5.19-      0.80           821           223.46           0.29        5.24
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:23652.107,used system gain:1.0)!

Without outlier rejection...
Rint      0.000; Rsigma      0.721:  data 821  -> merged 821
With outlier rejection (microED)...
Rint      0.000; Rsigma      0.721:  data 821  -> merged 821
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.649, 6.801, 7.185), (alpha, beta, gamma) = (84.162, 73.759, 74.631)
wavelength: 0.025100
dmin, dmax value (Ang): 0.803396, 5.185001


completeness table (Laue group: P1, Friedel couples are not equivalent)

   range              data     theory  redun    '%'       total
  11.07 -    1.72       81      246     1.00    32.93       81
   1.71 -    1.36       87      246     1.00    35.37       87
   1.36 -    1.20       86      246     1.00    34.96       86
   1.19 -    1.09       79      246     1.00    32.11       79
   1.09 -    1.01       86      246     1.00    34.96       86
   1.01 -    0.95       83      246     1.00    33.74       83
   0.94 -    0.90       98      246     1.00    39.84       98
   0.90 -    0.86       75      246     1.00    30.49       75
   0.86 -    0.83       69      246     1.00    28.05       69
   0.83 -    0.80       77      248     1.00    31.05       77
 ---------------------------------------------------------------
  11.07 -    0.80      821     2462     1.00    33.35      821

Completeness
direct cell (a, b, c) = (6.649, 6.801, 7.185), (alpha, beta, gamma) = (84.162, 73.759, 74.631)
wavelength: 0.025100
dmin, dmax value (Ang): 0.803396, 5.185001


completeness table (Laue group: P1, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  11.07 -    1.72       41      123     1.98    33.33       81
   1.71 -    1.36       45      123     1.93    36.59       87
   1.36 -    1.20       47      123     1.83    38.21       86
   1.19 -    1.09       41      123     1.93    33.33       79
   1.09 -    1.01       45      123     1.91    36.59       86
   1.01 -    0.95       43      123     1.93    34.96       83
   0.94 -    0.90       51      123     1.92    41.46       98
   0.90 -    0.86       40      123     1.88    32.52       75
   0.86 -    0.83       37      123     1.86    30.08       69
   0.83 -    0.80       40      124     1.93    32.26       77
 ---------------------------------------------------------------
  11.07 -    0.80      430     1231     1.91    34.93      821
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:09:01 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: 

   6.804905   8.395438  11.067766  95.1676 102.7342  98.0870 

    1649 Reflections read from file exp_7297_auto.hkl

     165 Reflections used for space-group determination (up to diffraction limit of 1.69A); mean (I/sigma) =    0.77


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


N (total) =           0     83     82     83     87    124    106    113    165


N (int>3sigma) =      0      3      7     10     11     10      7     14     16


Mean intensity =    0.0    2.9   91.8  111.4   55.4   68.6   37.5   61.4   60.6


Mean int/sigma =    0.0    0.1    1.1    1.4    0.8    0.9    0.5    0.9    0.8

Lattice type: A chosen          Volume:       605.80

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       6.638    6.805    7.241   85.01   74.30   74.17 

Niggli form:     a.a =    44.060      b.b =    46.307      c.c =    52.429
                 b.c =     4.282      a.c =    13.003      a.b =    12.319 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.295 [    40] Vol =    302.9
Cell:    6.638   6.805   7.241   85.01   74.30   74.17    Volume:       302.90
Matrix: 0.0000  0.5000  0.5000 -1.0000  0.0000  0.0000  0.0000 -0.5000  0.5000

Option [31] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     46     39     41     41     63     56     52    165


N (int>3sigma) =      0      4      5      7      7      8      8     11     16


Mean intensity =    0.0   89.8  119.4  186.4  201.7  130.4   27.9  109.7   60.6


Mean int/sigma =    0.0    1.1    1.4    2.2    2.5    1.6    0.3    1.5    0.8


Crystal system TRICLINIC and Lattice type P selected

Mean |E*E-1| = 0.657 [expected .968 centrosym and .736 non-centrosym]

 Systematic absences not required for triclinic


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

             P1 1 1     1     A     Y     Y     Y     Y     2112     239    0.000        0
            P-1 1 1     2     C     N     N     N     N    47868    2604    0.295       40

 P1		 1		 Triclinic

  (1)  x, y, z                          
   
WARNING! Due to mean I/sig=0.77 < 2 space group determination can be inaccurate.
It is highly recommended to recheck the results using interactive GRAL!
   
Chemical formula: Al C H N O; Z=8.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7297_auto in P1 
REM P1 (#1 in standard setting)
CELL 0.02510   6.637781   6.804905   7.240806  85.0141  74.3035  74.1730
ZERR    8.00   0.000692   0.022477   0.049016   0.0247   0.2031   0.5671
LATT -1
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 8.00 8.00 8.00 8.00 8.00
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_7297\exp_7297_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.6487 6.8014 7.1854 84.1620 73.7586 74.6307
gral flags: iistransformed=1; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 821,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 247
Resolution range: ( 5.218 - 0.801)
number of symmetry operations: 1
number of primitive operations: 1
space group: 1 P1
lattice type: P, laue group: 1
point group name: PG1
symmetry 1  X,  Y,  Z

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_7297\exp_7297_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: P1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     23652-     1092       83       83        83       1.0        3067.66       4.65    0.000    0.000    0.000
      1092-      619       82       82        82       1.0         811.83       1.49    0.000    0.000    0.000
       619-      360       82       82        82       1.0         484.29       0.96    0.000    0.000    0.000
       360-      190       82       82        82       1.0         275.33       0.61    0.000    0.000    0.000
       190-       24       82       82        82       1.0          94.42       0.20    0.000    0.000    0.000
        24-     -148       82       82        82       1.0         -57.78      -0.13    0.000    0.000    0.000
      -148-     -317       82       82        82       1.0        -236.17      -0.52    0.000    0.000    0.000
      -317-     -517       82       82        82       1.0        -416.93      -0.91    0.000    0.000    0.000
      -517-     -828       82       82        82       1.0        -670.54      -1.40    0.000    0.000    0.000
      -828-    -2292       82       82        82       1.0       -1152.19      -2.07    0.000    0.000    0.000
-----------------------------------------------------------------------------------------------------------------
     23652-    -2292      821      821       821       1.0         223.46       0.29    0.000    0.000    0.000
 

Statistics vs resolution - point group symmetry: P1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.19- 1.72       81       81       81                1.0        1207.78      1.51     0.000    0.000    0.000    0.000
  1.72- 1.36       87       87       87                1.0          96.51      0.13     0.000    0.000    0.000    0.000
  1.36- 1.20       81       81       81                1.0         456.72      0.54     0.000    0.000    0.000    0.000
  1.20- 1.09       78       78       78                1.0         277.72      0.50     0.000    0.000    0.000    0.000
  1.09- 1.01       89       89       89                1.0         -13.34      0.08     0.000    0.000    0.000    0.000
  1.01- 0.95       74       74       74                1.0         -21.38     -0.12     0.000    0.000    0.000    0.000
  0.95- 0.91       96       96       96                1.0          43.18      0.08     0.000    0.000    0.000    0.000
  0.91- 0.87       80       80       80                1.0         -39.70     -0.14     0.000    0.000    0.000    0.000
  0.87- 0.83       69       69       69                1.0          73.95      0.12     0.000    0.000    0.000    0.000
  0.83- 0.80       86       86       86                1.0         177.62      0.24     0.000    0.000    0.000    0.000
--------------------------------------------------------------------------------------------------------------------------
  5.19- 0.80      821      821      821                1.0         223.46      0.29     0.000    0.000    0.000    0.000
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.19- 1.72       81      242       81    33.5        1.0        1207.78      1.51     0.000    0.000    0.000    0.000
  1.72- 1.36       87      242       87    36.0        1.0          96.51      0.13     0.000    0.000    0.000    0.000
  1.36- 1.20       81      242       81    33.5        1.0         456.72      0.54     0.000    0.000    0.000    0.000
  1.20- 1.09       78      242       78    32.2        1.0         277.72      0.50     0.000    0.000    0.000    0.000
  1.09- 1.01       89      242       89    36.8        1.0         -13.34      0.08     0.000    0.000    0.000    0.000
  1.01- 0.95       74      242       74    30.6        1.0         -21.38     -0.12     0.000    0.000    0.000    0.000
  0.95- 0.91       96      242       96    39.7        1.0          43.18      0.08     0.000    0.000    0.000    0.000
  0.91- 0.87       80      242       80    33.1        1.0         -39.70     -0.14     0.000    0.000    0.000    0.000
  0.87- 0.83       69      242       69    28.5        1.0          73.95      0.12     0.000    0.000    0.000    0.000
  0.83- 0.80       86      249       86    34.5        1.0         177.62      0.24     0.000    0.000    0.000    0.000
--------------------------------------------------------------------------------------------------------------------------
  5.19- 0.80      821     2427      821    33.8        1.0         223.46      0.29     0.000    0.000    0.000    0.000
 

Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): P1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.19- 1.72       81      121       41    33.9        2.0        1207.78      2.15     0.337    0.337    0.683    0.945
  1.72- 1.36       87      121       45    37.2        1.9          96.51      0.19     0.762    0.762    6.856    0.198
  1.36- 1.20       81      121       44    36.4        1.8         456.72      0.73     0.523    0.523    1.639    0.834
  1.20- 1.09       78      121       41    33.9        1.9         277.72      0.69     0.721    0.721    2.790    0.245
  1.09- 1.01       89      121       46    38.0        1.9         -13.34      0.13     0.758    0.758    0.000    0.444
  1.01- 0.95       74      121       39    32.2        1.9         -21.38     -0.14     0.793    0.793    0.000    0.174
  0.95- 0.91       96      121       50    41.3        1.9          43.18      0.13     0.950    0.950   14.795   -0.303
  0.91- 0.87       80      121       42    34.7        1.9         -39.70     -0.17     0.907    0.907    0.000   -0.174
  0.87- 0.83       69      121       37    30.6        1.9          73.95      0.18     0.777    0.777    5.678    0.338
  0.83- 0.80       86      125       45    36.0        1.9         177.62      0.38     0.761    0.761    4.264    0.322
--------------------------------------------------------------------------------------------------------------------------
  5.19- 0.80      821     1214      430    35.4        1.9         223.46      0.43     0.648    0.648    3.016    0.811
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7297/exp_7297_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 821 reflections on 257 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1676 reflections on 20 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1374 reflections on 20 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_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_7297\struct\olex2_exp_7297_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\temp\*.*)
AC6 unit cell: 6.80491 8.39544 11.06777 95.16763 102.73420 98.08699
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_7297\struct\olex2_exp_7297_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\exp_7297_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"

Process information (Thu Sep 19 12:09:30 2024)
ID: 16048; threads 61; handles 1561; mem 755108.00 (6116692.00)kB; time: 3d 0h 13m 35s

MEMORY INFO: Memory PF:12532.0, Ph:7715.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:737.5,peak PF: 966.5, WS: 360.6, 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 12:09:30 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.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_7297\exp_7297.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:09:31 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: 1690 peaks in the peak location table
1690 peak locations are merged to 506 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 506 unindexed peaks to the CrysAlis peak table (506 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:09:32 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...
359 peak differences on 292 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 1726740572!
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 47(sub) 77(all), aP(44, 0)    7.94   10.58   13.25 102.24  92.62 111.05 pr:   1005.90, r:    1005.90
UM TTTSOLUTION  2:   2 34(sub) 72(all), aP(44, 0)    6.66    7.87   10.32 111.04 106.82  90.87 pr:    479.53, r:     479.53
UM TTTSOLUTION  3:   3 37(sub) 42(all), aP(31, 0)   10.52   10.52   21.22  78.65  82.03  61.03 pr:   2011.86, r:    2011.86
UM TTTSOLUTION  4:   4 35(sub) 41(all), aP(31, 0)    2.84    4.19    6.25  84.79  83.46  75.14 pr:     71.17, r:      71.17
UM TTTSOLUTION  5:   5 47(sub) 39(all), mI(37, 2)    7.91    6.69   18.38  89.02  90.87  89.24 pr:    486.53, r:     973.07
UM TTTSOLUTION  6:   6 37(sub) 37(all), aP(31, 0)    7.96    8.60    8.72  78.54  77.31  75.47 pr:    557.22, r:     557.22
UM TTTSOLUTION  7:   7 43(sub) 37(all), aP(31, 0)    7.83   10.49   29.41  84.91  85.05  69.67 pr:   2250.70, r:    2250.70
Peak table: 359(sub) 359(all)
Best cell:    47 indexed, Niggli aP(44, 0):     7.94    10.58    13.25   102.24    92.62   111.05 prim:   1005.90, red:    1005.90
UM TTTSOLUTION  1:   8 47(sub) 77(all), aP(44, 0)    7.94   10.58   13.25 102.24  92.62 111.05 pr:   1005.90, r:    1005.90
UM TTTSOLUTION  2:   9 48(sub) 45(all), mI(41, 2)    6.58    7.86   19.29  89.51  91.13  89.50 pr:    498.51, r:     997.02
UM TTTSOLUTION  3:  10 37(sub) 42(all), aP(31, 0)   10.52   10.52   21.22  78.65  82.03  61.03 pr:   2011.86, r:    2011.86
UM TTTSOLUTION  4:  11 35(sub) 41(all), aP(31, 0)    2.84    4.19    6.25  84.79  83.46  75.14 pr:     71.17, r:      71.17
UM TTTSOLUTION  5:  12 47(sub) 39(all), mI(37, 2)    7.91    6.69   18.38  89.02  90.87  89.24 pr:    486.53, r:     973.07
UM TTTSOLUTION  6:  13 42(sub) 37(all), aP(31, 0)    7.57    8.10   11.21  72.88  80.02  83.09 pr:    644.98, r:     644.98
UM TTTSOLUTION  7:  14 43(sub) 37(all), aP(31, 0)    7.83   10.49   29.41  84.91  85.05  69.67 pr:   2250.70, r:    2250.70
Peak table: 359(sub) 359(all)
Best cell:    47 indexed, Niggli aP(44, 0):     7.94    10.58    13.25   102.24    92.62   111.05 prim:   1005.90, red:    1005.90
UM TTTSOLUTION  1:  15 47(sub) 77(all), aP(44, 0)    7.94   10.58   13.25 102.24  92.62 111.05 pr:   1005.90, r:    1005.90
UM TTTSOLUTION  2:  16 62(sub) 56(all), mI(41, 2)    6.55    7.94   19.27  89.92  94.63  89.95 pr:    499.47, r:     998.94
UM TTTSOLUTION  3:  17 47(sub) 39(all), mI(37, 2)    7.91    6.69   18.38  89.02  90.87  89.24 pr:    486.53, r:     973.07
UM TTTSOLUTION  4:  18 43(sub) 37(all), aP(31, 0)    7.83   10.49   29.41  84.91  85.05  69.67 pr:   2250.70, r:    2250.70
Peak table: 359(sub) 359(all)
Best cell:    47 indexed, Niggli aP(44, 0):     7.94    10.58    13.25   102.24    92.62   111.05 prim:   1005.90, red:    1005.90
UM TTTSOLUTION  1:  19 64(sub) 61(all), mI(39, 2)   13.01    8.00   19.88  89.35 104.66  90.46 pr:   1000.07, r:    2000.15
UM TTTSOLUTION  2:  20 51(sub) 47(all), aP(31, 0)    6.60   10.71   73.48  88.56  89.67  76.40 pr:   5046.50, r:    5046.50
Peak table: 359(sub) 359(all)
Best cell:    64 indexed, Niggli mI(39, 2):    13.01     8.00    19.88    89.35   104.66    90.46 prim:   1000.07, red:    2000.15
Peak table: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  21 43(sub) 35(all), aP(31, 0)   10.24   15.08   16.16  88.40  78.24  76.31 pr:   2372.84, r:    2372.84
UM TTTSOLUTION  2:  22 32(sub) 35(all), mC(30, 2)   15.13  169.26   10.23  90.05 103.16  89.69 pr:  12752.82, r:   25505.64
UM TTTSOLUTION  3:  23 33(sub) 30(all), aP(44, 0)   10.31   15.26   44.19  93.79  93.84 106.08 pr:   6640.96, r:    6640.96
UM TTTSOLUTION  4:  24 31(sub) 29(all), aP(44, 0)   10.34   14.86   44.18  95.85  91.16 104.12 pr:   6540.60, r:    6540.60
UM TTTSOLUTION  5:  25 31(sub) 25(all), aP(31, 0)    8.24    9.99   11.39  77.91  73.78  67.58 pr:    827.13, r:     827.13
Peak table: 359(sub) 359(all)
Best cell:    43 indexed, Niggli aP(31, 0):    10.24    15.08    16.16    88.40    78.24    76.31 prim:   2372.84, red:    2372.84
UM TTTSOLUTION  1:  26 65(sub) 59(all), aP(31, 0)   10.32   10.71   14.62  72.56  76.83  82.93 pr:   1498.38, r:    1498.38
Peak table: 359(sub) 359(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.32    10.71    14.62    72.56    76.83    82.93 prim:   1498.38, red:    1498.38
UM TTTSOLUTION  1:  27 65(sub) 59(all), aP(31, 0)   10.32   10.71   14.62  72.56  76.83  82.93 pr:   1498.38, r:    1498.38
Peak table: 359(sub) 359(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.32    10.71    14.62    72.56    76.83    82.93 prim:   1498.38, red:    1498.38
UM TTTSOLUTION  1:  28 65(sub) 59(all), aP(31, 0)   10.32   10.71   14.62  72.56  76.83  82.93 pr:   1498.38, r:    1498.38
Peak table: 359(sub) 359(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.32    10.71    14.62    72.56    76.83    82.93 prim:   1498.38, red:    1498.38
UM TTTSOLUTION  1:  29 65(sub) 59(all), aP(31, 0)   10.32   10.71   14.62  72.56  76.83  82.93 pr:   1498.38, r:    1498.38
Peak table: 359(sub) 359(all)
Best cell:    65 indexed, Niggli aP(31, 0):    10.32    10.71    14.62    72.56    76.83    82.93 prim:   1498.38, red:    1498.38
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
Peak table: 359(sub) 359(all)
UM TTT INFO: No solution found from initial t-vectors: increasing number of t-vectors (iokcomputedirax)!
UM TTTSOLUTION  1:  30 41(sub) 47(all), aP(31, 0)    3.84    6.62    7.34  74.67  83.17  73.87 pr:    172.66, r:     172.66
UM TTTSOLUTION  2:  31 46(sub) 42(all), aP(31, 0)    6.65    7.61   21.07  89.00  86.67  89.37 pr:   1064.71, r:    1064.71
Peak table: 359(sub) 359(all)
Best cell:    41 indexed, Niggli aP(31, 0):     3.84     6.62     7.34    74.67    83.17    73.87 prim:    172.66, red:     172.66
UM TTTSOLUTION  1:  32 76(sub) 93(all), aP(44, 0)    6.63    7.93   10.81 110.01 103.99  90.37 pr:    515.32, r:     515.32
UM TTTSOLUTION  2:  33 62(sub) 59(all), aP(31, 0)    7.08    8.09   11.14  75.81  77.69  85.24 pr:    604.35, r:     604.35
Peak table: 359(sub) 359(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.63     7.93    10.81   110.01   103.99    90.37 prim:    515.32, red:     515.32
UM TTTSOLUTION  1:  34 76(sub) 93(all), aP(44, 0)    6.63    7.93   10.81 110.01 103.99  90.37 pr:    515.32, r:     515.32
UM TTTSOLUTION  2:  35 62(sub) 59(all), aP(31, 0)    7.08    8.09   11.14  75.81  77.69  85.24 pr:    604.35, r:     604.35
Peak table: 359(sub) 359(all)
Best cell:    76 indexed, Niggli aP(44, 0):     6.63     7.93    10.81   110.01   103.99    90.37 prim:    515.32, red:     515.32
UM TTTSOLUTION  1:  36 62(sub) 59(all), aP(31, 0)    7.08    8.09   11.14  75.81  77.69  85.24 pr:    604.35, r:     604.35
Peak table: 359(sub) 359(all)
Best cell:    62 indexed, Niggli aP(31, 0):     7.08     8.09    11.14    75.81    77.69    85.24 prim:    604.35, red:     604.35
UM TTTSOLUTION  1:  37 62(sub) 59(all), aP(31, 0)    7.08    8.09   11.14  75.81  77.69  85.24 pr:    604.35, r:     604.35
Peak table: 359(sub) 359(all)
Best cell:    62 indexed, Niggli aP(31, 0):     7.08     8.09    11.14    75.81    77.69    85.24 prim:    604.35, red:     604.35
UM TTTSOLUTION  1:  38 62(sub) 59(all), aP(31, 0)    7.08    8.09   11.14  75.81  77.69  85.24 pr:    604.35, r:     604.35
Peak table: 359(sub) 359(all)
Best cell:    62 indexed, Niggli aP(31, 0):     7.08     8.09    11.14    75.81    77.69    85.24 prim:    604.35, red:     604.35
UM TTTSOLUTION  1:  39 62(sub) 59(all), aP(31, 0)    7.08    8.09   11.14  75.81  77.69  85.24 pr:    604.35, r:     604.35
Peak table: 359(sub) 359(all)
Best cell:    62 indexed, Niggli aP(31, 0):     7.08     8.09    11.14    75.81    77.69    85.24 prim:    604.35, red:     604.35
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  40 65(sub) 69(all), aP(44, 0)    6.60    7.89   11.24 106.47 104.47  90.60 pr:    541.23, r:     541.23
UM TTTSOLUTION  2:  41 62(sub) 59(all), aP(31, 0)    7.08    8.09   11.14  75.81  77.69  85.24 pr:    604.35, r:     604.35
Peak table: 359(sub) 359(all)
Best cell:    65 indexed, Niggli aP(44, 0):     6.60     7.89    11.24   106.47   104.47    90.60 prim:    541.23, red:     541.23
UM TTTSOLUTION  1:  42 75(sub) 82(all), aP(31, 0)    6.59   10.68   15.36  72.88  80.11  74.94 pr:    991.87, r:     991.87
Peak table: 359(sub) 359(all)
Best cell:    75 indexed, Niggli aP(31, 0):     6.59    10.68    15.36    72.88    80.11    74.94 prim:    991.87, red:     991.87
UM TTTSOLUTION  1:  43 75(sub) 82(all), aP(31, 0)    6.59   10.68   15.36  72.88  80.11  74.94 pr:    991.87, r:     991.87
Peak table: 359(sub) 359(all)
Best cell:    75 indexed, Niggli aP(31, 0):     6.59    10.68    15.36    72.88    80.11    74.94 prim:    991.87, red:     991.87
UM TTTSOLUTION  1:  44 75(sub) 82(all), aP(31, 0)    6.59   10.68   15.36  72.88  80.11  74.94 pr:    991.87, r:     991.87
Peak table: 359(sub) 359(all)
Best cell:    75 indexed, Niggli aP(31, 0):     6.59    10.68    15.36    72.88    80.11    74.94 prim:    991.87, red:     991.87
UM TTTSOLUTION  1:  45 73(sub) 72(all), aP(31, 0)   10.30   11.21   13.87  74.90  78.18  87.56 pr:   1514.70, r:    1514.70
Peak table: 359(sub) 359(all)
Best cell:    73 indexed, Niggli aP(31, 0):    10.30    11.21    13.87    74.90    78.18    87.56 prim:   1514.70, red:    1514.70
UM TTTSOLUTION  1:  46 73(sub) 72(all), aP(31, 0)   10.30   11.21   13.87  74.90  78.18  87.56 pr:   1514.70, r:    1514.70
Peak table: 359(sub) 359(all)
Best cell:    73 indexed, Niggli aP(31, 0):    10.30    11.21    13.87    74.90    78.18    87.56 prim:   1514.70, red:    1514.70
UM TTTSOLUTION  1:  47 73(sub) 72(all), aP(31, 0)   10.30   11.21   13.87  74.90  78.18  87.56 pr:   1514.70, r:    1514.70
Peak table: 359(sub) 359(all)
Best cell:    73 indexed, Niggli aP(31, 0):    10.30    11.21    13.87    74.90    78.18    87.56 prim:   1514.70, red:    1514.70
Make subset: 0.00002
Make T-vectors: 0.27197
Make unit cell: 0.35807
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 73 obs out of 359 (total:359,skipped:0) (20.33%)
   UB - matrix:
      -0.000493   -0.001992   -0.000366   (  0.000006    0.000008    0.000006 )
       0.000800    0.000939   -0.001871   (  0.000012    0.000014    0.000011 )
       0.002305   -0.000723    0.000156   (  0.000015    0.000019    0.000014 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.300(16) 11.18(3)  13.86(3)        
      75.0(2)    78.15(15) 87.52(16) 
      V = 1508(5) 
UB fit with 73 obs out of 359 (total:359,skipped:0) (20.33%)
   UB - matrix:
      -0.000496   -0.001999   -0.000365   (  0.000004    0.000006    0.000002 )
       0.000799    0.000937   -0.001873   (  0.000005    0.000007    0.000003 )
       0.002306   -0.000729    0.000155   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.300(16) 11.18(3)  13.86(3)        
      75.0(2)    78.15(15) 87.52(16) 
      V = 1508(5) 
UB fit with 72 obs out of 359 (total:359,skipped:0) (20.06%)
   UB - matrix:
      -0.000495   -0.002003   -0.000363   (  0.000004    0.000006    0.000002 )
       0.000797    0.000942   -0.001877   (  0.000004    0.000007    0.000003 )
       0.002306   -0.000730    0.000155   (  0.000004    0.000006    0.000002 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.304(17) 11.16(3)  13.84(3)        
      74.8(2)    78.15(15) 87.48(17) 
      V = 1503(5) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 73 obs out of 359 (total:359,skipped:0) (20.33%)
   UB - matrix:
      -0.000496   -0.001999   -0.000365   (  0.000004    0.000006    0.000002 )
       0.000799    0.000937   -0.001873   (  0.000005    0.000007    0.000003 )
       0.002306   -0.000729    0.000155   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.300(16) 11.18(3)  13.86(3)        
      75.0(2)    78.15(15) 87.52(16) 
      V = 1508(5) 
   UB - matrix:
      -0.000495   -0.002003   -0.000363   (  0.000004    0.000006    0.000002 )
       0.000797    0.000942   -0.001877   (  0.000004    0.000007    0.000003 )
       0.002306   -0.000730    0.000155   (  0.000004    0.000006    0.000002 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 72 obs out of 359 (total:359,skipped:0) (20.06%)
    unit cell:
      10.304(17) 11.16(3)  13.84(3)        
      74.8(2)    78.15(15) 87.48(17) 
      V = 1503(5) 
   UB - matrix:
      -0.000494   -0.001995   -0.000358   (  0.000003    0.000005    0.000002 )
       0.000796    0.000930   -0.001881   (  0.000003    0.000005    0.000002 )
       0.002316   -0.000731    0.000151   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 203 obs out of 506 (total:506,skipped:0) (40.12%)
    unit cell:
      10.272(16) 11.21(2)  13.82(2)        
      74.86(16)  77.99(13) 87.19(16) 
      V = 1503(4) 
   UB - matrix:
      -0.000494   -0.002001   -0.000357   (  0.000003    0.000005    0.000002 )
       0.000795    0.000917   -0.001881   (  0.000003    0.000005    0.000002 )
       0.002316   -0.000737    0.000153   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006    0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 206 obs out of 506 (total:506,skipped:0) (40.71%)
    unit cell:
      10.272(15) 11.19(2)  13.81(2)        
      75.13(16)  78.03(12) 87.04(15) 
      V = 1500(4) 
   UB - matrix:
      -0.000495   -0.002012   -0.000355   (  0.000003    0.000005    0.000002 )
       0.000795    0.000907   -0.001879   (  0.000003    0.000005    0.000002 )
       0.002315   -0.000746    0.000156   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000005   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 207 obs out of 506 (total:506,skipped:0) (40.91%)
    unit cell:
      10.273(15) 11.14(2)  13.799(19)       
      75.35(15)  78.09(12) 86.93(15)  
      V = 1495(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:09:33 2024)
*******************************************************************************************************

Bravais lattice type: P
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1690 peak locations are merged to 506 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 506 unindexed peaks to the CrysAlis peak table (506 with profile info)

   UB - matrix:
      -0.000502   -0.002040   -0.000345   (  0.000003    0.000004    0.000002 )
       0.000798    0.000891   -0.001873   (  0.000003    0.000004    0.000002 )
       0.002309   -0.000771    0.000168   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 224 obs out of 506 (total:506,skipped:0) (44.27%)
    unit cell:
      10.282(14) 11.00(2)  13.826(17)       
      75.56(13)  78.24(11) 86.67(13)  
      V = 1483(4) 
AUTO INFO: Finished at Thu Sep 19 12:09:33 2024
UB fit with 168 obs out of 506 (total:506,skipped:0) (33.20%)
   UB - matrix:
      -0.001138    0.000065   -0.002382   (  0.000003    0.000004    0.000002 )
       0.001812   -0.002400   -0.000415   (  0.000003    0.000004    0.000002 )
      -0.003296   -0.001987   -0.000103   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000016    0.000002    0.000002   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000001   (  0.000000    0.000000    0.000000 )
       0.000002    0.000001    0.000006   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.623(15)   8.208(18) 10.73(3)        
      95.6(2)    103.5(2)    97.55(19) 
      V = 557(2) 
UB fit with 224 obs out of 506 (total:506,skipped:0) (44.27%)
   UB - matrix:
      -0.000502   -0.002040   -0.000345   (  0.000003    0.000004    0.000002 )
       0.000798    0.000891   -0.001873   (  0.000003    0.000004    0.000002 )
       0.002309   -0.000771    0.000168   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.290(9) 10.937(11) 13.852(11)       
      75.57(8)  78.28(7)   86.55(8)   
      V = 1478(2) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:09:33 2024)
ID: 16048; threads 60; handles 1560; mem 760448.00 (6114644.00)kB; time: 3d 0h 13m 38s

MEMORY INFO: Memory PF:12541.0, Ph:7727.0, V:5971.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:740.3,peak PF: 966.5, WS: 363.9, 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!
 
MEMORY INFO: Memory PF:12542.0, Ph:7731.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1559, Memory: PF:742.1,peak PF: 966.5, WS: 365.7, 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 12:09:33 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto
Data reduction with automatic settings
   UB - matrix:
      -0.000502   -0.002040   -0.000345   (  0.000003    0.000004    0.000002 )
       0.000798    0.000891   -0.001873   (  0.000003    0.000004    0.000002 )
       0.002309   -0.000771    0.000168   (  0.000003    0.000005    0.000002 )
     10.28198 (    0.01350 )    11.00326 (    0.01967 )    13.82552 (    0.01653 )
     75.55695 (    0.13017 )    78.23788 (    0.10616 )    86.66662 (    0.13144 )
  V =      1482.87
Selected cell (from UM rr/UM ttt/UM f):
31    10.2820    11.0033    13.8255    75.5570    78.2379    86.6666         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 10.28198 11.00326 13.82552 75.55695 78.23788 86.66662
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_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: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:09:34 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000502   -0.002040   -0.000345   (  0.000003    0.000004    0.000002 )
       0.000798    0.000891   -0.001873   (  0.000003    0.000004    0.000002 )
       0.002309   -0.000771    0.000168   (  0.000003    0.000005    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.282(14) 11.00(2)  13.826(17)       
      75.56(13)  78.24(11) 86.67(13)  
      V = 1483(4) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
PROFFITPEAK info: 1585 peaks in the peak location table
UB fit with 213 obs out of 521 (total:521,skipped:0) (40.88%)
   UB - matrix:
      -0.000506   -0.002052   -0.000339   (  0.000002    0.000002    0.000001 )
       0.000799    0.000888   -0.001870   (  0.000002    0.000003    0.000001 )
       0.002307   -0.000786    0.000171   (  0.000002    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.285(11) 10.937(12) 13.853(11)       
      75.51(8)   78.22(8)   86.47(9)   
      V = 1477(2) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 12:09:36 2024)
? UMIRUN ERROR: user interrupt in ifindbestubumirun

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- 0.5  |         5    |    0.037 ( 0.002)   |    0.044 ( 0.010)   |    1.907 ( 1.043)   |
  0.5- 0.7  |         5    |    0.038 ( 0.003)   |    0.039 ( 0.006)   |    1.226 ( 0.497)   |
  0.7- 0.8  |         5    |    0.042 ( 0.012)   |    0.034 ( 0.017)   |    0.610 ( 0.241)   |
  0.8- 0.9  |         5    |    0.038 ( 0.007)   |    0.037 ( 0.009)   |    0.951 ( 0.964)   |
  1.0- 1.0  |         5    |    0.044 ( 0.015)   |    0.040 ( 0.010)   |    0.741 ( 0.298)   |
  1.0- 1.1  |         5    |    0.046 ( 0.015)   |    0.038 ( 0.006)   |    0.657 ( 0.144)   |
  1.1- 1.1  |         5    |    0.040 ( 0.014)   |    0.035 ( 0.003)   |    0.602 ( 0.059)   |
  1.1- 1.2  |         5    |    0.042 ( 0.010)   |    0.035 ( 0.005)   |    0.830 ( 0.185)   |
  1.2- 1.3  |         5    |    0.039 ( 0.008)   |    0.035 ( 0.004)   |    0.712 ( 0.163)   |
  1.3- 1.5  |         7    |    0.035 ( 0.004)   |    0.039 ( 0.011)   |    0.781 ( 0.331)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.5  |        52    |    0.040 ( 0.010)   |    0.038 ( 0.010)   |    0.897 ( 0.627)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0082 b=1.00
 e2 dimension: a=-0.1248 b=1.12
 e3 dimension: a=-0.6452 b=1.50

Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
PROFFITPEAK - Finished at Thu Sep 19 12:09:36 2024
PROFFITMAIN - Started at Thu Sep 19 12:09:36 2024

Process information (Thu Sep 19 12:09:38 2024)
ID: 16048; threads 58; handles 1548; mem 754348.00 (6112596.00)kB; time: 3d 0h 13m 42s

MEMORY INFO: Memory PF:12543.0, Ph:7731.0, V:5969.0;  
MEMORY INFO: Process info - Handles: 1547, Memory: PF:736.7,peak PF: 966.5, WS: 360.8, 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!
 
