
Process information (Thu Sep 19 12:55:33 2024)
ID: 16048; threads 61; handles 1557; mem 752504.00 (6123228.00)kB; time: 3d 0h 59m 37s

MEMORY INFO: Memory PF:12466.0, Ph:7414.0, V:5979.0;  
MEMORY INFO: Process info - Handles: 1556, Memory: PF:734.9,peak PF: 966.5, WS: 354.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 12:55:33 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.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_7299\exp_7299.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:35 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 6 peaks in the peak location table
6 peak locations are merged to 4 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 4 unindexed peaks to the CrysAlis peak table (4 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:35 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:36 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 24 peaks in the peak location table
24 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 12:55:36 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:36 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 28 peaks in the peak location table
28 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 12:55:36 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:36 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 36 peaks in the peak location table
36 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 12:55:36 2024)
*******************************************************************************************************

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

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

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 48 peaks in the peak location table
48 peak locations are merged to 9 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 9 unindexed peaks to the CrysAlis peak table (9 with profile info)


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

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:38 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 58 peaks in the peak location table
58 peak locations are merged to 11 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 11 unindexed peaks to the CrysAlis peak table (11 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:38 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:38 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 66 peaks in the peak location table
66 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 12:55:38 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:39 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 75 peaks in the peak location table
75 peak locations are merged to 15 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 15 unindexed peaks to the CrysAlis peak table (15 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:39 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:39 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 85 peaks in the peak location table
85 peak locations are merged to 17 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 17 unindexed peaks to the CrysAlis peak table (17 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:39 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:40 2024)
*******************************************************************************************************

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


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:40 2024)
*******************************************************************************************************

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

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:40 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 118 peaks in the peak location table
118 peak locations are merged to 22 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 22 unindexed peaks to the CrysAlis peak table (22 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
12 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 1726743340!
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:   1 418(sub) 12(all), aP(31, 0)    6.62    7.62   10.03  72.75  74.64  88.94 pr:    465.03, r:     465.03
UM TTTSOLUTION  2:   2 421(sub) 12(all), aP(31, 0)   10.00   10.04   10.17  66.79  82.04  87.09 pr:    928.85, r:     928.85
UM TTTSOLUTION  3:   3 431(sub) 12(all), aP(31, 0)   16.94   21.92   68.22  83.71  87.14  73.86 pr:  24171.85, r:   24171.85
UM TTTSOLUTION  4:   4 361(sub) 12(all), aP(31, 0)   18.61   23.68   66.65  81.27  89.57  85.84 pr:  28948.52, r:   28948.52
UM TTTSOLUTION  5:   5 416(sub) 12(all), aP(31, 0)   23.66   56.29   69.34  67.90  80.58  85.41 pr:  84384.78, r:   84384.78
UM TTTSOLUTION  6:   6 350(sub) 10(all), aP(44, 0)    2.48    5.04    9.39  90.14  95.11  98.25 pr:    115.72, r:     115.72
UM TTTSOLUTION  7:   7 341(sub) 10(all), aP(31, 0)    5.82    5.94   10.15  79.67  87.08  63.57 pr:    308.98, r:     308.98
Peak table: 500(sub) 12(all)
Best cell:   418 indexed, Niggli aP(31, 0):     6.62     7.62    10.03    72.75    74.64    88.94 prim:    465.03, red:     465.03
UM TTTSOLUTION  1:   8 418(sub) 12(all), aP(31, 0)    6.62    7.62   10.03  72.75  74.64  88.94 pr:    465.03, r:     465.03
UM TTTSOLUTION  2:   9 421(sub) 12(all), aP(31, 0)   10.00   10.04   10.17  66.79  82.04  87.09 pr:    928.85, r:     928.85
UM TTTSOLUTION  3:  10 431(sub) 12(all), aP(31, 0)   16.94   21.92   68.22  83.71  87.14  73.86 pr:  24171.85, r:   24171.85
UM TTTSOLUTION  4:  11 361(sub) 12(all), aP(31, 0)   18.61   23.68   66.65  81.27  89.57  85.84 pr:  28948.52, r:   28948.52
UM TTTSOLUTION  5:  12 438(sub) 12(all), aP(44, 0)   22.37   26.22   70.55  95.09  94.39 110.95 pr:  38226.70, r:   38226.70
UM TTTSOLUTION  6:  13 416(sub) 12(all), aP(31, 0)   23.66   56.29   69.34  67.90  80.58  85.41 pr:  84384.78, r:   84384.78
UM TTTSOLUTION  7:  14 370(sub) 12(all), aP(44, 0)   23.66   65.39   69.34 105.13  99.45  94.39 pr: 101346.35, r:  101346.35
Peak table: 500(sub) 12(all)
Best cell:   418 indexed, Niggli aP(31, 0):     6.62     7.62    10.03    72.75    74.64    88.94 prim:    465.03, red:     465.03
UM TTTSOLUTION  1:  15 421(sub) 12(all), aP(31, 0)   10.00   10.04   10.17  66.79  82.04  87.09 pr:    928.85, r:     928.85
UM TTTSOLUTION  2:  16 447(sub) 12(all), aP(44, 0)    5.94   18.85   22.44 110.71  92.14  90.37 pr:   2349.01, r:    2349.01
UM TTTSOLUTION  3:  17 431(sub) 12(all), aP(31, 0)   16.94   21.92   68.22  83.71  87.14  73.86 pr:  24171.85, r:   24171.85
UM TTTSOLUTION  4:  18 361(sub) 12(all), aP(31, 0)   18.61   23.68   66.65  81.27  89.57  85.84 pr:  28948.52, r:   28948.52
UM TTTSOLUTION  5:  19 438(sub) 12(all), aP(44, 0)   22.37   26.22   70.55  95.09  94.39 110.95 pr:  38226.70, r:   38226.70
UM TTTSOLUTION  6:  20 416(sub) 12(all), aP(31, 0)   23.66   56.29   69.34  67.90  80.58  85.41 pr:  84384.78, r:   84384.78
UM TTTSOLUTION  7:  21 370(sub) 12(all), aP(44, 0)   23.66   65.39   69.34 105.13  99.45  94.39 pr: 101346.35, r:  101346.35
Peak table: 500(sub) 12(all)
Best cell:   421 indexed, Niggli aP(31, 0):    10.00    10.04    10.17    66.79    82.04    87.09 prim:    928.85, red:     928.85
UM TTTSOLUTION  1:  22 490(sub) 12(all), aP(31, 0)    6.62    7.62   10.06  72.51  74.59  89.01 pr:    465.53, r:     465.53
UM TTTSOLUTION  2:  23 467(sub) 12(all), aP(44, 0)   10.00   10.16   10.47  92.14 117.44  97.96 pr:    929.25, r:     929.25
UM TTTSOLUTION  3:  24 433(sub) 12(all), aP(31, 0)    5.93   16.89   21.92  73.88  88.08  84.63 pr:   2098.68, r:    2098.68
UM TTTSOLUTION  4:  25 447(sub) 12(all), aP(44, 0)    5.94   18.85   22.44 110.71  92.14  90.37 pr:   2349.01, r:    2349.01
UM TTTSOLUTION  5:  26 431(sub) 12(all), aP(31, 0)   16.94   21.92   68.22  83.71  87.14  73.86 pr:  24171.85, r:   24171.85
UM TTTSOLUTION  6:  27 361(sub) 12(all), aP(31, 0)   18.61   23.68   66.65  81.27  89.57  85.84 pr:  28948.52, r:   28948.52
UM TTTSOLUTION  7:  28 438(sub) 12(all), aP(44, 0)   22.37   26.22   70.55  95.09  94.39 110.95 pr:  38226.70, r:   38226.70
Peak table: 500(sub) 12(all)
Best cell:   490 indexed, Niggli aP(31, 0):     6.62     7.62    10.06    72.51    74.59    89.01 prim:    465.53, red:     465.53
UM TTTSOLUTION  1:  29 490(sub) 12(all), aP(31, 0)    6.62    7.62   10.06  72.51  74.59  89.01 pr:    465.53, r:     465.53
UM TTTSOLUTION  2:  30 467(sub) 12(all), aP(44, 0)   10.00   10.16   10.47  92.14 117.44  97.96 pr:    929.25, r:     929.25
UM TTTSOLUTION  3:  31 433(sub) 12(all), aP(31, 0)    5.93   16.89   21.92  73.88  88.08  84.63 pr:   2098.68, r:    2098.68
UM TTTSOLUTION  4:  32 447(sub) 12(all), aP(44, 0)    5.94   18.85   22.44 110.71  92.14  90.37 pr:   2349.01, r:    2349.01
UM TTTSOLUTION  5:  33 431(sub) 12(all), aP(31, 0)   16.94   21.92   68.22  83.71  87.14  73.86 pr:  24171.85, r:   24171.85
UM TTTSOLUTION  6:  34 361(sub) 12(all), aP(31, 0)   18.61   23.68   66.65  81.27  89.57  85.84 pr:  28948.52, r:   28948.52
UM TTTSOLUTION  7:  35 438(sub) 12(all), aP(44, 0)   22.37   26.22   70.55  95.09  94.39 110.95 pr:  38226.70, r:   38226.70
Peak table: 500(sub) 12(all)
Best cell:   490 indexed, Niggli aP(31, 0):     6.62     7.62    10.06    72.51    74.59    89.01 prim:    465.53, red:     465.53
UM TTTSOLUTION  1:  36 490(sub) 12(all), aP(31, 0)    6.62    7.62   10.06  72.51  74.59  89.01 pr:    465.53, r:     465.53
UM TTTSOLUTION  2:  37 467(sub) 12(all), aP(44, 0)   10.00   10.16   10.47  92.14 117.44  97.96 pr:    929.25, r:     929.25
UM TTTSOLUTION  3:  38 433(sub) 12(all), aP(31, 0)    5.93   16.89   21.92  73.88  88.08  84.63 pr:   2098.68, r:    2098.68
UM TTTSOLUTION  4:  39 447(sub) 12(all), aP(44, 0)    5.94   18.85   22.44 110.71  92.14  90.37 pr:   2349.01, r:    2349.01
UM TTTSOLUTION  5:  40 431(sub) 12(all), aP(31, 0)   16.94   21.92   68.22  83.71  87.14  73.86 pr:  24171.85, r:   24171.85
UM TTTSOLUTION  6:  41 361(sub) 12(all), aP(31, 0)   18.61   23.68   66.65  81.27  89.57  85.84 pr:  28948.52, r:   28948.52
UM TTTSOLUTION  7:  42 438(sub) 12(all), aP(44, 0)   22.37   26.22   70.55  95.09  94.39 110.95 pr:  38226.70, r:   38226.70
Peak table: 500(sub) 12(all)
Best cell:   490 indexed, Niggli aP(31, 0):     6.62     7.62    10.06    72.51    74.59    89.01 prim:    465.53, red:     465.53
UM TTTSOLUTION  1:  43 490(sub) 12(all), aP(31, 0)    6.62    7.62   10.06  72.51  74.59  89.01 pr:    465.53, r:     465.53
UM TTTSOLUTION  2:  44 447(sub) 12(all), aP(31, 0)    5.95    7.62   13.37  75.08  77.71  86.94 pr:    571.75, r:     571.75
UM TTTSOLUTION  3:  45 467(sub) 12(all), aP(44, 0)   10.00   10.16   10.47  92.14 117.44  97.96 pr:    929.25, r:     929.25
UM TTTSOLUTION  4:  46 447(sub) 12(all), aP(44, 0)    5.94   18.85   22.44 110.71  92.14  90.37 pr:   2349.01, r:    2349.01
UM TTTSOLUTION  5:  47 454(sub) 12(all), aP(31, 0)    7.58   10.52   49.60  85.17  87.19  73.30 pr:   3771.38, r:    3771.38
UM TTTSOLUTION  6:  48 431(sub) 12(all), aP(31, 0)   16.94   21.92   68.22  83.71  87.14  73.86 pr:  24171.85, r:   24171.85
UM TTTSOLUTION  7:  49 361(sub) 12(all), aP(31, 0)   18.61   23.68   66.65  81.27  89.57  85.84 pr:  28948.52, r:   28948.52
Peak table: 500(sub) 12(all)
Best cell:   490 indexed, Niggli aP(31, 0):     6.62     7.62    10.06    72.51    74.59    89.01 prim:    465.53, red:     465.53
Make subset: 0.00009
Make T-vectors: 0.03471
Make unit cell: 0.15025
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 12 obs out of 12 (total:12,skipped:0) (100.00%)
   UB - matrix:
      -0.002421    0.000552    0.002201   (  0.000000    0.000000    0.000000 )
      -0.002373   -0.002715    0.000316   (  0.000000    0.000000    0.000000 )
       0.002012   -0.002076    0.001565   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(13)  7.62(19) 10.0(2)       
      73(2)     74(2)     89(2)   
      V = 465(18) 
UB fit with 12 obs out of 12 (total:12,skipped:0) (100.00%)
   UB - matrix:
      -0.002415    0.000573    0.002210   (  0.000056    0.000157    0.000053 )
      -0.002371   -0.002704    0.000321   (  0.000040    0.000111    0.000038 )
       0.002012   -0.002075    0.001565   (  0.000020    0.000056    0.000019 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(13)  7.62(19) 10.0(2)       
      73(2)     74(2)     89(2)   
      V = 465(18) 
UB fit with 12 obs out of 12 (total:12,skipped:0) (100.00%)
   UB - matrix:
      -0.002415    0.000573    0.002210   (  0.000056    0.000157    0.000053 )
      -0.002371   -0.002704    0.000321   (  0.000040    0.000111    0.000038 )
       0.002012   -0.002075    0.001565   (  0.000020    0.000056    0.000019 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(13)  7.62(19) 10.0(2)       
      73(2)     74(2)     89(2)   
      V = 465(18) 
Primitive unit cell refinement
UB fit with 12 obs out of 12 (total:12,skipped:0) (100.00%)
   UB - matrix:
      -0.002415    0.000573    0.002210   (  0.000056    0.000157    0.000053 )
      -0.002371   -0.002704    0.000321   (  0.000040    0.000111    0.000038 )
       0.002012   -0.002075    0.001565   (  0.000020    0.000056    0.000019 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.63(13)  7.62(19) 10.0(2)       
      73(2)     74(2)     89(2)   
      V = 465(18) 
   UB - matrix:
      -0.002415    0.000573    0.002210   (  0.000056    0.000157    0.000053 )
      -0.002371   -0.002704    0.000321   (  0.000040    0.000111    0.000038 )
       0.002012   -0.002075    0.001565   (  0.000020    0.000056    0.000019 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    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 12 obs out of 12 (total:12,skipped:0) (100.00%)
    unit cell:
       6.63(13)  7.62(19) 10.0(2)       
      73(2)     74(2)     89(2)   
      V = 465(18) 
   UB - matrix:
      -0.002453    0.000449    0.002181   (  0.000033    0.000094    0.000031 )
      -0.002401   -0.002797    0.000288   (  0.000031    0.000088    0.000029 )
       0.002030   -0.002018    0.001584   (  0.000016    0.000047    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 22 (total:22,skipped:0) (100.00%)
    unit cell:
       6.52(9)  7.62(14) 10.07(14)       
      72(1)    76(1)     92(1)     
      V = 460(13) 
   UB - matrix:
      -0.002453    0.000449    0.002181   (  0.000033    0.000094    0.000031 )
      -0.002401   -0.002797    0.000288   (  0.000031    0.000088    0.000029 )
       0.002030   -0.002018    0.001584   (  0.000016    0.000047    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 22 (total:22,skipped:0) (100.00%)
    unit cell:
       6.52(9)  7.62(14) 10.07(14)       
      72(1)    76(1)     92(1)     
      V = 460(13) 
   UB - matrix:
      -0.002453    0.000449    0.002181   (  0.000033    0.000094    0.000031 )
      -0.002401   -0.002797    0.000288   (  0.000031    0.000088    0.000029 )
       0.002030   -0.002018    0.001584   (  0.000016    0.000047    0.000016 )
   M - matrix:
       0.000016    0.000002   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012   -0.000003   (  0.000000    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 22 (total:22,skipped:0) (100.00%)
    unit cell:
       6.52(9)  7.62(14) 10.07(14)       
      72(1)    76(1)     92(1)     
      V = 460(13) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:41 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:41 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 131 peaks in the peak location table
131 peak locations are merged to 25 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 25 unindexed peaks to the CrysAlis peak table (25 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
30 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 1726743341!
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:   1 435(sub) 28(all), aP(31, 0)    2.45    5.13    9.69  86.25  89.37  80.46 pr:    119.75, r:     119.75
UM TTTSOLUTION  2:   2 427(sub) 28(all), aP(44, 0)    6.45    7.57   10.02  96.35 101.08  93.89 pr:    475.16, r:     475.16
UM TTTSOLUTION  3:   3 316(sub) 24(all), oC(36, 4)    2.37   27.08    7.46  89.07  90.85  91.00 pr:    238.77, r:     477.54
UM TTTSOLUTION  4:   4 359(sub) 24(all), aP(44, 0)    6.46    9.52   11.67  90.63 102.03  92.97 pr:    701.93, r:     701.93
UM TTTSOLUTION  5:   5 310(sub) 24(all), aP(44, 0)    8.32    8.91   14.06  97.45  99.55 113.19 pr:    923.05, r:     923.05
UM TTTSOLUTION  6:   6 348(sub) 24(all), aP(31, 0)    6.45   11.76   16.24  75.70  89.50  77.78 pr:   1165.00, r:    1165.00
Peak table: 500(sub) 30(all)
Best cell:   435 indexed, Niggli aP(31, 0):     2.45     5.13     9.69    86.25    89.37    80.46 prim:    119.75, red:     119.75
UM TTTSOLUTION  1:   7 435(sub) 28(all), aP(31, 0)    2.45    5.13    9.69  86.25  89.37  80.46 pr:    119.75, r:     119.75
UM TTTSOLUTION  2:   8 411(sub) 28(all), mP(33, 1)    6.53    7.76    9.53  90.69  92.57  89.28 pr:    482.21, r:     482.21
UM TTTSOLUTION  3:   9 409(sub) 28(all), aP(31, 0)    5.11    7.25    9.96  76.02  84.52  81.08 pr:    352.96, r:     352.96
UM TTTSOLUTION  4:  10 409(sub) 28(all), aP(31, 0)    7.54   11.35   11.41  61.09  89.62  76.32 pr:    823.82, r:     823.82
UM TTTSOLUTION  5:  11 402(sub) 28(all), aP(31, 0)    9.58    9.71   10.84  86.39  68.69  89.70 pr:    938.18, r:     938.18
UM TTTSOLUTION  6:  12 316(sub) 24(all), oC(36, 4)    2.37   27.08    7.46  89.07  90.85  91.00 pr:    238.77, r:     477.54
UM TTTSOLUTION  7:  13 359(sub) 24(all), aP(44, 0)    6.46    9.52   11.67  90.63 102.03  92.97 pr:    701.93, r:     701.93
Peak table: 500(sub) 30(all)
Best cell:   435 indexed, Niggli aP(31, 0):     2.45     5.13     9.69    86.25    89.37    80.46 prim:    119.75, red:     119.75
UM TTTSOLUTION  1:  14 435(sub) 28(all), aP(31, 0)    2.45    5.13    9.69  86.25  89.37  80.46 pr:    119.75, r:     119.75
UM TTTSOLUTION  2:  15 411(sub) 28(all), mP(33, 1)    6.53    7.76    9.53  90.69  92.57  89.28 pr:    482.21, r:     482.21
UM TTTSOLUTION  3:  16 409(sub) 28(all), aP(31, 0)    5.11    7.25    9.96  76.02  84.52  81.08 pr:    352.96, r:     352.96
UM TTTSOLUTION  4:  17 395(sub) 28(all), aP(31, 0)    7.60    9.92   10.30  75.42  70.80  80.56 pr:    707.23, r:     707.23
UM TTTSOLUTION  5:  18 409(sub) 28(all), aP(31, 0)    7.54   11.35   11.41  61.09  89.62  76.32 pr:    823.82, r:     823.82
UM TTTSOLUTION  6:  19 402(sub) 28(all), aP(31, 0)    9.58    9.71   10.84  86.39  68.69  89.70 pr:    938.18, r:     938.18
UM TTTSOLUTION  7:  20 316(sub) 24(all), oC(36, 4)    2.37   27.08    7.46  89.07  90.85  91.00 pr:    238.77, r:     477.54
Peak table: 500(sub) 30(all)
Best cell:   435 indexed, Niggli aP(31, 0):     2.45     5.13     9.69    86.25    89.37    80.46 prim:    119.75, red:     119.75
UM TTTSOLUTION  1:  21 435(sub) 28(all), aP(31, 0)    2.45    5.13    9.69  86.25  89.37  80.46 pr:    119.75, r:     119.75
UM TTTSOLUTION  2:  22 411(sub) 28(all), mP(33, 1)    6.53    7.76    9.53  90.69  92.57  89.28 pr:    482.21, r:     482.21
UM TTTSOLUTION  3:  23 409(sub) 28(all), aP(31, 0)    5.11    7.25    9.96  76.02  84.52  81.08 pr:    352.96, r:     352.96
UM TTTSOLUTION  4:  24 438(sub) 28(all), aP(44, 0)    6.46    9.50   10.68 105.45 106.50  96.20 pr:    593.37, r:     593.37
UM TTTSOLUTION  5:  25 395(sub) 28(all), aP(31, 0)    7.60    9.92   10.30  75.42  70.80  80.56 pr:    707.23, r:     707.23
UM TTTSOLUTION  6:  26 409(sub) 28(all), aP(31, 0)    7.54   11.35   11.41  61.09  89.62  76.32 pr:    823.82, r:     823.82
UM TTTSOLUTION  7:  27 402(sub) 28(all), aP(31, 0)    9.58    9.71   10.84  86.39  68.69  89.70 pr:    938.18, r:     938.18
Peak table: 500(sub) 30(all)
Best cell:   435 indexed, Niggli aP(31, 0):     2.45     5.13     9.69    86.25    89.37    80.46 prim:    119.75, red:     119.75
Make subset: 0.00008
Make T-vectors: 0.02382
Make unit cell: 0.07396
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 28 obs out of 30 (total:30,skipped:0) (93.33%)
   UB - matrix:
      -0.000662    0.002707    0.002080   (  0.000033    0.000094    0.000031 )
      -0.010025   -0.000426    0.000268   (  0.000031    0.000088    0.000029 )
       0.002657   -0.004150    0.001530   (  0.000016    0.000047    0.000016 )
   M - matrix:
       0.000110   -0.000008    0.000000   (  0.000004    0.000001    0.000001 )
      -0.000008    0.000025   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.42(4)  5.10(6)  9.67(14)       
      87(1)    90(2)    81(1)     
      V = 118(3) 
UB fit with 28 obs out of 30 (total:30,skipped:0) (93.33%)
   UB - matrix:
      -0.000576    0.002722    0.002090   (  0.000398    0.000081    0.000043 )
      -0.010140   -0.000453    0.000256   (  0.000188    0.000038    0.000020 )
       0.002646   -0.004152    0.001529   (  0.000091    0.000019    0.000010 )
   M - matrix:
       0.000110   -0.000008    0.000000   (  0.000004    0.000001    0.000001 )
      -0.000008    0.000025   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.42(4)  5.10(6)  9.67(14)       
      87(1)    90(2)    81(1)     
      V = 118(3) 
UB fit with 28 obs out of 30 (total:30,skipped:0) (93.33%)
   UB - matrix:
      -0.000576    0.002722    0.002090   (  0.000398    0.000081    0.000043 )
      -0.010140   -0.000453    0.000256   (  0.000188    0.000038    0.000020 )
       0.002646   -0.004152    0.001529   (  0.000091    0.000019    0.000010 )
   M - matrix:
       0.000110   -0.000008    0.000000   (  0.000004    0.000001    0.000001 )
      -0.000008    0.000025   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.42(4)  5.10(6)  9.67(14)       
      87(1)    90(2)    81(1)     
      V = 118(3) 
Primitive unit cell refinement
UB fit with 28 obs out of 30 (total:30,skipped:0) (93.33%)
   UB - matrix:
      -0.000576    0.002722    0.002090   (  0.000398    0.000081    0.000043 )
      -0.010140   -0.000453    0.000256   (  0.000188    0.000038    0.000020 )
       0.002646   -0.004152    0.001529   (  0.000091    0.000019    0.000010 )
   M - matrix:
       0.000110   -0.000008    0.000000   (  0.000004    0.000001    0.000001 )
      -0.000008    0.000025   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000001    0.000000    0.000000 )
    unit cell:
       2.42(4)  5.10(6)  9.67(14)       
      87(1)    90(2)    81(1)     
      V = 118(3) 
   UB - matrix:
      -0.000576    0.002722    0.002090   (  0.000398    0.000081    0.000043 )
      -0.010140   -0.000453    0.000256   (  0.000188    0.000038    0.000020 )
       0.002646   -0.004152    0.001529   (  0.000091    0.000019    0.000010 )
   M - matrix:
       0.000110   -0.000008    0.000000   (  0.000004    0.000001    0.000001 )
      -0.000008    0.000025   -0.000001   (  0.000001    0.000000    0.000000 )
       0.000000   -0.000001    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 28 obs out of 30 (total:30,skipped:0) (93.33%)
    unit cell:
       2.42(4)  5.10(6)  9.67(14)       
      87(1)    90(2)    81(1)     
      V = 118(3) 
   UB - matrix:
       0.000075    0.002848    0.002156   (  0.000336    0.000069    0.000035 )
      -0.009850   -0.000398    0.000284   (  0.000289    0.000060    0.000030 )
       0.003018   -0.004079    0.001567   (  0.000144    0.000030    0.000015 )
   M - matrix:
       0.000106   -0.000008    0.000002   (  0.000006    0.000001    0.000001 )
      -0.000008    0.000025   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000002   -0.000000    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 18 obs out of 25 (total:25,skipped:0) (72.00%)
    unit cell:
       2.47(7)  5.10(5)  9.39(12)       
      89.1(10) 94(2)    81(2)     
      V = 117(4) 
   UB - matrix:
       0.000075    0.002848    0.002156   (  0.000336    0.000069    0.000035 )
      -0.009850   -0.000398    0.000284   (  0.000289    0.000060    0.000030 )
       0.003018   -0.004079    0.001567   (  0.000144    0.000030    0.000015 )
   M - matrix:
       0.000106   -0.000008    0.000002   (  0.000006    0.000001    0.000001 )
      -0.000008    0.000025   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000002   -0.000000    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 18 obs out of 25 (total:25,skipped:0) (72.00%)
    unit cell:
       2.47(7)  5.10(5)  9.39(12)       
      89.1(10) 94(2)    81(2)     
      V = 117(4) 
   UB - matrix:
       0.000075    0.002848    0.002156   (  0.000336    0.000069    0.000035 )
      -0.009850   -0.000398    0.000284   (  0.000289    0.000060    0.000030 )
       0.003018   -0.004079    0.001567   (  0.000144    0.000030    0.000015 )
   M - matrix:
       0.000106   -0.000008    0.000002   (  0.000006    0.000001    0.000001 )
      -0.000008    0.000025   -0.000000   (  0.000001    0.000000    0.000000 )
       0.000002   -0.000000    0.000007   (  0.000001    0.000000    0.000000 )
UB fit with 18 obs out of 25 (total:25,skipped:0) (72.00%)
    unit cell:
       2.47(7)  5.10(5)  9.39(12)       
      89.1(10) 94(2)    81(2)     
      V = 117(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:42 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 143 peaks in the peak location table
143 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 12:55:42 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726743342!
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:   1 438(sub) 16(all), aP(31, 0)    6.48    7.40   10.66  69.86  73.78  86.95 pr:    460.15, r:     460.15
UM TTTSOLUTION  2:   2 414(sub) 16(all), aP(31, 0)    6.44   10.68   14.63  70.76  85.62  73.50 pr:    911.68, r:     911.68
UM TTTSOLUTION  3:   3 384(sub) 16(all), aP(31, 0)    9.33   10.81   15.31  88.75  79.56  64.43 pr:   1367.49, r:    1367.49
UM TTTSOLUTION  4:   4 362(sub) 14(all), aP(44, 0)    2.41    5.00    9.57  91.86  91.60  96.88 pr:    114.36, r:     114.36
UM TTTSOLUTION  5:   5 372(sub) 14(all), aP(44, 0)    5.34    6.80    9.98  91.67  95.28 106.26 pr:    346.09, r:     346.09
UM TTTSOLUTION  6:   6 364(sub) 14(all), aP(44, 0)    6.38    9.05   10.76 104.15 106.73  93.39 pr:    570.73, r:     570.73
UM TTTSOLUTION  7:   7 357(sub) 14(all), aP(31, 0)    5.30    9.77   13.24  88.59  86.41  86.41 pr:    683.28, r:     683.28
Peak table: 500(sub) 16(all)
Best cell:   438 indexed, Niggli aP(31, 0):     6.48     7.40    10.66    69.86    73.78    86.95 prim:    460.15, red:     460.15
UM TTTSOLUTION  1:   8 438(sub) 16(all), aP(31, 0)    6.48    7.40   10.66  69.86  73.78  86.95 pr:    460.15, r:     460.15
UM TTTSOLUTION  2:   9 414(sub) 16(all), aP(31, 0)    6.44   10.68   14.63  70.76  85.62  73.50 pr:    911.68, r:     911.68
UM TTTSOLUTION  3:  10 478(sub) 16(all), aP(31, 0)    6.48   14.78   14.81  81.11  78.01  81.72 pr:   1361.42, r:    1361.42
UM TTTSOLUTION  4:  11 455(sub) 16(all), aP(31, 0)    9.59   10.53   20.01  85.40  83.28  65.13 pr:   1819.15, r:    1819.15
UM TTTSOLUTION  5:  12 395(sub) 16(all), aP(31, 0)    9.33   17.47   18.88  65.83  82.81  84.36 pr:   2780.14, r:    2780.14
UM TTTSOLUTION  6:  13 362(sub) 14(all), aP(44, 0)    2.41    5.00    9.57  91.86  91.60  96.88 pr:    114.36, r:     114.36
UM TTTSOLUTION  7:  14 372(sub) 14(all), aP(44, 0)    5.34    6.80    9.98  91.67  95.28 106.26 pr:    346.09, r:     346.09
Peak table: 500(sub) 16(all)
Best cell:   438 indexed, Niggli aP(31, 0):     6.48     7.40    10.66    69.86    73.78    86.95 prim:    460.15, red:     460.15
UM TTTSOLUTION  1:  15 492(sub) 16(all), aP(31, 0)    6.44    7.34   10.68  70.90  73.47  85.51 pr:    457.39, r:     457.39
UM TTTSOLUTION  2:  16 469(sub) 16(all), aP(31, 0)    9.48   10.09   10.71  84.13  64.43  82.65 pr:    914.96, r:     914.96
UM TTTSOLUTION  3:  17 478(sub) 16(all), aP(31, 0)    6.48   14.78   14.81  81.11  78.01  81.72 pr:   1361.42, r:    1361.42
UM TTTSOLUTION  4:  18 455(sub) 16(all), aP(31, 0)    9.59   10.53   20.01  85.40  83.28  65.13 pr:   1819.15, r:    1819.15
UM TTTSOLUTION  5:  19 395(sub) 16(all), aP(31, 0)    9.33   17.47   18.88  65.83  82.81  84.36 pr:   2780.14, r:    2780.14
UM TTTSOLUTION  6:  20 362(sub) 14(all), aP(44, 0)    2.41    5.00    9.57  91.86  91.60  96.88 pr:    114.36, r:     114.36
UM TTTSOLUTION  7:  21 372(sub) 14(all), aP(44, 0)    5.34    6.80    9.98  91.67  95.28 106.26 pr:    346.09, r:     346.09
Peak table: 500(sub) 16(all)
Best cell:   492 indexed, Niggli aP(31, 0):     6.44     7.34    10.68    70.90    73.47    85.51 prim:    457.39, red:     457.39
UM TTTSOLUTION  1:  22 492(sub) 16(all), aP(31, 0)    6.44    7.34   10.68  70.90  73.47  85.51 pr:    457.39, r:     457.39
UM TTTSOLUTION  2:  23 469(sub) 16(all), aP(31, 0)    9.48   10.09   10.71  84.13  64.43  82.65 pr:    914.96, r:     914.96
UM TTTSOLUTION  3:  24 478(sub) 16(all), aP(31, 0)    6.48   14.78   14.81  81.11  78.01  81.72 pr:   1361.42, r:    1361.42
UM TTTSOLUTION  4:  25 455(sub) 16(all), aP(31, 0)    9.59   10.53   20.01  85.40  83.28  65.13 pr:   1819.15, r:    1819.15
UM TTTSOLUTION  5:  26 395(sub) 16(all), aP(31, 0)    9.33   17.47   18.88  65.83  82.81  84.36 pr:   2780.14, r:    2780.14
UM TTTSOLUTION  6:  27 362(sub) 14(all), aP(44, 0)    2.41    5.00    9.57  91.86  91.60  96.88 pr:    114.36, r:     114.36
UM TTTSOLUTION  7:  28 372(sub) 14(all), aP(44, 0)    5.34    6.80    9.98  91.67  95.28 106.26 pr:    346.09, r:     346.09
Peak table: 500(sub) 16(all)
Best cell:   492 indexed, Niggli aP(31, 0):     6.44     7.34    10.68    70.90    73.47    85.51 prim:    457.39, red:     457.39
UM TTTSOLUTION  1:  29 492(sub) 16(all), aP(31, 0)    6.44    7.34   10.68  70.90  73.47  85.51 pr:    457.39, r:     457.39
UM TTTSOLUTION  2:  30 469(sub) 16(all), aP(31, 0)    9.48   10.09   10.71  84.13  64.43  82.65 pr:    914.96, r:     914.96
UM TTTSOLUTION  3:  31 478(sub) 16(all), aP(31, 0)    6.48   14.78   14.81  81.11  78.01  81.72 pr:   1361.42, r:    1361.42
UM TTTSOLUTION  4:  32 455(sub) 16(all), aP(31, 0)    9.59   10.53   20.01  85.40  83.28  65.13 pr:   1819.15, r:    1819.15
UM TTTSOLUTION  5:  33 395(sub) 16(all), aP(31, 0)    9.33   17.47   18.88  65.83  82.81  84.36 pr:   2780.14, r:    2780.14
UM TTTSOLUTION  6:  34 362(sub) 14(all), aP(44, 0)    2.41    5.00    9.57  91.86  91.60  96.88 pr:    114.36, r:     114.36
UM TTTSOLUTION  7:  35 372(sub) 14(all), aP(44, 0)    5.34    6.80    9.98  91.67  95.28 106.26 pr:    346.09, r:     346.09
Peak table: 500(sub) 16(all)
Best cell:   492 indexed, Niggli aP(31, 0):     6.44     7.34    10.68    70.90    73.47    85.51 prim:    457.39, red:     457.39
UM TTTSOLUTION  1:  36 492(sub) 16(all), aP(31, 0)    6.44    7.34   10.68  70.90  73.47  85.51 pr:    457.39, r:     457.39
UM TTTSOLUTION  2:  37 469(sub) 16(all), aP(31, 0)    9.48   10.09   10.71  84.13  64.43  82.65 pr:    914.96, r:     914.96
UM TTTSOLUTION  3:  38 478(sub) 16(all), aP(31, 0)    6.48   14.78   14.81  81.11  78.01  81.72 pr:   1361.42, r:    1361.42
UM TTTSOLUTION  4:  39 455(sub) 16(all), aP(31, 0)    9.59   10.53   20.01  85.40  83.28  65.13 pr:   1819.15, r:    1819.15
UM TTTSOLUTION  5:  40 395(sub) 16(all), aP(31, 0)    9.33   17.47   18.88  65.83  82.81  84.36 pr:   2780.14, r:    2780.14
UM TTTSOLUTION  6:  41 362(sub) 14(all), aP(44, 0)    2.41    5.00    9.57  91.86  91.60  96.88 pr:    114.36, r:     114.36
UM TTTSOLUTION  7:  42 372(sub) 14(all), aP(44, 0)    5.34    6.80    9.98  91.67  95.28 106.26 pr:    346.09, r:     346.09
Peak table: 500(sub) 16(all)
Best cell:   492 indexed, Niggli aP(31, 0):     6.44     7.34    10.68    70.90    73.47    85.51 prim:    457.39, red:     457.39
Make subset: 0.00008
Make T-vectors: 0.04816
Make unit cell: 0.13688
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002564    0.002238   -0.002076   (  0.000336    0.000069    0.000035 )
       0.002474   -0.002760   -0.000228   (  0.000289    0.000060    0.000030 )
      -0.001965   -0.000677   -0.001524   (  0.000144    0.000030    0.000015 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000001    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(13)  7.41(19) 10.63(18)       
      69(2)     74(2)     88(2)     
      V = 459(17) 
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002515    0.002423   -0.002126   (  0.000047    0.000185    0.000047 )
       0.002441   -0.002635   -0.000262   (  0.000028    0.000111    0.000028 )
      -0.001974   -0.000645   -0.001533   (  0.000013    0.000052    0.000013 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000001    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(13)  7.41(19) 10.63(18)       
      69(2)     74(2)     88(2)     
      V = 459(17) 
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002515    0.002423   -0.002126   (  0.000047    0.000185    0.000047 )
       0.002441   -0.002635   -0.000262   (  0.000028    0.000111    0.000028 )
      -0.001974   -0.000645   -0.001533   (  0.000013    0.000052    0.000013 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000001    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(13)  7.41(19) 10.63(18)       
      69(2)     74(2)     88(2)     
      V = 459(17) 
Primitive unit cell refinement
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
   UB - matrix:
       0.002515    0.002423   -0.002126   (  0.000047    0.000185    0.000047 )
       0.002441   -0.002635   -0.000262   (  0.000028    0.000111    0.000028 )
      -0.001974   -0.000645   -0.001533   (  0.000013    0.000052    0.000013 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000001    0.000000 )
       0.000001    0.000013   -0.000003   (  0.000001    0.000001    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.50(13)  7.41(19) 10.63(18)       
      69(2)     74(2)     88(2)     
      V = 459(17) 
   UB - matrix:
       0.002515   -0.000297    0.002126   (  0.000047    0.000139    0.000047 )
       0.002441    0.002897    0.000262   (  0.000028    0.000083    0.000028 )
      -0.001974    0.002178    0.001533   (  0.000013    0.000039    0.000013 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000013    0.000003   (  0.000000    0.000001    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 16 (total:16,skipped:0) (100.00%)
    unit cell:
        6.50(10)   7.41(14) 10.6(2)       
      110(2)     104(2)     92(1)   
      V = 459(15) 
   UB - matrix:
       0.002475   -0.000388    0.002164   (  0.000027    0.000079    0.000027 )
       0.002414    0.002832    0.000278   (  0.000024    0.000071    0.000024 )
      -0.002009    0.002074    0.001567   (  0.000014    0.000040    0.000014 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
    unit cell:
        6.52(8)   7.55(11) 10.23(12)       
      109(1)    104(1)     92(1)     
      V = 460(11) 
   UB - matrix:
       0.002475   -0.000388    0.002164   (  0.000027    0.000079    0.000027 )
       0.002414    0.002832    0.000278   (  0.000024    0.000071    0.000024 )
      -0.002009    0.002074    0.001567   (  0.000014    0.000040    0.000014 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
    unit cell:
        6.52(8)   7.55(11) 10.23(12)       
      109(1)    104(1)     92(1)     
      V = 460(11) 
   UB - matrix:
       0.002475   -0.000388    0.002164   (  0.000027    0.000079    0.000027 )
       0.002414    0.002832    0.000278   (  0.000024    0.000071    0.000024 )
      -0.002009    0.002074    0.001567   (  0.000014    0.000040    0.000014 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
    unit cell:
        6.52(8)   7.55(11) 10.23(12)       
      109(1)    104(1)     92(1)     
      V = 460(11) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:42 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:42 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 155 peaks in the peak location table
155 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 12:55:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
24 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 1726743342!
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:   1 241(sub) 16(all), aP(44, 0)    7.52    9.09    9.67  94.65  95.20 111.91 pr:    605.78, r:     605.78
UM TTTSOLUTION  2:   2 252(sub) 16(all), aP(31, 0)   22.44   22.74   23.95  66.94  82.05  78.87 pr:  11005.88, r:   11005.88
UM TTTSOLUTION  3:   3 216(sub) 16(all), aP(44, 0)   22.47   22.71   41.06  97.33 101.48 101.93 pr:  19783.62, r:   19783.62
UM TTTSOLUTION  4:   4 248(sub) 16(all), aP(44, 0)   35.01   41.36   44.02  96.60  96.76  99.78 pr:  61774.31, r:   61774.31
UM TTTSOLUTION  5:   5 203(sub) 14(all), aP(31, 0)    9.27   11.98   16.96  72.79  75.46  83.36 pr:   1740.08, r:    1740.08
UM TTTSOLUTION  6:   6 223(sub) 14(all), aP(31, 0)    9.11   11.86   20.66  83.69  89.69  83.84 pr:   2206.38, r:    2206.38
UM TTTSOLUTION  7:   7 212(sub) 14(all), aP(44, 0)    9.26   11.91   23.71 101.02 101.20  96.02 pr:   2488.69, r:    2488.69
Peak table: 500(sub) 24(all)
Best cell:   241 indexed, Niggli aP(44, 0):     7.52     9.09     9.67    94.65    95.20   111.91 prim:    605.78, red:     605.78
UM TTTSOLUTION  1:   8 316(sub) 24(all), aP(44, 0)    6.54    8.42   10.68 110.39 104.66  91.50 pr:    529.46, r:     529.46
UM TTTSOLUTION  2:   9 316(sub) 24(all), aP(44, 0)    6.59    8.75   10.68 108.94 104.78  93.45 pr:    556.53, r:     556.53
UM TTTSOLUTION  3:  10 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  4:  11 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  5:  12 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  13 239(sub) 16(all), mC(27, 2)  138.16    6.63  112.16  90.31 108.93  89.88 pr:  48559.38, r:   97118.77
UM TTTSOLUTION  7:  14 252(sub) 16(all), aP(31, 0)   22.44   22.74   23.95  66.94  82.05  78.87 pr:  11005.88, r:   11005.88
Peak table: 500(sub) 24(all)
Best cell:   316 indexed, Niggli aP(44, 0):     6.54     8.42    10.68   110.39   104.66    91.50 prim:    529.46, red:     529.46
UM TTTSOLUTION  1:  15 316(sub) 24(all), aP(44, 0)    6.54    8.42   10.68 110.39 104.66  91.50 pr:    529.46, r:     529.46
UM TTTSOLUTION  2:  16 316(sub) 24(all), aP(44, 0)    6.59    8.75   10.68 108.94 104.78  93.45 pr:    556.53, r:     556.53
UM TTTSOLUTION  3:  17 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  4:  18 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  5:  19 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  20 288(sub) 16(all), aP(44, 0)    6.63    8.99   14.93 106.97  97.37  94.90 pr:    837.17, r:     837.17
UM TTTSOLUTION  7:  21 304(sub) 16(all), aP(31, 0)    6.56    8.24   26.29  82.74  89.50  88.46 pr:   1409.54, r:    1409.54
Peak table: 500(sub) 24(all)
Best cell:   316 indexed, Niggli aP(44, 0):     6.54     8.42    10.68   110.39   104.66    91.50 prim:    529.46, red:     529.46
UM TTTSOLUTION  1:  22 316(sub) 24(all), aP(44, 0)    6.54    8.42   10.68 110.39 104.66  91.50 pr:    529.46, r:     529.46
UM TTTSOLUTION  2:  23 316(sub) 24(all), aP(44, 0)    6.59    8.75   10.68 108.94 104.78  93.45 pr:    556.53, r:     556.53
UM TTTSOLUTION  3:  24 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  4:  25 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  5:  26 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  27 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
UM TTTSOLUTION  7:  28 310(sub) 16(all), aP(44, 0)    6.63    9.00   14.94 106.38  97.53  94.83 pr:    841.16, r:     841.16
Peak table: 500(sub) 24(all)
Best cell:   316 indexed, Niggli aP(44, 0):     6.54     8.42    10.68   110.39   104.66    91.50 prim:    529.46, red:     529.46
UM TTTSOLUTION  1:  29 349(sub) 24(all), aP(44, 0)    6.53    8.26   10.67 110.94 104.70  90.66 pr:    516.46, r:     516.46
UM TTTSOLUTION  2:  30 316(sub) 24(all), aP(44, 0)    6.59    8.75   10.68 108.94 104.78  93.45 pr:    556.53, r:     556.53
UM TTTSOLUTION  3:  31 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  4:  32 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  5:  33 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  34 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
UM TTTSOLUTION  7:  35 290(sub) 16(all), aP(44, 0)    6.55   31.65   62.36  91.97  92.90  94.16 pr:  12871.45, r:   12871.45
Peak table: 500(sub) 24(all)
Best cell:   349 indexed, Niggli aP(44, 0):     6.53     8.26    10.67   110.94   104.70    90.66 prim:    516.46, red:     516.46
UM TTTSOLUTION  1:  36 349(sub) 24(all), aP(44, 0)    6.53    8.26   10.67 110.94 104.70  90.66 pr:    516.46, r:     516.46
UM TTTSOLUTION  2:  37 316(sub) 24(all), aP(44, 0)    6.59    8.75   10.68 108.94 104.78  93.45 pr:    556.53, r:     556.53
UM TTTSOLUTION  3:  38 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  4:  39 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  5:  40 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  41 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
UM TTTSOLUTION  7:  42 290(sub) 16(all), aP(44, 0)    6.55   31.65   62.36  91.97  92.90  94.16 pr:  12871.45, r:   12871.45
Peak table: 500(sub) 24(all)
Best cell:   349 indexed, Niggli aP(44, 0):     6.53     8.26    10.67   110.94   104.70    90.66 prim:    516.46, red:     516.46
UM TTTSOLUTION  1:  43 349(sub) 24(all), aP(44, 0)    6.53    8.26   10.67 110.94 104.70  90.66 pr:    516.46, r:     516.46
UM TTTSOLUTION  2:  44 316(sub) 24(all), aP(44, 0)    6.59    8.75   10.68 108.94 104.78  93.45 pr:    556.53, r:     556.53
UM TTTSOLUTION  3:  45 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  4:  46 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  5:  47 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  48 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
UM TTTSOLUTION  7:  49 290(sub) 16(all), aP(44, 0)    6.55   31.65   62.36  91.97  92.90  94.16 pr:  12871.45, r:   12871.45
Peak table: 500(sub) 24(all)
Best cell:   349 indexed, Niggli aP(44, 0):     6.53     8.26    10.67   110.94   104.70    90.66 prim:    516.46, red:     516.46
UM TTTSOLUTION  1:  50 316(sub) 24(all), aP(44, 0)    6.59    8.75   10.68 108.94 104.78  93.45 pr:    556.53, r:     556.53
UM TTTSOLUTION  2:  51 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  3:  52 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  4:  53 421(sub) 18(all), mI(41, 2)    6.54    8.14   18.85  89.11  93.50  90.77 pr:    500.92, r:    1001.85
UM TTTSOLUTION  5:  54 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  55 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
UM TTTSOLUTION  7:  56 338(sub) 14(all), aP(44, 0)    6.54    8.21   12.31 101.38  91.61  90.88 pr:    646.91, r:     646.91
Peak table: 500(sub) 24(all)
Best cell:   316 indexed, Niggli aP(44, 0):     6.59     8.75    10.68   108.94   104.78    93.45 prim:    556.53, red:     556.53
UM TTTSOLUTION  1:  57 419(sub) 20(all), mI(41, 2)    6.55    8.15   18.82  89.13  93.43  90.98 pr:    501.51, r:    1003.02
UM TTTSOLUTION  2:  58 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  3:  59 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  4:  60 421(sub) 18(all), mI(41, 2)    6.54    8.14   18.85  89.11  93.50  90.77 pr:    500.92, r:    1001.85
UM TTTSOLUTION  5:  61 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  62 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
UM TTTSOLUTION  7:  63 338(sub) 14(all), aP(44, 0)    6.54    8.21   12.31 101.38  91.61  90.88 pr:    646.91, r:     646.91
Peak table: 500(sub) 24(all)
Best cell:   419 indexed, Niggli mI(41, 2):     6.55     8.15    18.82    89.13    93.43    90.98 prim:    501.51, red:    1003.02
UM TTTSOLUTION  1:  64 419(sub) 20(all), mI(41, 2)    6.55    8.15   18.82  89.13  93.43  90.98 pr:    501.51, r:    1003.02
UM TTTSOLUTION  2:  65 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  3:  66 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  4:  67 421(sub) 18(all), mI(41, 2)    6.54    8.14   18.85  89.11  93.50  90.77 pr:    500.92, r:    1001.85
UM TTTSOLUTION  5:  68 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  69 310(sub) 16(all), mI(43, 2)    6.53  117.18   10.67  89.59 104.73  89.90 pr:   3947.96, r:    7895.91
UM TTTSOLUTION  7:  70 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
Peak table: 500(sub) 24(all)
Best cell:   419 indexed, Niggli mI(41, 2):     6.55     8.15    18.82    89.13    93.43    90.98 prim:    501.51, red:    1003.02
UM TTTSOLUTION  1:  71 419(sub) 20(all), mI(41, 2)    6.55    8.15   18.82  89.13  93.43  90.98 pr:    501.51, r:    1003.02
UM TTTSOLUTION  2:  72 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  3:  73 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  4:  74 421(sub) 18(all), mI(41, 2)    6.54    8.14   18.85  89.11  93.50  90.77 pr:    500.92, r:    1001.85
UM TTTSOLUTION  5:  75 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  76 310(sub) 16(all), mI(43, 2)    6.53  117.18   10.67  89.59 104.73  89.90 pr:   3947.96, r:    7895.91
UM TTTSOLUTION  7:  77 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
Peak table: 500(sub) 24(all)
Best cell:   419 indexed, Niggli mI(41, 2):     6.55     8.15    18.82    89.13    93.43    90.98 prim:    501.51, red:    1003.02
UM TTTSOLUTION  1:  78 419(sub) 20(all), mI(41, 2)    6.55    8.15   18.82  89.13  93.43  90.98 pr:    501.51, r:    1003.02
UM TTTSOLUTION  2:  79 340(sub) 20(all), mC(30, 2)    8.93  222.69    6.70  89.13  96.45  89.66 pr:   6616.44, r:   13232.88
UM TTTSOLUTION  3:  80 308(sub) 20(all), aP(44, 0)    6.50   15.60   33.45  90.72  94.51 100.23 pr:   3325.61, r:    3325.61
UM TTTSOLUTION  4:  81 421(sub) 18(all), mI(41, 2)    6.54    8.14   18.85  89.11  93.50  90.77 pr:    500.92, r:    1001.85
UM TTTSOLUTION  5:  82 310(sub) 16(all), oP(32, 3)    6.58   86.32  112.13  89.66  89.49  89.98 pr:  63654.92, r:   63654.92
UM TTTSOLUTION  6:  83 310(sub) 16(all), mI(43, 2)    6.53  117.18   10.67  89.59 104.73  89.90 pr:   3947.96, r:    7895.91
UM TTTSOLUTION  7:  84 310(sub) 16(all), mC(28, 2)   10.69  174.08   10.99  89.04  92.97  89.12 pr:  10209.14, r:   20418.27
Peak table: 500(sub) 24(all)
Best cell:   419 indexed, Niggli mI(41, 2):     6.55     8.15    18.82    89.13    93.43    90.98 prim:    501.51, red:    1003.02
Make subset: 0.00009
Make T-vectors: 0.07435
Make unit cell: 0.22035
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
   UB - matrix:
      -0.002514    0.000315    0.002128   (  0.000027    0.000079    0.000027 )
      -0.002343   -0.002625    0.000343   (  0.000024    0.000071    0.000024 )
       0.002025   -0.002040    0.001579   (  0.000014    0.000040    0.000014 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(8)  8.21(14) 10.75(13)       
      67(1)    74(1)     89(1)     
      V = 508(13) 
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
   UB - matrix:
      -0.002533    0.000259    0.002111   (  0.000023    0.000074    0.000025 )
      -0.002344   -0.002618    0.000350   (  0.000022    0.000074    0.000025 )
       0.002015   -0.002073    0.001570   (  0.000008    0.000027    0.000009 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(8)  8.21(14) 10.75(13)       
      67(1)    74(1)     89(1)     
      V = 508(13) 
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
   UB - matrix:
      -0.002533    0.000259    0.002111   (  0.000023    0.000074    0.000025 )
      -0.002344   -0.002618    0.000350   (  0.000022    0.000074    0.000025 )
       0.002015   -0.002073    0.001570   (  0.000008    0.000027    0.000009 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(8)  8.21(14) 10.75(13)       
      67(1)    74(1)     89(1)     
      V = 508(13) 
Primitive unit cell refinement
UB fit with 24 obs out of 24 (total:24,skipped:0) (100.00%)
   UB - matrix:
      -0.002533    0.000259    0.002111   (  0.000023    0.000074    0.000025 )
      -0.002344   -0.002618    0.000350   (  0.000022    0.000074    0.000025 )
       0.002015   -0.002073    0.001570   (  0.000008    0.000027    0.000009 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000011   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.55(8)  8.21(14) 10.75(13)       
      67(1)    74(1)     89(1)     
      V = 508(13) 
   No constraint
   UB - matrix:
       0.001451    0.001387   -0.001066   (  0.000027    0.000066    0.000009 )
       0.002139   -0.002367   -0.000183   (  0.000030    0.000075    0.000011 )
      -0.002810   -0.001261   -0.000788   (  0.000011    0.000027    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:
       0.001451    0.001387   -0.001066   (  0.000027    0.000066    0.000009 )
       0.002139   -0.002367   -0.000183   (  0.000030    0.000075    0.000011 )
      -0.002810   -0.001261   -0.000788   (  0.000011    0.000027    0.000004 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000031    0.000001    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000001    0.000049    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000001 )
UB fit with 20 obs out of 24 (total:24,skipped:0) (83.33%)
    unit cell:
       6.59(8)  8.32(14) 18.78(19)       
      89(1)    93.1(9)   92(1)     
      V = 1027(20) 
    unit cell:
       7(7)  8(20) 19(7)       
      89(7) 93(9)  91(7) 
      V = 1027(2000) 
   No constraint
   UB - matrix:
       0.001417    0.001417   -0.001074   (  0.000034    0.000081    0.000012 )
       0.002240   -0.002619   -0.000150   (  0.000032    0.000076    0.000011 )
      -0.002802   -0.001273   -0.000786   (  0.000017    0.000041    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001417    0.001417   -0.001074   (  0.000034    0.000081    0.000012 )
       0.002240   -0.002619   -0.000150   (  0.000032    0.000076    0.000011 )
      -0.002802   -0.001273   -0.000786   (  0.000017    0.000041    0.000006 )
   M - matrix:
       0.000016   -0.000003    0.000001   (  0.000002    0.000005    0.000001 )
      -0.000003    0.000017   -0.000001   (  0.000005    0.000012    0.000002 )
       0.000001   -0.000001    0.000002   (  0.000001    0.000002    0.000000 )
UB fit with 29 obs out of 29 (total:29,skipped:0) (100.00%)
    unit cell:
       6.52(8)  7.76(13) 18.8(2)       
      88(1)    94(1)     89(1)   
      V = 948(20) 
    unit cell:
       7.0(7)  7(3)  20(2)        
      80(20)  96(11) 80(20) 
      V = 948(400) 
   No constraint
   UB - matrix:
       0.001417    0.001417   -0.001074   (  0.000034    0.000081    0.000012 )
       0.002240   -0.002619   -0.000150   (  0.000032    0.000076    0.000011 )
      -0.002802   -0.001273   -0.000786   (  0.000017    0.000041    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001417    0.001417   -0.001074   (  0.000034    0.000081    0.000012 )
       0.002240   -0.002619   -0.000150   (  0.000032    0.000076    0.000011 )
      -0.002802   -0.001273   -0.000786   (  0.000017    0.000041    0.000006 )
   M - matrix:
       0.000016   -0.000003    0.000001   (  0.000002    0.000005    0.000001 )
      -0.000003    0.000017   -0.000001   (  0.000005    0.000012    0.000002 )
       0.000001   -0.000001    0.000002   (  0.000001    0.000002    0.000000 )
UB fit with 29 obs out of 29 (total:29,skipped:0) (100.00%)
    unit cell:
       6.52(8)  7.76(13) 18.8(2)       
      88(1)    94(1)     89(1)   
      V = 948(20) 
    unit cell:
       7.0(7)  7(3)  20(2)        
      80(20)  96(11) 80(20) 
      V = 948(400) 
   No constraint
   UB - matrix:
       0.001417    0.001417   -0.001074   (  0.000034    0.000081    0.000012 )
       0.002240   -0.002619   -0.000150   (  0.000032    0.000076    0.000011 )
      -0.002802   -0.001273   -0.000786   (  0.000017    0.000041    0.000006 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001417    0.001417   -0.001074   (  0.000034    0.000081    0.000012 )
       0.002240   -0.002619   -0.000150   (  0.000032    0.000076    0.000011 )
      -0.002802   -0.001273   -0.000786   (  0.000017    0.000041    0.000006 )
   M - matrix:
       0.000016   -0.000003    0.000001   (  0.000002    0.000005    0.000001 )
      -0.000003    0.000017   -0.000001   (  0.000005    0.000012    0.000002 )
       0.000001   -0.000001    0.000002   (  0.000001    0.000002    0.000000 )
UB fit with 29 obs out of 29 (total:29,skipped:0) (100.00%)
    unit cell:
       6.52(8)  7.76(13) 18.8(2)       
      88(1)    94(1)     89(1)   
      V = 948(20) 
    unit cell:
       7.0(7)  7(3)  20(2)        
      80(20)  96(11) 80(20) 
      V = 948(400) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:43 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:43 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 173 peaks in the peak location table
173 peak locations are merged to 35 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 35 unindexed peaks to the CrysAlis peak table (35 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:43 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726743343!
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:   1 445(sub) 46(all), aP(44, 0)    6.55    8.54   10.60 112.22 104.50  91.58 pr:    526.37, r:     526.37
UM TTTSOLUTION  2:   2 402(sub) 42(all), aP(44, 0)    5.36    5.60    9.33  91.64  92.32 106.29 pr:    268.56, r:     268.56
UM TTTSOLUTION  3:   3 345(sub) 42(all), aP(31, 0)    6.01    9.11   15.58  88.25  88.84  85.12 pr:    849.73, r:     849.73
UM TTTSOLUTION  4:   4 366(sub) 38(all), aP(44, 0)    4.60    5.19    5.65 103.82  93.63  90.27 pr:    130.87, r:     130.87
UM TTTSOLUTION  5:   5 350(sub) 38(all), aP(31, 0)    4.92    5.76    5.94  70.63  73.30  72.28 pr:    148.14, r:     148.14
UM TTTSOLUTION  6:   6 352(sub) 38(all), aP(44, 0)    5.50    5.99   10.20 100.18  95.08 107.07 pr:    312.25, r:     312.25
UM TTTSOLUTION  7:   7 323(sub) 38(all), aP(31, 0)    9.04   11.14   15.39  77.24  86.91  81.66 pr:   1495.33, r:    1495.33
Peak table: 500(sub) 46(all)
Best cell:   445 indexed, Niggli aP(44, 0):     6.55     8.54    10.60   112.22   104.50    91.58 prim:    526.37, red:     526.37
UM TTTSOLUTION  1:   8 445(sub) 46(all), aP(44, 0)    6.55    8.54   10.60 112.22 104.50  91.58 pr:    526.37, r:     526.37
UM TTTSOLUTION  2:   9 430(sub) 46(all), aP(44, 0)    8.53   10.86   13.14 109.54  92.27 111.90 pr:   1044.58, r:    1044.58
UM TTTSOLUTION  3:  10 402(sub) 42(all), aP(44, 0)    5.36    5.60    9.33  91.64  92.32 106.29 pr:    268.56, r:     268.56
UM TTTSOLUTION  4:  11 345(sub) 42(all), aP(31, 0)    6.01    9.11   15.58  88.25  88.84  85.12 pr:    849.73, r:     849.73
UM TTTSOLUTION  5:  12 371(sub) 42(all), aP(31, 0)   10.66   10.66   14.79  76.80  80.38  80.36 pr:   1599.38, r:    1599.38
UM TTTSOLUTION  6:  13 366(sub) 38(all), aP(44, 0)    4.60    5.19    5.65 103.82  93.63  90.27 pr:    130.87, r:     130.87
UM TTTSOLUTION  7:  14 352(sub) 38(all), aP(44, 0)    5.50    5.99   10.20 100.18  95.08 107.07 pr:    312.25, r:     312.25
Peak table: 500(sub) 46(all)
Best cell:   445 indexed, Niggli aP(44, 0):     6.55     8.54    10.60   112.22   104.50    91.58 prim:    526.37, red:     526.37
UM TTTSOLUTION  1:  15 445(sub) 46(all), aP(44, 0)    6.55    8.54   10.60 112.22 104.50  91.58 pr:    526.37, r:     526.37
UM TTTSOLUTION  2:  16 430(sub) 46(all), aP(44, 0)    8.53   10.86   13.14 109.54  92.27 111.90 pr:   1044.58, r:    1044.58
UM TTTSOLUTION  3:  17 402(sub) 42(all), aP(44, 0)    5.36    5.60    9.33  91.64  92.32 106.29 pr:    268.56, r:     268.56
UM TTTSOLUTION  4:  18 345(sub) 42(all), aP(31, 0)    6.01    9.11   15.58  88.25  88.84  85.12 pr:    849.73, r:     849.73
UM TTTSOLUTION  5:  19 371(sub) 42(all), aP(31, 0)   10.66   10.66   14.79  76.80  80.38  80.36 pr:   1599.38, r:    1599.38
UM TTTSOLUTION  6:  20 366(sub) 38(all), aP(44, 0)    4.60    5.19    5.65 103.82  93.63  90.27 pr:    130.87, r:     130.87
UM TTTSOLUTION  7:  21 352(sub) 38(all), aP(44, 0)    5.50    5.99   10.20 100.18  95.08 107.07 pr:    312.25, r:     312.25
Peak table: 500(sub) 46(all)
Best cell:   445 indexed, Niggli aP(44, 0):     6.55     8.54    10.60   112.22   104.50    91.58 prim:    526.37, red:     526.37
UM TTTSOLUTION  1:  22 445(sub) 46(all), aP(44, 0)    6.55    8.54   10.60 112.22 104.50  91.58 pr:    526.37, r:     526.37
UM TTTSOLUTION  2:  23 430(sub) 46(all), aP(44, 0)    8.53   10.86   13.14 109.54  92.27 111.90 pr:   1044.58, r:    1044.58
UM TTTSOLUTION  3:  24 402(sub) 42(all), aP(44, 0)    5.36    5.60    9.33  91.64  92.32 106.29 pr:    268.56, r:     268.56
UM TTTSOLUTION  4:  25 345(sub) 42(all), aP(31, 0)    6.01    9.11   15.58  88.25  88.84  85.12 pr:    849.73, r:     849.73
UM TTTSOLUTION  5:  26 414(sub) 42(all), aP(31, 0)   10.53   10.59   14.76  76.14  79.51  81.42 pr:   1561.14, r:    1561.14
UM TTTSOLUTION  6:  27 366(sub) 38(all), aP(44, 0)    4.60    5.19    5.65 103.82  93.63  90.27 pr:    130.87, r:     130.87
UM TTTSOLUTION  7:  28 352(sub) 38(all), aP(44, 0)    5.50    5.99   10.20 100.18  95.08 107.07 pr:    312.25, r:     312.25
Peak table: 500(sub) 46(all)
Best cell:   445 indexed, Niggli aP(44, 0):     6.55     8.54    10.60   112.22   104.50    91.58 prim:    526.37, red:     526.37
Make subset: 0.00013
Make T-vectors: 0.02733
Make unit cell: 0.09540
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002539   -0.002325   -0.002107   (  0.000034    0.000081    0.000012 )
      -0.002321    0.002165   -0.000379   (  0.000032    0.000076    0.000011 )
       0.002033    0.000428   -0.001588   (  0.000017    0.000041    0.000006 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   8.46(10) 10.60(7)       
      111.8(8)  104.7(6)   91.0(8)  
      V = 522(9) 
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002546   -0.002302   -0.002101   (  0.000013    0.000060    0.000017 )
      -0.002325    0.002211   -0.000368   (  0.000010    0.000047    0.000013 )
       0.002032    0.000437   -0.001586   (  0.000005    0.000023    0.000007 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   8.46(10) 10.60(7)       
      111.8(8)  104.7(6)   91.0(8)  
      V = 522(9) 
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002546   -0.002302   -0.002101   (  0.000013    0.000060    0.000017 )
      -0.002325    0.002211   -0.000368   (  0.000010    0.000047    0.000013 )
       0.002032    0.000437   -0.001586   (  0.000005    0.000023    0.000007 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   8.46(10) 10.60(7)       
      111.8(8)  104.7(6)   91.0(8)  
      V = 522(9) 
Primitive unit cell refinement
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002546   -0.002302   -0.002101   (  0.000013    0.000060    0.000017 )
      -0.002325    0.002211   -0.000368   (  0.000010    0.000047    0.000013 )
       0.002032    0.000437   -0.001586   (  0.000005    0.000023    0.000007 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000010    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.53(6)   8.46(10) 10.60(7)       
      111.8(8)  104.7(6)   91.0(8)  
      V = 522(9) 
   UB - matrix:
      -0.002546   -0.002302   -0.002101   (  0.000013    0.000060    0.000017 )
      -0.002325    0.002211   -0.000368   (  0.000010    0.000047    0.000013 )
       0.002032    0.000437   -0.001586   (  0.000005    0.000023    0.000007 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    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 46 obs out of 46 (total:46,skipped:0) (100.00%)
    unit cell:
        6.53(6)   8.46(10) 10.60(7)       
      111.8(8)  104.7(6)   91.0(8)  
      V = 522(9) 
   UB - matrix:
      -0.002499   -0.002458   -0.002141   (  0.000017    0.000073    0.000019 )
      -0.002363    0.002370   -0.000325   (  0.000016    0.000067    0.000017 )
       0.002029    0.000439   -0.001585   (  0.000009    0.000036    0.000009 )
   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 )
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
    unit cell:
        6.53(7)   8.00(12) 10.60(9)       
      114(1)    104.6(8)   90(1)    
      V = 489(10) 
   UB - matrix:
      -0.002499   -0.002458   -0.002141   (  0.000017    0.000073    0.000019 )
      -0.002363    0.002370   -0.000325   (  0.000016    0.000067    0.000017 )
       0.002029    0.000439   -0.001585   (  0.000009    0.000036    0.000009 )
   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 )
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
    unit cell:
        6.53(7)   8.00(12) 10.60(9)       
      114(1)    104.6(8)   90(1)    
      V = 489(10) 
   UB - matrix:
      -0.002499   -0.002458   -0.002141   (  0.000017    0.000073    0.000019 )
      -0.002363    0.002370   -0.000325   (  0.000016    0.000067    0.000017 )
       0.002029    0.000439   -0.001585   (  0.000009    0.000036    0.000009 )
   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 )
UB fit with 35 obs out of 35 (total:35,skipped:0) (100.00%)
    unit cell:
        6.53(7)   8.00(12) 10.60(9)       
      114(1)    104.6(8)   90(1)    
      V = 489(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:43 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:43 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 192 peaks in the peak location table
192 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 12:55:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
34 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 1726743343!
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:   1 402(sub) 34(all), aP(31, 0)    7.99   10.27   13.11  74.87  89.36  69.77 pr:    970.34, r:     970.34
UM TTTSOLUTION  2:   2 335(sub) 34(all), aP(31, 0)    8.08   13.58   14.37  89.97  76.89  73.95 pr:   1472.14, r:    1472.14
UM TTTSOLUTION  3:   3 342(sub) 34(all), aP(44, 0)   10.68   13.80   17.20  91.86 100.12 104.05 pr:   2412.56, r:    2412.56
UM TTTSOLUTION  4:   4 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  5:   5 323(sub) 32(all), aP(31, 0)   13.83   14.47   20.18  74.67  77.88  83.18 pr:   3800.60, r:    3800.60
UM TTTSOLUTION  6:   6 281(sub) 30(all), mC(14, 2)    6.55    8.07    9.38  90.68  93.14  89.27 pr:    247.42, r:     494.85
UM TTTSOLUTION  7:   7 342(sub) 30(all), mI(41, 2)    6.54    8.08   18.75  89.06  93.57  90.27 pr:    494.47, r:     988.94
Peak table: 500(sub) 34(all)
Best cell:   402 indexed, Niggli aP(31, 0):     7.99    10.27    13.11    74.87    89.36    69.77 prim:    970.34, red:     970.34
UM TTTSOLUTION  1:   8 402(sub) 34(all), aP(31, 0)    7.99   10.27   13.11  74.87  89.36  69.77 pr:    970.34, r:     970.34
UM TTTSOLUTION  2:   9 301(sub) 34(all), mP(34, 1)   13.84   17.62   14.58  90.57  96.24  89.86 pr:   3534.07, r:    3534.07
UM TTTSOLUTION  3:  10 374(sub) 34(all), aP(31, 0)   10.26   10.62   15.24  89.58  81.40  62.17 pr:   1449.08, r:    1449.08
UM TTTSOLUTION  4:  11 342(sub) 34(all), aP(44, 0)   10.68   13.80   17.20  91.86 100.12 104.05 pr:   2412.56, r:    2412.56
UM TTTSOLUTION  5:  12 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  6:  13 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  7:  14 290(sub) 32(all), aP(31, 0)   17.32   19.60   21.16  74.50  88.92  84.16 pr:   6887.57, r:    6887.57
Peak table: 500(sub) 34(all)
Best cell:   402 indexed, Niggli aP(31, 0):     7.99    10.27    13.11    74.87    89.36    69.77 prim:    970.34, red:     970.34
UM TTTSOLUTION  1:  15 416(sub) 34(all), aP(44, 0)    6.53    7.88   10.36 110.45 104.67  90.35 pr:    480.71, r:     480.71
UM TTTSOLUTION  2:  16 301(sub) 34(all), mP(34, 1)   13.84   17.62   14.58  90.57  96.24  89.86 pr:   3534.07, r:    3534.07
UM TTTSOLUTION  3:  17 402(sub) 34(all), aP(31, 0)    7.99   10.27   13.11  74.87  89.36  69.77 pr:    970.34, r:     970.34
UM TTTSOLUTION  4:  18 374(sub) 34(all), aP(31, 0)   10.26   10.62   15.24  89.58  81.40  62.17 pr:   1449.08, r:    1449.08
UM TTTSOLUTION  5:  19 342(sub) 34(all), aP(44, 0)   10.68   13.80   17.20  91.86 100.12 104.05 pr:   2412.56, r:    2412.56
UM TTTSOLUTION  6:  20 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  7:  21 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
Peak table: 500(sub) 34(all)
Best cell:   416 indexed, Niggli aP(44, 0):     6.53     7.88    10.36   110.45   104.67    90.35 prim:    480.71, red:     480.71
UM TTTSOLUTION  1:  22 402(sub) 34(all), aP(31, 0)    7.99   10.27   13.11  74.87  89.36  69.77 pr:    970.34, r:     970.34
UM TTTSOLUTION  2:  23 374(sub) 34(all), aP(31, 0)   10.26   10.62   15.24  89.58  81.40  62.17 pr:   1449.08, r:    1449.08
UM TTTSOLUTION  3:  24 342(sub) 34(all), aP(44, 0)   10.68   13.80   17.20  91.86 100.12 104.05 pr:   2412.56, r:    2412.56
UM TTTSOLUTION  4:  25 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  5:  26 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  6:  27 435(sub) 28(all), mI(41, 2)    6.56    8.07   18.80  89.12  93.30  90.91 pr:    496.57, r:     993.13
Peak table: 500(sub) 34(all)
Best cell:   402 indexed, Niggli aP(31, 0):     7.99    10.27    13.11    74.87    89.36    69.77 prim:    970.34, red:     970.34
UM TTTSOLUTION  1:  28 402(sub) 34(all), aP(31, 0)    7.99   10.27   13.11  74.87  89.36  69.77 pr:    970.34, r:     970.34
UM TTTSOLUTION  2:  29 342(sub) 34(all), aP(44, 0)   10.68   13.80   17.20  91.86 100.12 104.05 pr:   2412.56, r:    2412.56
UM TTTSOLUTION  3:  30 308(sub) 32(all), mC(30, 2)   21.18   38.89   10.97  89.09 100.65  89.01 pr:   4436.62, r:    8873.25
UM TTTSOLUTION  4:  31 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  5:  32 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  6:  33 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
UM TTTSOLUTION  7:  34 333(sub) 30(all), aP(31, 0)   10.60   17.09   19.72  80.45  82.67  73.75 pr:   3371.34, r:    3371.34
Peak table: 500(sub) 34(all)
Best cell:   402 indexed, Niggli aP(31, 0):     7.99    10.27    13.11    74.87    89.36    69.77 prim:    970.34, red:     970.34
UM TTTSOLUTION  1:  35 378(sub) 34(all), aP(31, 0)   10.59   14.49   17.10  88.29  73.76  73.53 pr:   2413.69, r:    2413.69
UM TTTSOLUTION  2:  36 333(sub) 34(all), aP(44, 0)   10.97   15.29   30.55 104.11  90.94 100.05 pr:   4883.46, r:    4883.46
UM TTTSOLUTION  3:  37 418(sub) 32(all), mC(39, 2)   19.55    7.98   13.12  89.40 106.24  89.27 pr:    982.30, r:    1964.60
UM TTTSOLUTION  4:  38 308(sub) 32(all), mC(30, 2)   21.18   38.89   10.97  89.09 100.65  89.01 pr:   4436.62, r:    8873.25
UM TTTSOLUTION  5:  39 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  6:  40 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  7:  41 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
Peak table: 500(sub) 34(all)
Best cell:   378 indexed, Niggli aP(31, 0):    10.59    14.49    17.10    88.29    73.76    73.53 prim:   2413.69, red:    2413.69
UM TTTSOLUTION  1:  42 378(sub) 34(all), aP(31, 0)   10.59   14.49   17.10  88.29  73.76  73.53 pr:   2413.69, r:    2413.69
UM TTTSOLUTION  2:  43 418(sub) 32(all), mC(39, 2)   19.55    7.98   13.12  89.40 106.24  89.27 pr:    982.30, r:    1964.60
UM TTTSOLUTION  3:  44 308(sub) 32(all), mC(30, 2)   21.18   38.89   10.97  89.09 100.65  89.01 pr:   4436.62, r:    8873.25
UM TTTSOLUTION  4:  45 308(sub) 32(all), mC(30, 2)   21.18   38.89   10.97  89.09 100.65  89.01 pr:   4436.62, r:    8873.25
UM TTTSOLUTION  5:  46 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  6:  47 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  7:  48 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
Peak table: 500(sub) 34(all)
Best cell:   378 indexed, Niggli aP(31, 0):    10.59    14.49    17.10    88.29    73.76    73.53 prim:   2413.69, red:    2413.69
UM TTTSOLUTION  1:  49 378(sub) 34(all), aP(31, 0)   10.59   14.49   17.10  88.29  73.76  73.53 pr:   2413.69, r:    2413.69
UM TTTSOLUTION  2:  50 418(sub) 32(all), mC(39, 2)   19.55    7.98   13.12  89.40 106.24  89.27 pr:    982.30, r:    1964.60
UM TTTSOLUTION  3:  51 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  4:  52 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  5:  53 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
UM TTTSOLUTION  6:  54 373(sub) 30(all), mC(37, 2)   19.53    7.93    9.42  89.09  93.66  89.31 pr:    727.52, r:    1455.03
UM TTTSOLUTION  7:  55 379(sub) 30(all), aP(44, 0)    5.12    5.15    9.39  91.44  93.32 101.13 pr:    242.69, r:     242.69
Peak table: 500(sub) 34(all)
Best cell:   378 indexed, Niggli aP(31, 0):    10.59    14.49    17.10    88.29    73.76    73.53 prim:   2413.69, red:    2413.69
UM TTTSOLUTION  1:  56 421(sub) 34(all), aP(31, 0)   10.15   10.37   15.28  87.78  81.27  64.43 pr:   1433.62, r:    1433.62
UM TTTSOLUTION  2:  57 378(sub) 34(all), aP(31, 0)   10.59   14.49   17.10  88.29  73.76  73.53 pr:   2413.69, r:    2413.69
UM TTTSOLUTION  3:  58 418(sub) 32(all), mC(39, 2)   19.55    7.98   13.12  89.40 106.24  89.27 pr:    982.30, r:    1964.60
UM TTTSOLUTION  4:  59 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  5:  60 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  6:  61 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
UM TTTSOLUTION  7:  62 373(sub) 30(all), mC(37, 2)   19.53    7.93    9.42  89.09  93.66  89.31 pr:    727.52, r:    1455.03
Peak table: 500(sub) 34(all)
Best cell:   421 indexed, Niggli aP(31, 0):    10.15    10.37    15.28    87.78    81.27    64.43 prim:   1433.62, red:    1433.62
UM TTTSOLUTION  1:  63 421(sub) 34(all), aP(31, 0)   10.15   10.37   15.28  87.78  81.27  64.43 pr:   1433.62, r:    1433.62
UM TTTSOLUTION  2:  64 378(sub) 34(all), aP(31, 0)   10.59   14.49   17.10  88.29  73.76  73.53 pr:   2413.69, r:    2413.69
UM TTTSOLUTION  3:  65 418(sub) 32(all), mC(39, 2)   19.55    7.98   13.12  89.40 106.24  89.27 pr:    982.30, r:    1964.60
UM TTTSOLUTION  4:  66 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  5:  67 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  6:  68 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
UM TTTSOLUTION  7:  69 373(sub) 30(all), mC(37, 2)   19.53    7.93    9.42  89.09  93.66  89.31 pr:    727.52, r:    1455.03
Peak table: 500(sub) 34(all)
Best cell:   421 indexed, Niggli aP(31, 0):    10.15    10.37    15.28    87.78    81.27    64.43 prim:   1433.62, red:    1433.62
UM TTTSOLUTION  1:  70 421(sub) 34(all), aP(31, 0)   10.15   10.37   15.28  87.78  81.27  64.43 pr:   1433.62, r:    1433.62
UM TTTSOLUTION  2:  71 378(sub) 34(all), aP(31, 0)   10.59   14.49   17.10  88.29  73.76  73.53 pr:   2413.69, r:    2413.69
UM TTTSOLUTION  3:  72 418(sub) 32(all), mC(39, 2)   19.55    7.98   13.12  89.40 106.24  89.27 pr:    982.30, r:    1964.60
UM TTTSOLUTION  4:  73 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  5:  74 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  6:  75 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
UM TTTSOLUTION  7:  76 373(sub) 30(all), mC(37, 2)   19.53    7.93    9.42  89.09  93.66  89.31 pr:    727.52, r:    1455.03
Peak table: 500(sub) 34(all)
Best cell:   421 indexed, Niggli aP(31, 0):    10.15    10.37    15.28    87.78    81.27    64.43 prim:   1433.62, red:    1433.62
UM TTTSOLUTION  1:  77 421(sub) 34(all), aP(31, 0)   10.15   10.37   15.28  87.78  81.27  64.43 pr:   1433.62, r:    1433.62
UM TTTSOLUTION  2:  78 378(sub) 34(all), aP(31, 0)   10.59   14.49   17.10  88.29  73.76  73.53 pr:   2413.69, r:    2413.69
UM TTTSOLUTION  3:  79 418(sub) 32(all), mC(39, 2)   19.55    7.98   13.12  89.40 106.24  89.27 pr:    982.30, r:    1964.60
UM TTTSOLUTION  4:  80 350(sub) 32(all), aP(31, 0)   10.11   13.84   14.43  83.42  74.95  78.27 pr:   1904.96, r:    1904.96
UM TTTSOLUTION  5:  81 335(sub) 32(all), aP(31, 0)   13.83   14.66   15.56  70.43  88.48  87.42 pr:   2968.75, r:    2968.75
UM TTTSOLUTION  6:  82 344(sub) 32(all), aP(44, 0)   14.65   15.26   20.74  92.45 107.03 117.60 pr:   3839.80, r:    3839.80
UM TTTSOLUTION  7:  83 373(sub) 30(all), mC(37, 2)   19.53    7.93    9.42  89.09  93.66  89.31 pr:    727.52, r:    1455.03
Peak table: 500(sub) 34(all)
Best cell:   421 indexed, Niggli aP(31, 0):    10.15    10.37    15.28    87.78    81.27    64.43 prim:   1433.62, red:    1433.62
Make subset: 0.00008
Make T-vectors: 0.07055
Make unit cell: 0.28115
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.000594    0.002150   -0.000951   (  0.000017    0.000073    0.000019 )
      -0.002617    0.000319    0.000118   (  0.000016    0.000067    0.000017 )
      -0.000697    0.001576    0.001359   (  0.000009    0.000036    0.000009 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.34(13) 10.51(8) 15.30(8)       
      88.2(5)   81.8(7)  63(1)    
      V = 1470(20) 
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.000619    0.002137   -0.000943   (  0.000039    0.000019    0.000012 )
      -0.002578    0.000334    0.000108   (  0.000030    0.000014    0.000009 )
      -0.000703    0.001572    0.001360   (  0.000017    0.000008    0.000005 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.34(13) 10.51(8) 15.30(8)       
      88.2(5)   81.8(7)  63(1)    
      V = 1470(20) 
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.000619    0.002137   -0.000943   (  0.000039    0.000019    0.000012 )
      -0.002578    0.000334    0.000108   (  0.000030    0.000014    0.000009 )
      -0.000703    0.001572    0.001360   (  0.000017    0.000008    0.000005 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.34(13) 10.51(8) 15.30(8)       
      88.2(5)   81.8(7)  63(1)    
      V = 1470(20) 
Primitive unit cell refinement
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
   UB - matrix:
      -0.000619    0.002137   -0.000943   (  0.000039    0.000019    0.000012 )
      -0.002578    0.000334    0.000108   (  0.000030    0.000014    0.000009 )
      -0.000703    0.001572    0.001360   (  0.000017    0.000008    0.000005 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.34(13) 10.51(8) 15.30(8)       
      88.2(5)   81.8(7)  63(1)    
      V = 1470(20) 
   UB - matrix:
      -0.000619    0.002137   -0.000943   (  0.000039    0.000019    0.000012 )
      -0.002578    0.000334    0.000108   (  0.000030    0.000014    0.000009 )
      -0.000703    0.001572    0.001360   (  0.000017    0.000008    0.000005 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 34 obs out of 34 (total:34,skipped:0) (100.00%)
    unit cell:
      10.34(13) 10.51(8) 15.30(8)       
      88.2(5)   81.8(7)  63(1)    
      V = 1470(20) 
   UB - matrix:
      -0.000593    0.002151   -0.000947   (  0.000037    0.000017    0.000011 )
      -0.002618    0.000311    0.000120   (  0.000034    0.000016    0.000011 )
      -0.000694    0.001576    0.001357   (  0.000022    0.000010    0.000007 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%)
    unit cell:
      10.13(14) 10.35(7) 15.31(8)       
      87.8(5)   81.3(8)  65(1)    
      V = 1434(20) 
   UB - matrix:
      -0.000593    0.002151   -0.000947   (  0.000037    0.000017    0.000011 )
      -0.002618    0.000311    0.000120   (  0.000034    0.000016    0.000011 )
      -0.000694    0.001576    0.001357   (  0.000022    0.000010    0.000007 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%)
    unit cell:
      10.13(14) 10.35(7) 15.31(8)       
      87.8(5)   81.3(8)  65(1)    
      V = 1434(20) 
   UB - matrix:
      -0.000593    0.002151   -0.000947   (  0.000037    0.000017    0.000011 )
      -0.002618    0.000311    0.000120   (  0.000034    0.000016    0.000011 )
      -0.000694    0.001576    0.001357   (  0.000022    0.000010    0.000007 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000000    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 36 obs out of 36 (total:36,skipped:0) (100.00%)
    unit cell:
      10.13(14) 10.35(7) 15.31(8)       
      87.8(5)   81.3(8)  65(1)    
      V = 1434(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:44 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 218 peaks in the peak location table
218 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 12:55:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
46 peak differences on 25 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 1726743344!
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:   1 498(sub) 46(all), aP(31, 0)    6.57    7.86   10.24  70.27  74.48  89.14 pr:    478.20, r:     478.20
UM TTTSOLUTION  2:   2 433(sub) 44(all), mC(28, 2)    6.58   42.25   10.59  90.63 104.13  89.12 pr:   1426.37, r:    2852.73
UM TTTSOLUTION  3:   3 431(sub) 42(all), aP(44, 0)    5.11    5.16    9.35  93.89  90.64 100.54 pr:    241.32, r:     241.32
UM TTTSOLUTION  4:   4 421(sub) 42(all), aP(31, 0)    7.92   10.58   10.80  62.60  69.64  68.05 pr:    727.80, r:     727.80
UM TTTSOLUTION  5:   5 429(sub) 42(all), aP(44, 0)   10.25   10.54   10.93 117.53  93.49 108.08 pr:    965.50, r:     965.50
UM TTTSOLUTION  6:   6 411(sub) 42(all), aP(44, 0)    6.58    9.30   19.93  92.14  98.48  93.61 pr:   1202.51, r:    1202.51
UM TTTSOLUTION  7:   7 387(sub) 42(all), aP(44, 0)   10.57   10.63   17.00  99.02  91.19 117.43 pr:   1666.21, r:    1666.21
Peak table: 500(sub) 46(all)
Best cell:   498 indexed, Niggli aP(31, 0):     6.57     7.86    10.24    70.27    74.48    89.14 prim:    478.20, red:     478.20
UM TTTSOLUTION  1:   8 498(sub) 46(all), aP(31, 0)    6.57    7.86   10.24  70.27  74.48  89.14 pr:    478.20, r:     478.20
UM TTTSOLUTION  2:   9 477(sub) 46(all), aP(31, 0)    7.97   10.17   13.15  74.34  88.68  70.29 pr:    964.59, r:     964.59
UM TTTSOLUTION  3:  10 433(sub) 44(all), mC(28, 2)    6.58   42.25   10.59  90.63 104.13  89.12 pr:   1426.37, r:    2852.73
UM TTTSOLUTION  4:  11 431(sub) 42(all), aP(44, 0)    5.11    5.16    9.35  93.89  90.64 100.54 pr:    241.32, r:     241.32
UM TTTSOLUTION  5:  12 421(sub) 42(all), aP(31, 0)    7.92   10.58   10.80  62.60  69.64  68.05 pr:    727.80, r:     727.80
UM TTTSOLUTION  6:  13 411(sub) 42(all), aP(44, 0)    6.58    9.30   19.93  92.14  98.48  93.61 pr:   1202.51, r:    1202.51
UM TTTSOLUTION  7:  14 387(sub) 42(all), aP(44, 0)   10.57   10.63   17.00  99.02  91.19 117.43 pr:   1666.21, r:    1666.21
Peak table: 500(sub) 46(all)
Best cell:   498 indexed, Niggli aP(31, 0):     6.57     7.86    10.24    70.27    74.48    89.14 prim:    478.20, red:     478.20
UM TTTSOLUTION  1:  15 498(sub) 46(all), aP(31, 0)    6.57    7.86   10.24  70.27  74.48  89.14 pr:    478.20, r:     478.20
UM TTTSOLUTION  2:  16 477(sub) 46(all), aP(31, 0)    7.97   10.17   13.15  74.34  88.68  70.29 pr:    964.59, r:     964.59
UM TTTSOLUTION  3:  17 445(sub) 46(all), aP(44, 0)   10.51   13.14   15.72  98.90 101.62 111.60 pr:   1914.46, r:    1914.46
UM TTTSOLUTION  4:  18 433(sub) 44(all), mC(28, 2)    6.58   42.25   10.59  90.63 104.13  89.12 pr:   1426.37, r:    2852.73
UM TTTSOLUTION  5:  19 431(sub) 42(all), aP(44, 0)    5.11    5.16    9.35  93.89  90.64 100.54 pr:    241.32, r:     241.32
UM TTTSOLUTION  6:  20 421(sub) 42(all), aP(31, 0)    7.92   10.58   10.80  62.60  69.64  68.05 pr:    727.80, r:     727.80
UM TTTSOLUTION  7:  21 411(sub) 42(all), aP(44, 0)    6.58    9.30   19.93  92.14  98.48  93.61 pr:   1202.51, r:    1202.51
Peak table: 500(sub) 46(all)
Best cell:   498 indexed, Niggli aP(31, 0):     6.57     7.86    10.24    70.27    74.48    89.14 prim:    478.20, red:     478.20
UM TTTSOLUTION  1:  22 498(sub) 46(all), aP(31, 0)    6.57    7.86   10.24  70.27  74.48  89.14 pr:    478.20, r:     478.20
UM TTTSOLUTION  2:  23 477(sub) 46(all), aP(31, 0)    7.97   10.17   13.15  74.34  88.68  70.29 pr:    964.59, r:     964.59
UM TTTSOLUTION  3:  24 445(sub) 46(all), aP(44, 0)   10.51   13.14   15.72  98.90 101.62 111.60 pr:   1914.46, r:    1914.46
UM TTTSOLUTION  4:  25 433(sub) 44(all), mC(28, 2)    6.58   42.25   10.59  90.63 104.13  89.12 pr:   1426.37, r:    2852.73
UM TTTSOLUTION  5:  26 431(sub) 42(all), aP(44, 0)    5.11    5.16    9.35  93.89  90.64 100.54 pr:    241.32, r:     241.32
UM TTTSOLUTION  6:  27 421(sub) 42(all), aP(31, 0)    7.92   10.58   10.80  62.60  69.64  68.05 pr:    727.80, r:     727.80
UM TTTSOLUTION  7:  28 411(sub) 42(all), aP(44, 0)    6.58    9.30   19.93  92.14  98.48  93.61 pr:   1202.51, r:    1202.51
Peak table: 500(sub) 46(all)
Best cell:   498 indexed, Niggli aP(31, 0):     6.57     7.86    10.24    70.27    74.48    89.14 prim:    478.20, red:     478.20
Make subset: 0.00008
Make T-vectors: 0.02296
Make unit cell: 0.06766
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002478    0.000437    0.002177   (  0.000037    0.000017    0.000011 )
      -0.002366   -0.002683    0.000340   (  0.000034    0.000016    0.000011 )
       0.002022   -0.002049    0.001579   (  0.000022    0.000010    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:
       6.55(4)  7.85(6) 10.41(7)       
      69.3(7)  75.1(6)  90.1(6)  
      V = 481(6) 
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002493    0.000355    0.002148   (  0.000013    0.000042    0.000016 )
      -0.002371   -0.002722    0.000327   (  0.000011    0.000035    0.000013 )
       0.002019   -0.002064    0.001574   (  0.000005    0.000017    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 )
    unit cell:
       6.55(4)  7.85(6) 10.41(7)       
      69.3(7)  75.1(6)  90.1(6)  
      V = 481(6) 
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002493    0.000355    0.002148   (  0.000013    0.000042    0.000016 )
      -0.002371   -0.002722    0.000327   (  0.000011    0.000035    0.000013 )
       0.002019   -0.002064    0.001574   (  0.000005    0.000017    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 )
    unit cell:
       6.55(4)  7.85(6) 10.41(7)       
      69.3(7)  75.1(6)  90.1(6)  
      V = 481(6) 
Primitive unit cell refinement
UB fit with 46 obs out of 46 (total:46,skipped:0) (100.00%)
   UB - matrix:
      -0.002493    0.000355    0.002148   (  0.000013    0.000042    0.000016 )
      -0.002371   -0.002722    0.000327   (  0.000011    0.000035    0.000013 )
       0.002019   -0.002064    0.001574   (  0.000005    0.000017    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 )
    unit cell:
       6.55(4)  7.85(6) 10.41(7)       
      69.3(7)  75.1(6)  90.1(6)  
      V = 481(6) 
   UB - matrix:
       0.002493   -0.000355    0.002148   (  0.000013    0.000042    0.000016 )
       0.002371    0.002722    0.000327   (  0.000011    0.000035    0.000013 )
      -0.002019    0.002064    0.001574   (  0.000005    0.000017    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 46 obs out of 46 (total:46,skipped:0) (100.00%)
    unit cell:
        6.55(4)   7.85(6) 10.41(7)       
      110.7(7)  104.9(6)  90.1(6)  
      V = 481(6) 
   UB - matrix:
       0.002490   -0.000350    0.002149   (  0.000013    0.000042    0.000015 )
       0.002382    0.002755    0.000307   (  0.000012    0.000039    0.000014 )
      -0.002017    0.002057    0.001574   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
        6.53(4)   7.78(7) 10.36(7)       
      110.1(7)  104.4(6)  90.9(6)  
      V = 476(6) 
   UB - matrix:
       0.002490   -0.000350    0.002149   (  0.000013    0.000042    0.000015 )
       0.002382    0.002755    0.000307   (  0.000012    0.000039    0.000014 )
      -0.002017    0.002057    0.001574   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
        6.53(4)   7.78(7) 10.36(7)       
      110.1(7)  104.4(6)  90.9(6)  
      V = 476(6) 
   UB - matrix:
       0.002490   -0.000350    0.002149   (  0.000013    0.000042    0.000015 )
       0.002382    0.002755    0.000307   (  0.000012    0.000039    0.000014 )
      -0.002017    0.002057    0.001574   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
        6.53(4)   7.78(7) 10.36(7)       
      110.1(7)  104.4(6)  90.9(6)  
      V = 476(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:44 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:44 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 223 peaks in the peak location table
223 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 12:55:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
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 1726743344!
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:   1 486(sub) 42(all), aP(31, 0)    6.57    7.86   10.40  69.32  74.62  89.44 pr:    482.46, r:     482.46
UM TTTSOLUTION  2:   2 402(sub) 42(all), aP(44, 0)    7.77   10.70   13.12 111.17  90.06 109.24 pr:    950.60, r:     950.60
UM TTTSOLUTION  3:   3 424(sub) 42(all), aP(31, 0)    6.56   10.59   21.40  86.80  82.62  75.39 pr:   1427.29, r:    1427.29
UM TTTSOLUTION  4:   4 390(sub) 42(all), aP(44, 0)    6.56   10.59   29.29  93.41  95.67 104.74 pr:   1950.33, r:    1950.33
UM TTTSOLUTION  5:   5 409(sub) 38(all), mC(14, 2)    6.56    7.94    9.39  91.00  93.43  89.58 pr:    244.16, r:     488.32
UM TTTSOLUTION  6:   6 430(sub) 38(all), aP(44, 0)    6.56   10.59   12.19 114.89  92.38 104.70 pr:    732.40, r:     732.40
UM TTTSOLUTION  7:   7 367(sub) 34(all), aP(31, 0)    4.66    4.83    4.96  83.85  89.39  84.07 pr:    110.56, r:     110.56
Peak table: 500(sub) 42(all)
Best cell:   486 indexed, Niggli aP(31, 0):     6.57     7.86    10.40    69.32    74.62    89.44 prim:    482.46, red:     482.46
UM TTTSOLUTION  1:   8 486(sub) 42(all), aP(31, 0)    6.57    7.86   10.40  69.32  74.62  89.44 pr:    482.46, r:     482.46
UM TTTSOLUTION  2:   9 464(sub) 42(all), aP(44, 0)    7.85   10.72   13.14 110.89  90.51 109.58 pr:    963.60, r:     963.60
UM TTTSOLUTION  3:  10 424(sub) 42(all), aP(31, 0)    6.56   10.59   21.40  86.80  82.62  75.39 pr:   1427.29, r:    1427.29
UM TTTSOLUTION  4:  11 390(sub) 42(all), aP(44, 0)    6.56   10.59   29.29  93.41  95.67 104.74 pr:   1950.33, r:    1950.33
UM TTTSOLUTION  5:  12 409(sub) 38(all), mC(14, 2)    6.56    7.94    9.39  91.00  93.43  89.58 pr:    244.16, r:     488.32
UM TTTSOLUTION  6:  13 430(sub) 38(all), aP(44, 0)    6.56   10.59   12.19 114.89  92.38 104.70 pr:    732.40, r:     732.40
UM TTTSOLUTION  7:  14 402(sub) 38(all), aP(31, 0)    9.40   10.63   12.33  83.17  89.98  86.41 pr:   1220.83, r:    1220.83
Peak table: 500(sub) 42(all)
Best cell:   486 indexed, Niggli aP(31, 0):     6.57     7.86    10.40    69.32    74.62    89.44 prim:    482.46, red:     482.46
UM TTTSOLUTION  1:  15 486(sub) 42(all), aP(31, 0)    6.57    7.86   10.40  69.32  74.62  89.44 pr:    482.46, r:     482.46
UM TTTSOLUTION  2:  16 464(sub) 42(all), aP(44, 0)    7.85   10.72   13.14 110.89  90.51 109.58 pr:    963.60, r:     963.60
UM TTTSOLUTION  3:  17 424(sub) 42(all), aP(31, 0)    6.56   10.59   21.40  86.80  82.62  75.39 pr:   1427.29, r:    1427.29
UM TTTSOLUTION  4:  18 390(sub) 42(all), aP(44, 0)    6.56   10.59   29.29  93.41  95.67 104.74 pr:   1950.33, r:    1950.33
UM TTTSOLUTION  5:  19 409(sub) 38(all), mC(14, 2)    6.56    7.94    9.39  91.00  93.43  89.58 pr:    244.16, r:     488.32
UM TTTSOLUTION  6:  20 430(sub) 38(all), aP(44, 0)    6.56   10.59   12.19 114.89  92.38 104.70 pr:    732.40, r:     732.40
UM TTTSOLUTION  7:  21 402(sub) 38(all), aP(31, 0)    9.40   10.63   12.33  83.17  89.98  86.41 pr:   1220.83, r:    1220.83
Peak table: 500(sub) 42(all)
Best cell:   486 indexed, Niggli aP(31, 0):     6.57     7.86    10.40    69.32    74.62    89.44 prim:    482.46, red:     482.46
UM TTTSOLUTION  1:  22 486(sub) 42(all), aP(31, 0)    6.57    7.86   10.40  69.32  74.62  89.44 pr:    482.46, r:     482.46
UM TTTSOLUTION  2:  23 464(sub) 42(all), aP(44, 0)    7.85   10.72   13.14 110.89  90.51 109.58 pr:    963.60, r:     963.60
UM TTTSOLUTION  3:  24 424(sub) 42(all), aP(31, 0)    6.56   10.59   21.40  86.80  82.62  75.39 pr:   1427.29, r:    1427.29
UM TTTSOLUTION  4:  25 390(sub) 42(all), aP(44, 0)    6.56   10.59   29.29  93.41  95.67 104.74 pr:   1950.33, r:    1950.33
UM TTTSOLUTION  5:  26 409(sub) 38(all), mC(14, 2)    6.56    7.94    9.39  91.00  93.43  89.58 pr:    244.16, r:     488.32
UM TTTSOLUTION  6:  27 430(sub) 38(all), aP(44, 0)    6.56   10.59   12.19 114.89  92.38 104.70 pr:    732.40, r:     732.40
UM TTTSOLUTION  7:  28 402(sub) 38(all), aP(31, 0)    9.40   10.63   12.33  83.17  89.98  86.41 pr:   1220.83, r:    1220.83
Peak table: 500(sub) 42(all)
Best cell:   486 indexed, Niggli aP(31, 0):     6.57     7.86    10.40    69.32    74.62    89.44 prim:    482.46, red:     482.46
Make subset: 0.00008
Make T-vectors: 0.02714
Make unit cell: 0.09466
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002486    0.000376    0.002156   (  0.000013    0.000042    0.000015 )
      -0.002364   -0.002702    0.000334   (  0.000012    0.000039    0.000014 )
       0.002014   -0.002078    0.001568   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.54(4)  7.85(7) 10.40(7)       
      69.4(7)  75.2(6)  90.2(6)  
      V = 480(6) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002494    0.000355    0.002147   (  0.000014    0.000045    0.000017 )
      -0.002374   -0.002727    0.000324   (  0.000011    0.000037    0.000014 )
       0.002019   -0.002061    0.001574   (  0.000006    0.000019    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:
       6.54(4)  7.85(7) 10.40(7)       
      69.4(7)  75.2(6)  90.2(6)  
      V = 480(6) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002494    0.000355    0.002147   (  0.000014    0.000045    0.000017 )
      -0.002374   -0.002727    0.000324   (  0.000011    0.000037    0.000014 )
       0.002019   -0.002061    0.001574   (  0.000006    0.000019    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:
       6.54(4)  7.85(7) 10.40(7)       
      69.4(7)  75.2(6)  90.2(6)  
      V = 480(6) 
Primitive unit cell refinement
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002494    0.000355    0.002147   (  0.000014    0.000045    0.000017 )
      -0.002374   -0.002727    0.000324   (  0.000011    0.000037    0.000014 )
       0.002019   -0.002061    0.001574   (  0.000006    0.000019    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:
       6.54(4)  7.85(7) 10.40(7)       
      69.4(7)  75.2(6)  90.2(6)  
      V = 480(6) 
   UB - matrix:
       0.002494   -0.000355    0.002147   (  0.000014    0.000045    0.000017 )
       0.002374    0.002727    0.000324   (  0.000011    0.000037    0.000014 )
      -0.002019    0.002061    0.001574   (  0.000006    0.000019    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 42 obs out of 42 (total:42,skipped:0) (100.00%)
    unit cell:
        6.54(4)   7.85(7) 10.40(7)       
      110.6(7)  104.8(6)  90.2(6)  
      V = 480(6) 
   UB - matrix:
       0.002490   -0.000350    0.002149   (  0.000013    0.000042    0.000015 )
       0.002384    0.002759    0.000306   (  0.000012    0.000039    0.000013 )
      -0.002017    0.002058    0.001574   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
        6.53(4)   7.77(7) 10.36(7)       
      110.1(7)  104.4(6)  91.0(6)  
      V = 475(6) 
   UB - matrix:
       0.002490   -0.000350    0.002149   (  0.000013    0.000042    0.000015 )
       0.002384    0.002759    0.000306   (  0.000012    0.000039    0.000013 )
      -0.002017    0.002058    0.001574   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
        6.53(4)   7.77(7) 10.36(7)       
      110.1(7)  104.4(6)  91.0(6)  
      V = 475(6) 
   UB - matrix:
       0.002490   -0.000350    0.002149   (  0.000013    0.000042    0.000015 )
       0.002384    0.002759    0.000306   (  0.000012    0.000039    0.000013 )
      -0.002017    0.002058    0.001574   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000016    0.000002    0.000003   (  0.000000    0.000000    0.000000 )
       0.000002    0.000012    0.000003   (  0.000000    0.000000    0.000000 )
       0.000003    0.000003    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 41 obs out of 41 (total:41,skipped:0) (100.00%)
    unit cell:
        6.53(4)   7.77(7) 10.36(7)       
      110.1(7)  104.4(6)  91.0(6)  
      V = 475(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:45 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 236 peaks in the peak location table
236 peak locations are merged to 44 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 44 unindexed peaks to the CrysAlis peak table (44 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
42 peak differences on 28 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 1726743345!
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:   1 402(sub) 42(all), aP(31, 0)   10.28   10.55   10.59  88.72  78.31  61.16 pr:    981.49, r:     981.49
UM TTTSOLUTION  2:   2 469(sub) 36(all), mI(41, 2)    6.53    7.89   18.86  89.95  93.29  89.39 pr:    484.70, r:     969.40
Peak table: 500(sub) 42(all)
Best cell:   402 indexed, Niggli aP(31, 0):    10.28    10.55    10.59    88.72    78.31    61.16 prim:    981.49, red:     981.49
UM TTTSOLUTION  1:   3 402(sub) 42(all), aP(31, 0)   10.28   10.55   10.59  88.72  78.31  61.16 pr:    981.49, r:     981.49
UM TTTSOLUTION  2:   4 392(sub) 38(all), mC(14, 2)    6.53    7.79    9.39  89.07  93.46  89.16 pr:    238.18, r:     476.36
UM TTTSOLUTION  3:   5 469(sub) 36(all), mI(41, 2)    6.53    7.89   18.86  89.95  93.29  89.39 pr:    484.70, r:     969.40
Peak table: 500(sub) 42(all)
Best cell:   402 indexed, Niggli aP(31, 0):    10.28    10.55    10.59    88.72    78.31    61.16 prim:    981.49, red:     981.49
UM TTTSOLUTION  1:   6 459(sub) 42(all), aP(31, 0)   10.26   10.31   10.33  64.18  79.18  84.11 pr:    964.80, r:     964.80
UM TTTSOLUTION  2:   7 384(sub) 40(all), aP(31, 0)   10.30   10.57   14.41  73.62  74.56  81.50 pr:   1447.14, r:    1447.14
UM TTTSOLUTION  3:   8 392(sub) 38(all), mC(14, 2)    6.53    7.79    9.39  89.07  93.46  89.16 pr:    238.18, r:     476.36
UM TTTSOLUTION  4:   9 469(sub) 36(all), mI(41, 2)    6.53    7.89   18.86  89.95  93.29  89.39 pr:    484.70, r:     969.40
Peak table: 500(sub) 42(all)
Best cell:   459 indexed, Niggli aP(31, 0):    10.26    10.31    10.33    64.18    79.18    84.11 prim:    964.80, red:     964.80
UM TTTSOLUTION  1:  10 459(sub) 42(all), aP(31, 0)   10.26   10.31   10.33  64.18  79.18  84.11 pr:    964.80, r:     964.80
UM TTTSOLUTION  2:  11 435(sub) 42(all), aP(31, 0)   10.22   10.59   15.27  89.28  81.08  62.02 pr:   1438.68, r:    1438.68
UM TTTSOLUTION  3:  12 399(sub) 40(all), aP(44, 0)    6.55   15.51   20.05 105.50  93.44  99.98 pr:   1920.84, r:    1920.84
UM TTTSOLUTION  4:  13 359(sub) 40(all), aP(44, 0)   10.28   14.40   17.88 101.83 101.25 105.96 pr:   2400.58, r:    2400.58
UM TTTSOLUTION  5:  14 392(sub) 38(all), mC(14, 2)    6.53    7.79    9.39  89.07  93.46  89.16 pr:    238.18, r:     476.36
UM TTTSOLUTION  6:  15 469(sub) 36(all), mI(41, 2)    6.53    7.89   18.86  89.95  93.29  89.39 pr:    484.70, r:     969.40
Peak table: 500(sub) 42(all)
Best cell:   459 indexed, Niggli aP(31, 0):    10.26    10.31    10.33    64.18    79.18    84.11 prim:    964.80, red:     964.80
UM TTTSOLUTION  1:  16 459(sub) 42(all), aP(31, 0)   10.26   10.31   10.33  64.18  79.18  84.11 pr:    964.80, r:     964.80
UM TTTSOLUTION  2:  17 435(sub) 42(all), aP(31, 0)   10.22   10.59   15.27  89.28  81.08  62.02 pr:   1438.68, r:    1438.68
UM TTTSOLUTION  3:  18 399(sub) 40(all), aP(44, 0)    6.55   15.51   20.05 105.50  93.44  99.98 pr:   1920.84, r:    1920.84
UM TTTSOLUTION  4:  19 359(sub) 40(all), aP(44, 0)   10.28   14.40   17.88 101.83 101.25 105.96 pr:   2400.58, r:    2400.58
UM TTTSOLUTION  5:  20 392(sub) 38(all), mC(14, 2)    6.53    7.79    9.39  89.07  93.46  89.16 pr:    238.18, r:     476.36
UM TTTSOLUTION  6:  21 469(sub) 36(all), mI(41, 2)    6.53    7.89   18.86  89.95  93.29  89.39 pr:    484.70, r:     969.40
Peak table: 500(sub) 42(all)
Best cell:   459 indexed, Niggli aP(31, 0):    10.26    10.31    10.33    64.18    79.18    84.11 prim:    964.80, red:     964.80
UM TTTSOLUTION  1:  22 459(sub) 42(all), aP(31, 0)   10.26   10.31   10.33  64.18  79.18  84.11 pr:    964.80, r:     964.80
UM TTTSOLUTION  2:  23 435(sub) 42(all), aP(31, 0)   10.22   10.59   15.27  89.28  81.08  62.02 pr:   1438.68, r:    1438.68
UM TTTSOLUTION  3:  24 399(sub) 40(all), aP(44, 0)    6.55   15.51   20.05 105.50  93.44  99.98 pr:   1920.84, r:    1920.84
UM TTTSOLUTION  4:  25 359(sub) 40(all), aP(44, 0)   10.28   14.40   17.88 101.83 101.25 105.96 pr:   2400.58, r:    2400.58
UM TTTSOLUTION  5:  26 392(sub) 38(all), mC(14, 2)    6.53    7.79    9.39  89.07  93.46  89.16 pr:    238.18, r:     476.36
UM TTTSOLUTION  6:  27 469(sub) 36(all), mI(41, 2)    6.53    7.89   18.86  89.95  93.29  89.39 pr:    484.70, r:     969.40
Peak table: 500(sub) 42(all)
Best cell:   459 indexed, Niggli aP(31, 0):    10.26    10.31    10.33    64.18    79.18    84.11 prim:    964.80, red:     964.80
Make subset: 0.00009
Make T-vectors: 0.04372
Make unit cell: 0.09669
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.001436    0.002167   -0.001050   (  0.000013    0.000042    0.000015 )
      -0.000160    0.000343   -0.002526   (  0.000012    0.000039    0.000013 )
      -0.002031    0.001584   -0.000007   (  0.000007    0.000024    0.000008 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000007   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.25(5) 10.43(7) 10.17(9)       
      64.0(8)  79.6(6)  83.7(5)  
      V = 961(11) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.001415    0.002144   -0.001083   (  0.000018    0.000017    0.000031 )
      -0.000180    0.000322   -0.002557   (  0.000012    0.000012    0.000022 )
      -0.002042    0.001572   -0.000025   (  0.000007    0.000006    0.000011 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000007   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.25(5) 10.43(7) 10.17(9)       
      64.0(8)  79.6(6)  83.7(5)  
      V = 961(11) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.001415    0.002144   -0.001083   (  0.000018    0.000017    0.000031 )
      -0.000180    0.000322   -0.002557   (  0.000012    0.000012    0.000022 )
      -0.002042    0.001572   -0.000025   (  0.000007    0.000006    0.000011 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000007   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.25(5) 10.43(7) 10.17(9)       
      64.0(8)  79.6(6)  83.7(5)  
      V = 961(11) 
Primitive unit cell refinement
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.001415    0.002144   -0.001083   (  0.000018    0.000017    0.000031 )
      -0.000180    0.000322   -0.002557   (  0.000012    0.000012    0.000022 )
      -0.002042    0.001572   -0.000025   (  0.000007    0.000006    0.000011 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000007   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000003    0.000008   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.25(5) 10.43(7) 10.17(9)       
      64.0(8)  79.6(6)  83.7(5)  
      V = 961(11) 
   UB - matrix:
      -0.001083    0.001415    0.002144   (  0.000031    0.000018    0.000017 )
      -0.002557   -0.000180    0.000322   (  0.000022    0.000012    0.000012 )
      -0.000025   -0.002042    0.001572   (  0.000011    0.000007    0.000006 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 42 obs out of 42 (total:42,skipped:0) (100.00%)
    unit cell:
      10.17(9) 10.25(5) 10.43(7)       
      83.7(5)  64.0(8)  79.6(6)  
      V = 961(11) 
   UB - matrix:
      -0.001073    0.001418    0.002148   (  0.000026    0.000014    0.000014 )
      -0.002561   -0.000184    0.000312   (  0.000024    0.000014    0.000013 )
      -0.000021   -0.002038    0.001574   (  0.000014    0.000008    0.000008 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
      10.12(10) 10.25(5) 10.38(6)       
      84.0(4)   64.5(8)  79.9(6)  
      V = 956(11) 
   UB - matrix:
      -0.001073    0.001418    0.002148   (  0.000026    0.000014    0.000014 )
      -0.002561   -0.000184    0.000312   (  0.000024    0.000014    0.000013 )
      -0.000021   -0.002038    0.001574   (  0.000014    0.000008    0.000008 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
      10.12(10) 10.25(5) 10.38(6)       
      84.0(4)   64.5(8)  79.9(6)  
      V = 956(11) 
   UB - matrix:
      -0.001073    0.001418    0.002148   (  0.000026    0.000014    0.000014 )
      -0.002561   -0.000184    0.000312   (  0.000024    0.000014    0.000013 )
      -0.000021   -0.002038    0.001574   (  0.000014    0.000008    0.000008 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
      10.12(10) 10.25(5) 10.38(6)       
      84.0(4)   64.5(8)  79.9(6)  
      V = 956(11) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:45 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:45 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 246 peaks in the peak location table
246 peak locations are merged to 45 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 45 unindexed peaks to the CrysAlis peak table (45 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
40 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 1726743345!
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:   1 356(sub) 40(all), aP(31, 0)   10.24   10.52   15.20  81.28  86.68  64.38 pr:   1459.96, r:    1459.96
UM TTTSOLUTION  2:   2 423(sub) 36(all), mC(14, 2)    6.54    7.94    9.41  89.09  93.51  90.00 pr:    243.87, r:     487.74
UM TTTSOLUTION  3:   3 354(sub) 36(all), aP(31, 0)    5.27    9.29   15.27  88.23  81.92  85.61 pr:    737.16, r:     737.16
UM TTTSOLUTION  4:   4 361(sub) 36(all), aP(31, 0)   10.12   10.54   10.72  72.23  64.47  82.42 pr:    982.66, r:     982.66
UM TTTSOLUTION  5:   5 361(sub) 32(all), mC(25, 2)    6.53    8.03    4.75  90.71  93.30  89.76 pr:    124.25, r:     248.50
UM TTTSOLUTION  6:   6 307(sub) 32(all), aP(31, 0)    4.70    5.25   15.34  82.70  87.33  87.53 pr:    375.26, r:     375.26
UM TTTSOLUTION  7:   7 373(sub) 30(all), mI(41, 2)    6.54    7.93   18.90  89.77  93.36  89.78 pr:    488.58, r:     977.16
Peak table: 500(sub) 40(all)
Best cell:   356 indexed, Niggli aP(31, 0):    10.24    10.52    15.20    81.28    86.68    64.38 prim:   1459.96, red:    1459.96
UM TTTSOLUTION  1:   8 356(sub) 40(all), aP(31, 0)   10.24   10.52   15.20  81.28  86.68  64.38 pr:   1459.96, r:    1459.96
UM TTTSOLUTION  2:   9 423(sub) 36(all), mC(14, 2)    6.54    7.94    9.41  89.09  93.51  90.00 pr:    243.87, r:     487.74
UM TTTSOLUTION  3:  10 386(sub) 36(all), mC(28, 2)    6.52   23.63    9.44  89.28  93.54  89.42 pr:    726.55, r:    1453.11
UM TTTSOLUTION  4:  11 361(sub) 36(all), aP(31, 0)   10.12   10.54   10.72  72.23  64.47  82.42 pr:    982.66, r:     982.66
UM TTTSOLUTION  5:  12 420(sub) 34(all), mI(41, 2)    6.54    7.84   18.77  89.09  93.48  89.55 pr:    480.22, r:     960.43
UM TTTSOLUTION  6:  13 361(sub) 32(all), mC(25, 2)    6.53    8.03    4.75  90.71  93.30  89.76 pr:    124.25, r:     248.50
UM TTTSOLUTION  7:  14 307(sub) 32(all), aP(31, 0)    4.70    5.25   15.34  82.70  87.33  87.53 pr:    375.26, r:     375.26
Peak table: 500(sub) 40(all)
Best cell:   356 indexed, Niggli aP(31, 0):    10.24    10.52    15.20    81.28    86.68    64.38 prim:   1459.96, red:    1459.96
UM TTTSOLUTION  1:  15 399(sub) 40(all), aP(31, 0)    6.54   10.60   15.12  73.39  79.69  75.29 pr:    965.29, r:     965.29
UM TTTSOLUTION  2:  16 356(sub) 40(all), aP(31, 0)   10.24   10.52   15.20  81.28  86.68  64.38 pr:   1459.96, r:    1459.96
UM TTTSOLUTION  3:  17 423(sub) 36(all), mC(14, 2)    6.54    7.94    9.41  89.09  93.51  90.00 pr:    243.87, r:     487.74
UM TTTSOLUTION  4:  18 386(sub) 36(all), mC(28, 2)    6.52   23.63    9.44  89.28  93.54  89.42 pr:    726.55, r:    1453.11
UM TTTSOLUTION  5:  19 301(sub) 36(all), aP(44, 0)   10.76   11.01   12.52  99.64  98.32 119.25 pr:   1230.41, r:    1230.41
UM TTTSOLUTION  6:  20 420(sub) 34(all), mI(41, 2)    6.54    7.84   18.77  89.09  93.48  89.55 pr:    480.22, r:     960.43
UM TTTSOLUTION  7:  21 361(sub) 32(all), mC(25, 2)    6.53    8.03    4.75  90.71  93.30  89.76 pr:    124.25, r:     248.50
Peak table: 500(sub) 40(all)
Best cell:   399 indexed, Niggli aP(31, 0):     6.54    10.60    15.12    73.39    79.69    75.29 prim:    965.29, red:     965.29
UM TTTSOLUTION  1:  22 399(sub) 40(all), aP(31, 0)    6.54   10.60   15.12  73.39  79.69  75.29 pr:    965.29, r:     965.29
UM TTTSOLUTION  2:  23 356(sub) 40(all), aP(31, 0)   10.24   10.52   15.20  81.28  86.68  64.38 pr:   1459.96, r:    1459.96
UM TTTSOLUTION  3:  24 423(sub) 36(all), mC(14, 2)    6.54    7.94    9.41  89.09  93.51  90.00 pr:    243.87, r:     487.74
UM TTTSOLUTION  4:  25 386(sub) 36(all), mC(28, 2)    6.52   23.63    9.44  89.28  93.54  89.42 pr:    726.55, r:    1453.11
UM TTTSOLUTION  5:  26 301(sub) 36(all), aP(44, 0)   10.76   11.01   12.52  99.64  98.32 119.25 pr:   1230.41, r:    1230.41
UM TTTSOLUTION  6:  27 420(sub) 34(all), mI(41, 2)    6.54    7.84   18.77  89.09  93.48  89.55 pr:    480.22, r:     960.43
UM TTTSOLUTION  7:  28 361(sub) 32(all), mC(25, 2)    6.53    8.03    4.75  90.71  93.30  89.76 pr:    124.25, r:     248.50
Peak table: 500(sub) 40(all)
Best cell:   399 indexed, Niggli aP(31, 0):     6.54    10.60    15.12    73.39    79.69    75.29 prim:    965.29, red:     965.29
UM TTTSOLUTION  1:  29 399(sub) 40(all), aP(31, 0)    6.54   10.60   15.12  73.39  79.69  75.29 pr:    965.29, r:     965.29
UM TTTSOLUTION  2:  30 356(sub) 40(all), aP(31, 0)   10.24   10.52   15.20  81.28  86.68  64.38 pr:   1459.96, r:    1459.96
UM TTTSOLUTION  3:  31 423(sub) 36(all), mC(14, 2)    6.54    7.94    9.41  89.09  93.51  90.00 pr:    243.87, r:     487.74
UM TTTSOLUTION  4:  32 386(sub) 36(all), mC(28, 2)    6.52   23.63    9.44  89.28  93.54  89.42 pr:    726.55, r:    1453.11
UM TTTSOLUTION  5:  33 301(sub) 36(all), aP(44, 0)   10.76   11.01   12.52  99.64  98.32 119.25 pr:   1230.41, r:    1230.41
UM TTTSOLUTION  6:  34 420(sub) 34(all), mI(41, 2)    6.54    7.84   18.77  89.09  93.48  89.55 pr:    480.22, r:     960.43
UM TTTSOLUTION  7:  35 361(sub) 32(all), mC(25, 2)    6.53    8.03    4.75  90.71  93.30  89.76 pr:    124.25, r:     248.50
Peak table: 500(sub) 40(all)
Best cell:   399 indexed, Niggli aP(31, 0):     6.54    10.60    15.12    73.39    79.69    75.29 prim:    965.29, red:     965.29
UM TTTSOLUTION  1:  36 399(sub) 40(all), aP(31, 0)    6.54   10.60   15.12  73.39  79.69  75.29 pr:    965.29, r:     965.29
UM TTTSOLUTION  2:  37 356(sub) 40(all), aP(31, 0)   10.24   10.52   15.20  81.28  86.68  64.38 pr:   1459.96, r:    1459.96
UM TTTSOLUTION  3:  38 423(sub) 36(all), mC(14, 2)    6.54    7.94    9.41  89.09  93.51  90.00 pr:    243.87, r:     487.74
UM TTTSOLUTION  4:  39 386(sub) 36(all), mC(28, 2)    6.52   23.63    9.44  89.28  93.54  89.42 pr:    726.55, r:    1453.11
UM TTTSOLUTION  5:  40 301(sub) 36(all), aP(44, 0)   10.76   11.01   12.52  99.64  98.32 119.25 pr:   1230.41, r:    1230.41
UM TTTSOLUTION  6:  41 420(sub) 34(all), mI(41, 2)    6.54    7.84   18.77  89.09  93.48  89.55 pr:    480.22, r:     960.43
UM TTTSOLUTION  7:  42 361(sub) 32(all), mC(25, 2)    6.53    8.03    4.75  90.71  93.30  89.76 pr:    124.25, r:     248.50
Peak table: 500(sub) 40(all)
Best cell:   399 indexed, Niggli aP(31, 0):     6.54    10.60    15.12    73.39    79.69    75.29 prim:    965.29, red:     965.29
Make subset: 0.00009
Make T-vectors: 0.03556
Make unit cell: 0.14349
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.002499   -0.000897   -0.001253   (  0.000026    0.000014    0.000014 )
       0.002370   -0.001518    0.001189   (  0.000024    0.000014    0.000013 )
      -0.002020   -0.001816    0.000240   (  0.000014    0.000008    0.000008 )
   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:
       6.53(5) 10.58(6) 15.2(2)       
      72.7(8)  80.2(9)  75.1(6) 
      V = 961(19) 
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.002502   -0.000909   -0.001231   (  0.000016    0.000018    0.000037 )
       0.002378   -0.001532    0.001211   (  0.000011    0.000013    0.000026 )
      -0.002018   -0.001820    0.000248   (  0.000006    0.000006    0.000013 )
   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:
       6.53(5) 10.58(6) 15.2(2)       
      72.7(8)  80.2(9)  75.1(6) 
      V = 961(19) 
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.002502   -0.000909   -0.001231   (  0.000016    0.000018    0.000037 )
       0.002378   -0.001532    0.001211   (  0.000011    0.000013    0.000026 )
      -0.002018   -0.001820    0.000248   (  0.000006    0.000006    0.000013 )
   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:
       6.53(5) 10.58(6) 15.2(2)       
      72.7(8)  80.2(9)  75.1(6) 
      V = 961(19) 
Primitive unit cell refinement
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.002502   -0.000909   -0.001231   (  0.000016    0.000018    0.000037 )
       0.002378   -0.001532    0.001211   (  0.000011    0.000013    0.000026 )
      -0.002018   -0.001820    0.000248   (  0.000006    0.000006    0.000013 )
   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:
       6.53(5) 10.58(6) 15.2(2)       
      72.7(8)  80.2(9)  75.1(6) 
      V = 961(19) 
   UB - matrix:
       0.002502   -0.000909   -0.001231   (  0.000016    0.000018    0.000037 )
       0.002378   -0.001532    0.001211   (  0.000011    0.000013    0.000026 )
      -0.002018   -0.001820    0.000248   (  0.000006    0.000006    0.000013 )
   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 40 obs out of 40 (total:40,skipped:0) (100.00%)
    unit cell:
       6.53(5) 10.58(6) 15.2(2)       
      72.7(8)  80.2(9)  75.1(6) 
      V = 961(19) 
   UB - matrix:
       0.002491   -0.000903   -0.001245   (  0.000012    0.000014    0.000028 )
       0.002378   -0.001531    0.001220   (  0.000012    0.000013    0.000026 )
      -0.002017   -0.001818    0.000244   (  0.000007    0.000008    0.000015 )
   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 45 obs out of 45 (total:45,skipped:0) (100.00%)
    unit cell:
       6.54(5) 10.59(6) 15.00(17)       
      72.8(7)  80.4(8)  75.2(6)   
      V = 954(16) 
   UB - matrix:
       0.002491   -0.000903   -0.001245   (  0.000012    0.000014    0.000028 )
       0.002378   -0.001531    0.001220   (  0.000012    0.000013    0.000026 )
      -0.002017   -0.001818    0.000244   (  0.000007    0.000008    0.000015 )
   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 45 obs out of 45 (total:45,skipped:0) (100.00%)
    unit cell:
       6.54(5) 10.59(6) 15.00(17)       
      72.8(7)  80.4(8)  75.2(6)   
      V = 954(16) 
   UB - matrix:
       0.002491   -0.000903   -0.001245   (  0.000012    0.000014    0.000028 )
       0.002378   -0.001531    0.001220   (  0.000012    0.000013    0.000026 )
      -0.002017   -0.001818    0.000244   (  0.000007    0.000008    0.000015 )
   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 45 obs out of 45 (total:45,skipped:0) (100.00%)
    unit cell:
       6.54(5) 10.59(6) 15.00(17)       
      72.8(7)  80.4(8)  75.2(6)   
      V = 954(16) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:46 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 254 peaks in the peak location table
254 peak locations are merged to 47 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 47 unindexed peaks to the CrysAlis peak table (47 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:46 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726743346!
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:   1 490(sub) 40(all), aP(31, 0)    6.55    7.94   10.26  69.71  74.70  89.53 pr:    481.22, r:     481.22
UM TTTSOLUTION  2:   2 386(sub) 40(all), aP(44, 0)    6.56   10.57   29.42  95.42  96.10 104.36 pr:   1951.09, r:    1951.09
UM TTTSOLUTION  3:   3 391(sub) 38(all), mC(28, 2)    6.56   43.30   10.57  90.54 104.42  89.01 pr:   1453.59, r:    2907.18
UM TTTSOLUTION  4:   4 391(sub) 36(all), mC(14, 2)    6.52    7.87    9.44  89.76  93.52  89.13 pr:    241.95, r:     483.89
UM TTTSOLUTION  5:   5 417(sub) 36(all), aP(44, 0)    6.56   10.57   11.93 113.62  92.53 104.42 pr:    724.06, r:     724.06
UM TTTSOLUTION  6:   6 348(sub) 36(all), aP(31, 0)    6.56   10.57   25.40  85.74  89.25  75.58 pr:   1700.66, r:    1700.66
UM TTTSOLUTION  7:   7 359(sub) 32(all), aP(44, 0)    7.03    8.81   11.13 110.36  95.55 104.61 pr:    612.68, r:     612.68
Peak table: 500(sub) 40(all)
Best cell:   490 indexed, Niggli aP(31, 0):     6.55     7.94    10.26    69.71    74.70    89.53 prim:    481.22, red:     481.22
UM TTTSOLUTION  1:   8 470(sub) 40(all), aP(31, 0)    8.02   10.25   13.14  74.43  88.92  69.64 pr:    971.57, r:     971.57
UM TTTSOLUTION  2:   9 386(sub) 40(all), aP(44, 0)    6.56   10.57   29.42  95.42  96.10 104.36 pr:   1951.09, r:    1951.09
UM TTTSOLUTION  3:  10 391(sub) 38(all), mC(28, 2)    6.56   43.30   10.57  90.54 104.42  89.01 pr:   1453.59, r:    2907.18
UM TTTSOLUTION  4:  11 433(sub) 36(all), mC(14, 2)    6.53    7.90    9.40  89.31  93.54  89.46 pr:    242.05, r:     484.10
UM TTTSOLUTION  5:  12 426(sub) 36(all), mC(28, 2)    6.53   23.61    9.41  89.21  93.53  89.42 pr:    723.83, r:    1447.66
UM TTTSOLUTION  6:  13 348(sub) 36(all), aP(31, 0)    6.56   10.57   25.40  85.74  89.25  75.58 pr:   1700.66, r:    1700.66
UM TTTSOLUTION  7:  14 469(sub) 34(all), mI(41, 2)    6.53    7.84   18.75  89.03  93.43  89.41 pr:    478.94, r:     957.89
Peak table: 500(sub) 40(all)
Best cell:   470 indexed, Niggli aP(31, 0):     8.02    10.25    13.14    74.43    88.92    69.64 prim:    971.57, red:     971.57
UM TTTSOLUTION  1:  15 470(sub) 40(all), aP(31, 0)    8.02   10.25   13.14  74.43  88.92  69.64 pr:    971.57, r:     971.57
UM TTTSOLUTION  2:  16 386(sub) 40(all), aP(44, 0)    6.56   10.57   29.42  95.42  96.10 104.36 pr:   1951.09, r:    1951.09
UM TTTSOLUTION  3:  17 391(sub) 38(all), mC(28, 2)    6.56   43.30   10.57  90.54 104.42  89.01 pr:   1453.59, r:    2907.18
UM TTTSOLUTION  4:  18 433(sub) 36(all), mC(14, 2)    6.53    7.90    9.40  89.31  93.54  89.46 pr:    242.05, r:     484.10
UM TTTSOLUTION  5:  19 426(sub) 36(all), mC(28, 2)    6.53   23.61    9.41  89.21  93.53  89.42 pr:    723.83, r:    1447.66
UM TTTSOLUTION  6:  20 348(sub) 36(all), aP(31, 0)    6.56   10.57   25.40  85.74  89.25  75.58 pr:   1700.66, r:    1700.66
UM TTTSOLUTION  7:  21 335(sub) 36(all), aP(31, 0)   10.62   12.57   18.79  89.73  87.40  76.98 pr:   2439.74, r:    2439.74
Peak table: 500(sub) 40(all)
Best cell:   470 indexed, Niggli aP(31, 0):     8.02    10.25    13.14    74.43    88.92    69.64 prim:    971.57, red:     971.57
UM TTTSOLUTION  1:  22 470(sub) 40(all), aP(31, 0)    8.02   10.25   13.14  74.43  88.92  69.64 pr:    971.57, r:     971.57
UM TTTSOLUTION  2:  23 386(sub) 40(all), aP(44, 0)    6.56   10.57   29.42  95.42  96.10 104.36 pr:   1951.09, r:    1951.09
UM TTTSOLUTION  3:  24 391(sub) 38(all), mC(28, 2)    6.56   43.30   10.57  90.54 104.42  89.01 pr:   1453.59, r:    2907.18
UM TTTSOLUTION  4:  25 433(sub) 36(all), mC(14, 2)    6.53    7.90    9.40  89.31  93.54  89.46 pr:    242.05, r:     484.10
UM TTTSOLUTION  5:  26 426(sub) 36(all), mC(28, 2)    6.53   23.61    9.41  89.21  93.53  89.42 pr:    723.83, r:    1447.66
UM TTTSOLUTION  6:  27 348(sub) 36(all), aP(31, 0)    6.56   10.57   25.40  85.74  89.25  75.58 pr:   1700.66, r:    1700.66
UM TTTSOLUTION  7:  28 335(sub) 36(all), aP(31, 0)   10.62   12.57   18.79  89.73  87.40  76.98 pr:   2439.74, r:    2439.74
Peak table: 500(sub) 40(all)
Best cell:   470 indexed, Niggli aP(31, 0):     8.02    10.25    13.14    74.43    88.92    69.64 prim:    971.57, red:     971.57
UM TTTSOLUTION  1:  29 470(sub) 40(all), aP(31, 0)    8.02   10.25   13.14  74.43  88.92  69.64 pr:    971.57, r:     971.57
UM TTTSOLUTION  2:  30 386(sub) 40(all), aP(44, 0)    6.56   10.57   29.42  95.42  96.10 104.36 pr:   1951.09, r:    1951.09
UM TTTSOLUTION  3:  31 391(sub) 38(all), mC(28, 2)    6.56   43.30   10.57  90.54 104.42  89.01 pr:   1453.59, r:    2907.18
UM TTTSOLUTION  4:  32 382(sub) 38(all), aP(31, 0)   10.24   15.27   16.00  79.08  79.39  87.28 pr:   2415.36, r:    2415.36
UM TTTSOLUTION  5:  33 433(sub) 36(all), mC(14, 2)    6.53    7.90    9.40  89.31  93.54  89.46 pr:    242.05, r:     484.10
UM TTTSOLUTION  6:  34 426(sub) 36(all), mC(28, 2)    6.53   23.61    9.41  89.21  93.53  89.42 pr:    723.83, r:    1447.66
UM TTTSOLUTION  7:  35 348(sub) 36(all), aP(31, 0)    6.56   10.57   25.40  85.74  89.25  75.58 pr:   1700.66, r:    1700.66
Peak table: 500(sub) 40(all)
Best cell:   470 indexed, Niggli aP(31, 0):     8.02    10.25    13.14    74.43    88.92    69.64 prim:    971.57, red:     971.57
Make subset: 0.00008
Make T-vectors: 0.03941
Make unit cell: 0.09335
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.000420    0.002177   -0.001243   (  0.000012    0.000014    0.000028 )
      -0.002643    0.000359   -0.001179   (  0.000012    0.000013    0.000026 )
      -0.002015    0.001593    0.001014   (  0.000007    0.000008    0.000015 )
   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:
       7.85(7) 10.44(8) 13.07(8)       
      75.2(6)  90.4(6)  69.1(7)  
      V = 962(13) 
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.000335    0.002142   -0.001250   (  0.000048    0.000017    0.000007 )
      -0.002734    0.000324   -0.001188   (  0.000037    0.000013    0.000005 )
      -0.002065    0.001573    0.001009   (  0.000019    0.000007    0.000003 )
   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:
       7.85(7) 10.44(8) 13.07(8)       
      75.2(6)  90.4(6)  69.1(7)  
      V = 962(13) 
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.000335    0.002142   -0.001250   (  0.000048    0.000017    0.000007 )
      -0.002734    0.000324   -0.001188   (  0.000037    0.000013    0.000005 )
      -0.002065    0.001573    0.001009   (  0.000019    0.000007    0.000003 )
   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:
       7.85(7) 10.44(8) 13.07(8)       
      75.2(6)  90.4(6)  69.1(7)  
      V = 962(13) 
Primitive unit cell refinement
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
       0.000335    0.002142   -0.001250   (  0.000048    0.000017    0.000007 )
      -0.002734    0.000324   -0.001188   (  0.000037    0.000013    0.000005 )
      -0.002065    0.001573    0.001009   (  0.000019    0.000007    0.000003 )
   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:
       7.85(7) 10.44(8) 13.07(8)       
      75.2(6)  90.4(6)  69.1(7)  
      V = 962(13) 
   UB - matrix:
      -0.000335    0.002142    0.001250   (  0.000048    0.000017    0.000007 )
       0.002734    0.000324    0.001188   (  0.000037    0.000013    0.000005 )
       0.002065    0.001573   -0.001009   (  0.000019    0.000007    0.000003 )
   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 40 obs out of 40 (total:40,skipped:0) (100.00%)
    unit cell:
        7.85(7) 10.44(8)  13.07(8)       
      104.8(6)  90.4(6)  110.9(7)  
      V = 962(13) 
   UB - matrix:
      -0.000345    0.002149    0.001245   (  0.000040    0.000014    0.000006 )
       0.002746    0.000314    0.001188   (  0.000038    0.000013    0.000005 )
       0.002058    0.001576   -0.001009   (  0.000023    0.000008    0.000003 )
   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 47 obs out of 47 (total:47,skipped:0) (100.00%)
    unit cell:
        7.81(6) 10.38(7)  13.08(8)       
      104.6(5)  90.7(6)  110.4(7)  
      V = 956(12) 
   UB - matrix:
      -0.000345    0.002149    0.001245   (  0.000040    0.000014    0.000006 )
       0.002746    0.000314    0.001188   (  0.000038    0.000013    0.000005 )
       0.002058    0.001576   -0.001009   (  0.000023    0.000008    0.000003 )
   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 47 obs out of 47 (total:47,skipped:0) (100.00%)
    unit cell:
        7.81(6) 10.38(7)  13.08(8)       
      104.6(5)  90.7(6)  110.4(7)  
      V = 956(12) 
   UB - matrix:
      -0.000345    0.002149    0.001245   (  0.000040    0.000014    0.000006 )
       0.002746    0.000314    0.001188   (  0.000038    0.000013    0.000005 )
       0.002058    0.001576   -0.001009   (  0.000023    0.000008    0.000003 )
   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 47 obs out of 47 (total:47,skipped:0) (100.00%)
    unit cell:
        7.81(6) 10.38(7)  13.08(8)       
      104.6(5)  90.7(6)  110.4(7)  
      V = 956(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:46 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:46 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 262 peaks in the peak location table
262 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 12:55:46 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726743346!
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:   1 382(sub) 42(all), aP(31, 0)   10.20   10.27   10.59  62.75  82.51  79.36 pr:    967.68, r:     967.68
UM TTTSOLUTION  2:   2 333(sub) 38(all), aP(44, 0)    5.16    9.45   10.24  92.03 101.19  92.16 pr:    489.09, r:     489.09
UM TTTSOLUTION  3:   3 325(sub) 38(all), aP(44, 0)   10.17   10.58   14.19 104.43  96.13  97.38 pr:   1450.17, r:    1450.17
UM TTTSOLUTION  4:   4 300(sub) 38(all), aP(44, 0)   11.20   14.62   15.03 103.55 110.03  99.95 pr:   2160.36, r:    2160.36
Peak table: 500(sub) 42(all)
Best cell:   382 indexed, Niggli aP(31, 0):    10.20    10.27    10.59    62.75    82.51    79.36 prim:    967.68, red:     967.68
UM TTTSOLUTION  1:   5 382(sub) 42(all), aP(31, 0)   10.20   10.27   10.59  62.75  82.51  79.36 pr:    967.68, r:     967.68
UM TTTSOLUTION  2:   6 398(sub) 38(all), mC(14, 2)    6.53    7.81    9.40  89.41  93.42  89.18 pr:    239.10, r:     478.21
UM TTTSOLUTION  3:   7 322(sub) 38(all), mI(27, 2)   16.56    7.89   11.13  90.74  92.22  90.13 pr:    726.38, r:    1452.76
UM TTTSOLUTION  4:   8 371(sub) 38(all), aP(44, 0)    7.88    9.48   16.66  93.11 102.57  90.43 pr:   1212.60, r:    1212.60
UM TTTSOLUTION  5:   9 325(sub) 38(all), aP(44, 0)   10.17   10.58   14.19 104.43  96.13  97.38 pr:   1450.17, r:    1450.17
UM TTTSOLUTION  6:  10 360(sub) 38(all), aP(31, 0)   11.00   12.14   15.66  78.30  75.96  74.45 pr:   1932.43, r:    1932.43
UM TTTSOLUTION  7:  11 437(sub) 36(all), mI(41, 2)    6.53    7.81   18.81  89.17  93.49  89.37 pr:    479.13, r:     958.25
Peak table: 500(sub) 42(all)
Best cell:   382 indexed, Niggli aP(31, 0):    10.20    10.27    10.59    62.75    82.51    79.36 prim:    967.68, red:     967.68
UM TTTSOLUTION  1:  12 398(sub) 38(all), mC(14, 2)    6.53    7.81    9.40  89.41  93.42  89.18 pr:    239.10, r:     478.21
UM TTTSOLUTION  2:  13 322(sub) 38(all), mI(27, 2)   16.56    7.89   11.13  90.74  92.22  90.13 pr:    726.38, r:    1452.76
UM TTTSOLUTION  3:  14 372(sub) 38(all), mP(35, 1)    9.52    7.89   13.08  90.41  93.18  89.15 pr:    980.84, r:     980.84
UM TTTSOLUTION  4:  15 307(sub) 38(all), mP(34, 1)    6.54   23.91    9.43  90.02  93.14  90.06 pr:   1472.18, r:    1472.18
UM TTTSOLUTION  5:  16 337(sub) 38(all), aP(44, 0)   10.90   12.06   15.32 105.87  96.63 115.84 pr:   1678.86, r:    1678.86
UM TTTSOLUTION  6:  17 360(sub) 38(all), aP(31, 0)   11.75   12.37   15.68  77.99  89.94  80.88 pr:   2199.27, r:    2199.27
UM TTTSOLUTION  7:  18 437(sub) 36(all), mI(41, 2)    6.53    7.81   18.81  89.17  93.49  89.37 pr:    479.13, r:     958.25
Peak table: 500(sub) 42(all)
Best cell:   398 indexed, Niggli mC(14, 2):     6.53     7.81     9.40    89.41    93.42    89.18 prim:    239.10, red:     478.21
UM TTTSOLUTION  1:  19 359(sub) 40(all), mI(39, 2)   13.07    7.89   19.53  89.15 106.12  90.27 pr:    967.72, r:    1935.43
UM TTTSOLUTION  2:  20 420(sub) 42(all), aP(44, 0)   10.20   10.72   17.82  92.23 100.75  91.58 pr:   1912.31, r:    1912.31
UM TTTSOLUTION  3:  21 398(sub) 38(all), mC(14, 2)    6.53    7.81    9.40  89.41  93.42  89.18 pr:    239.10, r:     478.21
UM TTTSOLUTION  4:  22 322(sub) 38(all), mI(27, 2)   16.56    7.89   11.13  90.74  92.22  90.13 pr:    726.38, r:    1452.76
UM TTTSOLUTION  5:  23 307(sub) 38(all), mP(34, 1)    6.54   23.91    9.43  90.02  93.14  90.06 pr:   1472.18, r:    1472.18
UM TTTSOLUTION  6:  24 396(sub) 38(all), aP(31, 0)   11.08   12.18   13.97  67.26  74.15  83.07 pr:   1672.64, r:    1672.64
UM TTTSOLUTION  7:  25 360(sub) 38(all), aP(31, 0)   11.75   12.37   15.68  77.99  89.94  80.88 pr:   2199.27, r:    2199.27
Peak table: 500(sub) 42(all)
Best cell:   359 indexed, Niggli mI(39, 2):    13.07     7.89    19.53    89.15   106.12    90.27 prim:    967.72, red:    1935.43
UM TTTSOLUTION  1:  26 359(sub) 40(all), mI(39, 2)   13.07    7.89   19.53  89.15 106.12  90.27 pr:    967.72, r:    1935.43
UM TTTSOLUTION  2:  27 420(sub) 42(all), aP(44, 0)   10.20   10.72   17.82  92.23 100.75  91.58 pr:   1912.31, r:    1912.31
UM TTTSOLUTION  3:  28 419(sub) 40(all), aP(31, 0)   10.58   14.44   17.05  87.45  74.44  73.42 pr:   2402.60, r:    2402.60
UM TTTSOLUTION  4:  29 403(sub) 40(all), aP(31, 0)   13.09   15.02   15.71  74.90  75.90  79.82 pr:   2870.02, r:    2870.02
UM TTTSOLUTION  5:  30 398(sub) 38(all), mC(14, 2)    6.53    7.81    9.40  89.41  93.42  89.18 pr:    239.10, r:     478.21
UM TTTSOLUTION  6:  31 434(sub) 38(all), mI(41, 2)    6.53    7.87   18.83  89.43  93.47  89.39 pr:    482.75, r:     965.50
UM TTTSOLUTION  7:  32 322(sub) 38(all), mI(27, 2)   16.56    7.89   11.13  90.74  92.22  90.13 pr:    726.38, r:    1452.76
Peak table: 500(sub) 42(all)
Best cell:   359 indexed, Niggli mI(39, 2):    13.07     7.89    19.53    89.15   106.12    90.27 prim:    967.72, red:    1935.43
UM TTTSOLUTION  1:  33 359(sub) 40(all), mI(39, 2)   13.07    7.89   19.53  89.15 106.12  90.27 pr:    967.72, r:    1935.43
UM TTTSOLUTION  2:  34 420(sub) 42(all), aP(44, 0)   10.20   10.72   17.82  92.23 100.75  91.58 pr:   1912.31, r:    1912.31
UM TTTSOLUTION  3:  35 427(sub) 42(all), aP(44, 0)    7.85   10.33   19.65 105.03  90.02 110.34 pr:   1434.72, r:    1434.72
UM TTTSOLUTION  4:  36 419(sub) 40(all), aP(31, 0)   10.58   14.44   17.05  87.45  74.44  73.42 pr:   2402.60, r:    2402.60
UM TTTSOLUTION  5:  37 403(sub) 40(all), aP(31, 0)   13.09   15.02   15.71  74.90  75.90  79.82 pr:   2870.02, r:    2870.02
UM TTTSOLUTION  6:  38 398(sub) 38(all), mC(14, 2)    6.53    7.81    9.40  89.41  93.42  89.18 pr:    239.10, r:     478.21
UM TTTSOLUTION  7:  39 434(sub) 38(all), mI(41, 2)    6.53    7.87   18.83  89.43  93.47  89.39 pr:    482.75, r:     965.50
Peak table: 500(sub) 42(all)
Best cell:   359 indexed, Niggli mI(39, 2):    13.07     7.89    19.53    89.15   106.12    90.27 prim:    967.72, red:    1935.43
UM TTTSOLUTION  1:  40 359(sub) 40(all), mI(39, 2)   13.07    7.89   19.53  89.15 106.12  90.27 pr:    967.72, r:    1935.43
UM TTTSOLUTION  2:  41 420(sub) 42(all), aP(44, 0)   10.20   10.72   17.82  92.23 100.75  91.58 pr:   1912.31, r:    1912.31
UM TTTSOLUTION  3:  42 427(sub) 42(all), aP(44, 0)    7.85   10.33   19.65 105.03  90.02 110.34 pr:   1434.72, r:    1434.72
UM TTTSOLUTION  4:  43 419(sub) 40(all), aP(31, 0)   10.58   14.44   17.05  87.45  74.44  73.42 pr:   2402.60, r:    2402.60
UM TTTSOLUTION  5:  44 403(sub) 40(all), aP(31, 0)   13.09   15.02   15.71  74.90  75.90  79.82 pr:   2870.02, r:    2870.02
UM TTTSOLUTION  6:  45 398(sub) 38(all), mC(14, 2)    6.53    7.81    9.40  89.41  93.42  89.18 pr:    239.10, r:     478.21
UM TTTSOLUTION  7:  46 434(sub) 38(all), mI(41, 2)    6.53    7.87   18.83  89.43  93.47  89.39 pr:    482.75, r:     965.50
Peak table: 500(sub) 42(all)
Best cell:   359 indexed, Niggli mI(39, 2):    13.07     7.89    19.53    89.15   106.12    90.27 prim:    967.72, red:    1935.43
Make subset: 0.00008
Make T-vectors: 0.05303
Make unit cell: 0.12471
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.000320   -0.002140   -0.000183   (  0.000040    0.000014    0.000006 )
       0.002723   -0.000329   -0.001022   (  0.000038    0.000013    0.000005 )
       0.002066   -0.001573    0.001795   (  0.000023    0.000008    0.000003 )
   M - matrix:
       0.000012   -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:
       7.96(7) 10.76(9) 13.13(8)       
      69.2(7)  90.6(6)  69.9(8)  
      V = 975(13) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.000357   -0.002150   -0.000171   (  0.000041    0.000015    0.000013 )
       0.002681   -0.000342   -0.001008   (  0.000035    0.000012    0.000011 )
       0.002057   -0.001576    0.001798   (  0.000016    0.000006    0.000005 )
   M - matrix:
       0.000012   -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:
       7.96(7) 10.76(9) 13.13(8)       
      69.2(7)  90.6(6)  69.9(8)  
      V = 975(13) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.000357   -0.002150   -0.000171   (  0.000041    0.000015    0.000013 )
       0.002681   -0.000342   -0.001008   (  0.000035    0.000012    0.000011 )
       0.002057   -0.001576    0.001798   (  0.000016    0.000006    0.000005 )
   M - matrix:
       0.000012   -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:
       7.96(7) 10.76(9) 13.13(8)       
      69.2(7)  90.6(6)  69.9(8)  
      V = 975(13) 
Primitive unit cell refinement
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.000357   -0.002150   -0.000171   (  0.000041    0.000015    0.000013 )
       0.002681   -0.000342   -0.001008   (  0.000035    0.000012    0.000011 )
       0.002057   -0.001576    0.001798   (  0.000016    0.000006    0.000005 )
   M - matrix:
       0.000012   -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:
       7.96(7) 10.76(9) 13.13(8)       
      69.2(7)  90.6(6)  69.9(8)  
      V = 975(13) 
   No constraint
   UB - matrix:
       0.001243   -0.001475    0.001083   (  0.000005    0.000042    0.000007 )
       0.001178    0.002491    0.000174   (  0.000005    0.000041    0.000006 )
      -0.001011    0.001257    0.000790   (  0.000002    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:
       0.001243   -0.001475    0.001083   (  0.000005    0.000042    0.000007 )
       0.001178    0.002491    0.000174   (  0.000005    0.000041    0.000006 )
      -0.001011    0.001257    0.000790   (  0.000002    0.000018    0.000003 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000029    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000001 )
UB fit with 40 obs out of 42 (total:42,skipped:0) (95.24%)
    unit cell:
      13.15(9)   7.96(7) 19.36(9)       
      88.1(5)  106.2(5)  89.0(6)  
      V = 1943(20) 
    unit cell:
      13(3)   8(12) 19(6)       
      88(6) 106(14) 90(2) 
      V = 1943(2000) 
   No constraint
   UB - matrix:
       0.001248   -0.001399    0.001071   (  0.000005    0.000042    0.000006 )
       0.001185    0.002566    0.000160   (  0.000005    0.000040    0.000006 )
      -0.001009    0.001266    0.000788   (  0.000003    0.000023    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:
       0.001248   -0.001399    0.001071   (  0.000005    0.000042    0.000006 )
       0.001185    0.002566    0.000160   (  0.000005    0.000040    0.000006 )
      -0.001009    0.001266    0.000788   (  0.000003    0.000023    0.000003 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012   -0.000000   (  0.000000    0.000003    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 48 (total:48,skipped:0) (100.00%)
    unit cell:
      13.08(8)   7.88(7) 19.48(10)       
      88.7(5)  105.9(5)  90.5(6)   
      V = 1932(20) 
    unit cell:
      13.36(10)   8(1) 19.9(4)       
      87(6)     106(2) 92(4)   
      V = 1932(200) 
   No constraint
   UB - matrix:
       0.001248   -0.001399    0.001071   (  0.000005    0.000042    0.000006 )
       0.001185    0.002566    0.000160   (  0.000005    0.000040    0.000006 )
      -0.001009    0.001266    0.000788   (  0.000003    0.000023    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:
       0.001248   -0.001399    0.001071   (  0.000005    0.000042    0.000006 )
       0.001185    0.002566    0.000160   (  0.000005    0.000040    0.000006 )
      -0.001009    0.001266    0.000788   (  0.000003    0.000023    0.000003 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012   -0.000000   (  0.000000    0.000003    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 48 (total:48,skipped:0) (100.00%)
    unit cell:
      13.08(8)   7.88(7) 19.48(10)       
      88.7(5)  105.9(5)  90.5(6)   
      V = 1932(20) 
    unit cell:
      13.36(10)   8(1) 19.9(4)       
      87(6)     106(2) 92(4)   
      V = 1932(200) 
   No constraint
   UB - matrix:
       0.001248   -0.001399    0.001071   (  0.000005    0.000042    0.000006 )
       0.001185    0.002566    0.000160   (  0.000005    0.000040    0.000006 )
      -0.001009    0.001266    0.000788   (  0.000003    0.000023    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:
       0.001248   -0.001399    0.001071   (  0.000005    0.000042    0.000006 )
       0.001185    0.002566    0.000160   (  0.000005    0.000040    0.000006 )
      -0.001009    0.001266    0.000788   (  0.000003    0.000023    0.000003 )
   M - matrix:
       0.000004    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000012   -0.000000   (  0.000000    0.000003    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 48 (total:48,skipped:0) (100.00%)
    unit cell:
      13.08(8)   7.88(7) 19.48(10)       
      88.7(5)  105.9(5)  90.5(6)   
      V = 1932(20) 
    unit cell:
      13.36(10)   8(1) 19.9(4)       
      87(6)     106(2) 92(4)   
      V = 1932(200) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:47 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 271 peaks in the peak location table
271 peak locations are merged to 50 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 50 unindexed peaks to the CrysAlis peak table (50 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
42 peak differences on 33 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 1726743347!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTT INFO: pt expand to increase number of reflections (ioksetupdirax)!
UM TTTSOLUTION  1:   1 476(sub) 42(all), aP(31, 0)    6.58    7.96   10.35  69.21  74.46  89.04 pr:    486.31, r:     486.31
UM TTTSOLUTION  2:   2 381(sub) 42(all), mC(14, 2)   10.96   17.58   25.20  90.20  91.86  89.70 pr:   2425.25, r:    4850.49
UM TTTSOLUTION  3:   3 445(sub) 42(all), aP(31, 0)   10.24   10.33   10.38  63.93  83.94  79.39 pr:    968.77, r:     968.77
UM TTTSOLUTION  4:   4 417(sub) 40(all), mC(28, 2)    6.60   42.98   10.59  90.75 104.15  89.99 pr:   1455.12, r:    2910.25
UM TTTSOLUTION  5:   5 399(sub) 40(all), aP(44, 0)    6.57   10.37   29.73  91.82  94.61 105.28 pr:   1943.84, r:    1943.84
UM TTTSOLUTION  6:   6 343(sub) 36(all), mI(43, 2)   10.56   50.25   18.45  89.25  94.95  90.54 pr:   4879.27, r:    9758.54
UM TTTSOLUTION  7:   7 384(sub) 34(all), aP(44, 0)   10.39   13.77   24.47  91.63  98.38 100.81 pr:   3399.25, r:    3399.25
Peak table: 500(sub) 42(all)
Best cell:   476 indexed, Niggli aP(31, 0):     6.58     7.96    10.35    69.21    74.46    89.04 prim:    486.31, red:     486.31
UM TTTSOLUTION  1:   8 476(sub) 42(all), aP(31, 0)    6.58    7.96   10.35  69.21  74.46  89.04 pr:    486.31, r:     486.31
UM TTTSOLUTION  2:   9 381(sub) 42(all), mC(14, 2)   10.96   17.58   25.20  90.20  91.86  89.70 pr:   2425.25, r:    4850.49
UM TTTSOLUTION  3:  10 445(sub) 42(all), aP(31, 0)   10.24   10.33   10.38  63.93  83.94  79.39 pr:    968.77, r:     968.77
UM TTTSOLUTION  4:  11 417(sub) 40(all), mC(28, 2)    6.60   42.98   10.59  90.75 104.15  89.99 pr:   1455.12, r:    2910.25
UM TTTSOLUTION  5:  12 399(sub) 40(all), aP(44, 0)    6.57   10.37   29.73  91.82  94.61 105.28 pr:   1943.84, r:    1943.84
UM TTTSOLUTION  6:  13 343(sub) 36(all), mI(43, 2)   10.56   50.25   18.45  89.25  94.95  90.54 pr:   4879.27, r:    9758.54
UM TTTSOLUTION  7:  14 384(sub) 34(all), aP(44, 0)   10.39   13.77   24.47  91.63  98.38 100.81 pr:   3399.25, r:    3399.25
Peak table: 500(sub) 42(all)
Best cell:   476 indexed, Niggli aP(31, 0):     6.58     7.96    10.35    69.21    74.46    89.04 prim:    486.31, red:     486.31
UM TTTSOLUTION  1:  15 476(sub) 42(all), aP(31, 0)    6.58    7.96   10.35  69.21  74.46  89.04 pr:    486.31, r:     486.31
UM TTTSOLUTION  2:  16 381(sub) 42(all), mC(14, 2)   10.96   17.58   25.20  90.20  91.86  89.70 pr:   2425.25, r:    4850.49
UM TTTSOLUTION  3:  17 445(sub) 42(all), aP(31, 0)   10.24   10.33   10.38  63.93  83.94  79.39 pr:    968.77, r:     968.77
UM TTTSOLUTION  4:  18 417(sub) 40(all), mC(28, 2)    6.60   42.98   10.59  90.75 104.15  89.99 pr:   1455.12, r:    2910.25
UM TTTSOLUTION  5:  19 399(sub) 40(all), aP(44, 0)    6.57   10.37   29.73  91.82  94.61 105.28 pr:   1943.84, r:    1943.84
UM TTTSOLUTION  6:  20 343(sub) 36(all), mI(43, 2)   10.56   50.25   18.45  89.25  94.95  90.54 pr:   4879.27, r:    9758.54
UM TTTSOLUTION  7:  21 384(sub) 34(all), aP(44, 0)   10.39   13.77   24.47  91.63  98.38 100.81 pr:   3399.25, r:    3399.25
Peak table: 500(sub) 42(all)
Best cell:   476 indexed, Niggli aP(31, 0):     6.58     7.96    10.35    69.21    74.46    89.04 prim:    486.31, red:     486.31
UM TTTSOLUTION  1:  22 476(sub) 42(all), aP(31, 0)    6.58    7.96   10.35  69.21  74.46  89.04 pr:    486.31, r:     486.31
UM TTTSOLUTION  2:  23 381(sub) 42(all), mC(14, 2)   10.96   17.58   25.20  90.20  91.86  89.70 pr:   2425.25, r:    4850.49
UM TTTSOLUTION  3:  24 445(sub) 42(all), aP(31, 0)   10.24   10.33   10.38  63.93  83.94  79.39 pr:    968.77, r:     968.77
UM TTTSOLUTION  4:  25 417(sub) 40(all), mC(28, 2)    6.60   42.98   10.59  90.75 104.15  89.99 pr:   1455.12, r:    2910.25
UM TTTSOLUTION  5:  26 399(sub) 40(all), aP(44, 0)    6.57   10.37   29.73  91.82  94.61 105.28 pr:   1943.84, r:    1943.84
UM TTTSOLUTION  6:  27 343(sub) 36(all), mI(43, 2)   10.56   50.25   18.45  89.25  94.95  90.54 pr:   4879.27, r:    9758.54
UM TTTSOLUTION  7:  28 384(sub) 34(all), aP(44, 0)   10.39   13.77   24.47  91.63  98.38 100.81 pr:   3399.25, r:    3399.25
Peak table: 500(sub) 42(all)
Best cell:   476 indexed, Niggli aP(31, 0):     6.58     7.96    10.35    69.21    74.46    89.04 prim:    486.31, red:     486.31
Make subset: 0.00010
Make T-vectors: 0.04071
Make unit cell: 0.07927
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002486    0.000389    0.002164   (  0.000005    0.000042    0.000006 )
      -0.002356   -0.002666    0.000350   (  0.000005    0.000040    0.000006 )
       0.002021   -0.002050    0.001579   (  0.000003    0.000023    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:
       6.57(4)  7.95(6) 10.38(6)       
      69.2(6)  74.6(5)  89.1(5)  
      V = 487(5) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002485    0.000382    0.002158   (  0.000011    0.000038    0.000014 )
      -0.002356   -0.002670    0.000345   (  0.000009    0.000031    0.000011 )
       0.002021   -0.002054    0.001577   (  0.000004    0.000015    0.000005 )
   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(4)  7.95(6) 10.38(6)       
      69.2(6)  74.6(5)  89.1(5)  
      V = 487(5) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002485    0.000382    0.002158   (  0.000011    0.000038    0.000014 )
      -0.002356   -0.002670    0.000345   (  0.000009    0.000031    0.000011 )
       0.002021   -0.002054    0.001577   (  0.000004    0.000015    0.000005 )
   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(4)  7.95(6) 10.38(6)       
      69.2(6)  74.6(5)  89.1(5)  
      V = 487(5) 
Primitive unit cell refinement
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
      -0.002485    0.000382    0.002158   (  0.000011    0.000038    0.000014 )
      -0.002356   -0.002670    0.000345   (  0.000009    0.000031    0.000011 )
       0.002021   -0.002054    0.001577   (  0.000004    0.000015    0.000005 )
   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(4)  7.95(6) 10.38(6)       
      69.2(6)  74.6(5)  89.1(5)  
      V = 487(5) 
   UB - matrix:
      -0.002485    0.000382    0.002158   (  0.000011    0.000038    0.000014 )
      -0.002356   -0.002670    0.000345   (  0.000009    0.000031    0.000011 )
       0.002021   -0.002054    0.001577   (  0.000004    0.000015    0.000005 )
   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 42 (total:42,skipped:0) (100.00%)
    unit cell:
       6.57(4)  7.95(6) 10.38(6)       
      69.2(6)  74.6(5)  89.1(5)  
      V = 487(5) 
   UB - matrix:
      -0.002491    0.000343    0.002148   (  0.000008    0.000030    0.000011 )
      -0.002368   -0.002719    0.000323   (  0.000008    0.000029    0.000010 )
       0.002021   -0.002046    0.001579   (  0.000005    0.000017    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 50 obs out of 50 (total:50,skipped:0) (100.00%)
    unit cell:
       6.54(3)  7.89(5) 10.39(5)       
      69.3(5)  75.3(4)  90.4(4)  
      V = 483(5) 
   UB - matrix:
      -0.002491    0.000343    0.002148   (  0.000008    0.000030    0.000011 )
      -0.002368   -0.002719    0.000323   (  0.000008    0.000029    0.000010 )
       0.002021   -0.002046    0.001579   (  0.000005    0.000017    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 50 obs out of 50 (total:50,skipped:0) (100.00%)
    unit cell:
       6.54(3)  7.89(5) 10.39(5)       
      69.3(5)  75.3(4)  90.4(4)  
      V = 483(5) 
   UB - matrix:
      -0.002491    0.000343    0.002148   (  0.000008    0.000030    0.000011 )
      -0.002368   -0.002719    0.000323   (  0.000008    0.000029    0.000010 )
       0.002021   -0.002046    0.001579   (  0.000005    0.000017    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 50 obs out of 50 (total:50,skipped:0) (100.00%)
    unit cell:
       6.54(3)  7.89(5) 10.39(5)       
      69.3(5)  75.3(4)  90.4(4)  
      V = 483(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:47 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 277 peaks in the peak location table
277 peak locations are merged to 51 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 51 unindexed peaks to the CrysAlis peak table (51 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
40 peak differences on 35 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 1726743347!
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:   1 464(sub) 40(all), aP(31, 0)    7.87   10.75   13.09  68.95  89.95  70.01 pr:    962.16, r:     962.16
UM TTTSOLUTION  2:   2 414(sub) 40(all), aP(44, 0)   10.93   13.65   15.29 116.06  96.04 104.15 pr:   1927.33, r:    1927.33
UM TTTSOLUTION  3:   3 411(sub) 36(all), oI(19, 4)    7.88   11.80   15.64  89.74  89.25  90.33 pr:    727.40, r:    1454.81
UM TTTSOLUTION  4:   4 441(sub) 36(all), mC(14, 2)    6.54    7.96    9.38  89.08  93.49  89.84 pr:    243.41, r:     486.82
UM TTTSOLUTION  5:   5 415(sub) 36(all), aP(44, 0)    5.14   10.81   21.99  94.71  91.69  92.69 pr:   1216.14, r:    1216.14
UM TTTSOLUTION  6:   6 414(sub) 36(all), aP(44, 0)   10.25   10.58   14.09 103.97  95.83  98.18 pr:   1453.99, r:    1453.99
UM TTTSOLUTION  7:   7 384(sub) 36(all), aP(31, 0)   10.49   10.59   15.65  86.41  78.68  84.28 pr:   1695.62, r:    1695.62
Peak table: 500(sub) 40(all)
Best cell:   464 indexed, Niggli aP(31, 0):     7.87    10.75    13.09    68.95    89.95    70.01 prim:    962.16, red:     962.16
UM TTTSOLUTION  1:   8 464(sub) 40(all), aP(31, 0)    7.87   10.75   13.09  68.95  89.95  70.01 pr:    962.16, r:     962.16
UM TTTSOLUTION  2:   9 464(sub) 40(all), aP(31, 0)   10.21   10.58   14.47  73.37  74.85  81.93 pr:   1443.04, r:    1443.04
UM TTTSOLUTION  3:  10 414(sub) 40(all), aP(44, 0)   10.93   13.65   15.29 116.06  96.04 104.15 pr:   1927.33, r:    1927.33
UM TTTSOLUTION  4:  11 432(sub) 40(all), aP(44, 0)   10.21   10.82   21.96  94.50  92.13  92.52 pr:   2414.11, r:    2414.11
UM TTTSOLUTION  5:  12 411(sub) 36(all), oI(19, 4)    7.88   11.80   15.64  89.74  89.25  90.33 pr:    727.40, r:    1454.81
UM TTTSOLUTION  6:  13 441(sub) 36(all), mC(14, 2)    6.54    7.96    9.38  89.08  93.49  89.84 pr:    243.41, r:     486.82
UM TTTSOLUTION  7:  14 467(sub) 36(all), mI(41, 2)    6.53    7.87   18.81  89.24  93.45  89.55 pr:    482.71, r:     965.42
Peak table: 500(sub) 40(all)
Best cell:   464 indexed, Niggli aP(31, 0):     7.87    10.75    13.09    68.95    89.95    70.01 prim:    962.16, red:     962.16
UM TTTSOLUTION  1:  15 464(sub) 40(all), aP(31, 0)   10.21   10.58   14.47  73.37  74.85  81.93 pr:   1443.04, r:    1443.04
UM TTTSOLUTION  2:  16 414(sub) 40(all), aP(44, 0)   10.93   13.65   15.29 116.06  96.04 104.15 pr:   1927.33, r:    1927.33
UM TTTSOLUTION  3:  17 432(sub) 40(all), aP(44, 0)   10.21   10.82   21.96  94.50  92.13  92.52 pr:   2414.11, r:    2414.11
UM TTTSOLUTION  4:  18 411(sub) 36(all), oI(19, 4)    7.88   11.80   15.64  89.74  89.25  90.33 pr:    727.40, r:    1454.81
UM TTTSOLUTION  5:  19 441(sub) 36(all), mC(14, 2)    6.54    7.96    9.38  89.08  93.49  89.84 pr:    243.41, r:     486.82
UM TTTSOLUTION  6:  20 467(sub) 36(all), mI(41, 2)    6.53    7.87   18.81  89.24  93.45  89.55 pr:    482.71, r:     965.42
UM TTTSOLUTION  7:  21 422(sub) 36(all), mC(25, 2)   13.06   15.84    9.40  89.31  93.48  89.56 pr:    969.87, r:    1939.73
Peak table: 500(sub) 40(all)
Best cell:   464 indexed, Niggli aP(31, 0):    10.21    10.58    14.47    73.37    74.85    81.93 prim:   1443.04, red:    1443.04
UM TTTSOLUTION  1:  22 464(sub) 40(all), aP(31, 0)   10.21   10.58   14.47  73.37  74.85  81.93 pr:   1443.04, r:    1443.04
UM TTTSOLUTION  2:  23 414(sub) 40(all), aP(44, 0)   10.93   13.65   15.29 116.06  96.04 104.15 pr:   1927.33, r:    1927.33
UM TTTSOLUTION  3:  24 432(sub) 40(all), aP(44, 0)   10.21   10.82   21.96  94.50  92.13  92.52 pr:   2414.11, r:    2414.11
UM TTTSOLUTION  4:  25 411(sub) 36(all), oI(19, 4)    7.88   11.80   15.64  89.74  89.25  90.33 pr:    727.40, r:    1454.81
UM TTTSOLUTION  5:  26 441(sub) 36(all), mC(14, 2)    6.54    7.96    9.38  89.08  93.49  89.84 pr:    243.41, r:     486.82
UM TTTSOLUTION  6:  27 467(sub) 36(all), mI(41, 2)    6.53    7.87   18.81  89.24  93.45  89.55 pr:    482.71, r:     965.42
UM TTTSOLUTION  7:  28 422(sub) 36(all), mC(25, 2)   13.06   15.84    9.40  89.31  93.48  89.56 pr:    969.87, r:    1939.73
Peak table: 500(sub) 40(all)
Best cell:   464 indexed, Niggli aP(31, 0):    10.21    10.58    14.47    73.37    74.85    81.93 prim:   1443.04, red:    1443.04
Make subset: 0.00008
Make T-vectors: 0.03109
Make unit cell: 0.06379
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
      -0.000831    0.000485    0.001664   (  0.000008    0.000030    0.000011 )
       0.002388    0.000336   -0.000008   (  0.000008    0.000029    0.000010 )
      -0.000352    0.002410   -0.000834   (  0.000005    0.000017    0.000006 )
   M - matrix:
       0.000007   -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    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.18(15) 10.59(4) 14.50(14)       
      73.3(6)   75(1)    82.2(7)   
      V = 1443(20) 
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
      -0.000818    0.000483    0.001659   (  0.000047    0.000003    0.000017 )
       0.002399    0.000335   -0.000012   (  0.000036    0.000002    0.000013 )
      -0.000344    0.002410   -0.000837   (  0.000018    0.000001    0.000007 )
   M - matrix:
       0.000007   -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    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.18(15) 10.59(4) 14.50(14)       
      73.3(6)   75(1)    82.2(7)   
      V = 1443(20) 
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
      -0.000818    0.000483    0.001659   (  0.000047    0.000003    0.000017 )
       0.002399    0.000335   -0.000012   (  0.000036    0.000002    0.000013 )
      -0.000344    0.002410   -0.000837   (  0.000018    0.000001    0.000007 )
   M - matrix:
       0.000007   -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    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.18(15) 10.59(4) 14.50(14)       
      73.3(6)   75(1)    82.2(7)   
      V = 1443(20) 
Primitive unit cell refinement
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
   UB - matrix:
      -0.000818    0.000483    0.001659   (  0.000047    0.000003    0.000017 )
       0.002399    0.000335   -0.000012   (  0.000036    0.000002    0.000013 )
      -0.000344    0.002410   -0.000837   (  0.000018    0.000001    0.000007 )
   M - matrix:
       0.000007   -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    0.000003   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.18(15) 10.59(4) 14.50(14)       
      73.3(6)   75(1)    82.2(7)   
      V = 1443(20) 
   UB - matrix:
      -0.000818    0.000483    0.001659   (  0.000047    0.000003    0.000017 )
       0.002399    0.000335   -0.000012   (  0.000036    0.000002    0.000013 )
      -0.000344    0.002410   -0.000837   (  0.000018    0.000001    0.000007 )
   M - matrix:
       0.000007   -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    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 40 (total:40,skipped:0) (100.00%)
    unit cell:
      10.18(15) 10.59(4) 14.50(14)       
      73.3(6)   75(1)    82.2(7)   
      V = 1443(20) 
   UB - matrix:
      -0.000813    0.000487    0.001655   (  0.000029    0.000003    0.000011 )
       0.002382    0.000332   -0.000008   (  0.000027    0.000002    0.000010 )
      -0.000351    0.002409   -0.000834   (  0.000016    0.000001    0.000006 )
   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    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
      10.24(11) 10.59(3) 14.52(9)       
      73.4(4)   75.2(8)  82.0(5)  
      V = 1455(18) 
   UB - matrix:
      -0.000813    0.000487    0.001655   (  0.000029    0.000003    0.000011 )
       0.002382    0.000332   -0.000008   (  0.000027    0.000002    0.000010 )
      -0.000351    0.002409   -0.000834   (  0.000016    0.000001    0.000006 )
   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    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
      10.24(11) 10.59(3) 14.52(9)       
      73.4(4)   75.2(8)  82.0(5)  
      V = 1455(18) 
   UB - matrix:
      -0.000813    0.000487    0.001655   (  0.000029    0.000003    0.000011 )
       0.002382    0.000332   -0.000008   (  0.000027    0.000002    0.000010 )
      -0.000351    0.002409   -0.000834   (  0.000016    0.000001    0.000006 )
   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    0.000003   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 51 (total:51,skipped:0) (100.00%)
    unit cell:
      10.24(11) 10.59(3) 14.52(9)       
      73.4(4)   75.2(8)  82.0(5)  
      V = 1455(18) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:47 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:48 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: 288 peaks in the peak location table
288 peak locations are merged to 53 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 53 unindexed peaks to the CrysAlis peak table (53 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
42 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 1726743348!
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:   1 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  2:   2 398(sub) 38(all), mC(14, 2)    6.53    7.82    9.39  89.30  93.34  89.35 pr:    239.45, r:     478.89
UM TTTSOLUTION  3:   3 425(sub) 38(all), aP(31, 0)    6.55   10.61   12.35  64.94  74.81  75.02 pr:    739.66, r:     739.66
UM TTTSOLUTION  4:   4 365(sub) 38(all), aP(31, 0)    5.17   13.70   14.26  85.32  83.14  80.63 pr:    986.98, r:     986.98
UM TTTSOLUTION  5:   5 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  6:   6 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   437 indexed, Niggli aP(31, 0):     6.56    10.59    22.05    86.00    82.31    75.12 prim:   1467.37, red:    1467.37
UM TTTSOLUTION  1:   7 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  2:   8 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  3:   9 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  4:  10 410(sub) 38(all), mP(34, 1)    6.55   23.65    9.43  90.45  93.33  90.13 pr:   1456.84, r:    1456.84
UM TTTSOLUTION  5:  11 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  12 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  13 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   454 indexed, Niggli mC(14, 2):     6.55     7.92     9.41    90.94    93.34    89.76 prim:    243.39, red:     486.79
UM TTTSOLUTION  1:  14 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  2:  15 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  3:  16 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  4:  17 410(sub) 38(all), mP(34, 1)    6.55   23.65    9.43  90.45  93.33  90.13 pr:   1456.84, r:    1456.84
UM TTTSOLUTION  5:  18 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  19 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  20 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   454 indexed, Niggli mC(14, 2):     6.55     7.92     9.41    90.94    93.34    89.76 prim:    243.39, red:     486.79
UM TTTSOLUTION  1:  21 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  2:  22 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  3:  23 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  4:  24 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  5:  25 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  26 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  27 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.29    10.50    20.48    83.52    79.43    63.39 prim:   1942.07, red:    1942.07
UM TTTSOLUTION  1:  28 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  2:  29 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  3:  30 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  4:  31 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  5:  32 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  33 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  34 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.29    10.50    20.48    83.52    79.43    63.39 prim:   1942.07, red:    1942.07
UM TTTSOLUTION  1:  35 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  36 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  37 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  38 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  5:  39 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  6:  40 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  7:  41 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
UM TTTSOLUTION  1:  42 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  43 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  44 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  45 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  5:  46 481(sub) 38(all), mI(41, 2)    6.55    7.90   18.84  89.49  93.30  90.04 pr:    486.59, r:     973.18
UM TTTSOLUTION  6:  47 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  7:  48 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
UM TTTSOLUTION  1:  49 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  50 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  51 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  52 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  5:  53 481(sub) 38(all), mI(41, 2)    6.55    7.90   18.84  89.49  93.30  90.04 pr:    486.59, r:     973.18
UM TTTSOLUTION  6:  54 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  7:  55 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
UM TTTSOLUTION  1:  56 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  57 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  58 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  59 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  5:  60 481(sub) 38(all), mI(41, 2)    6.55    7.90   18.84  89.49  93.30  90.04 pr:    486.59, r:     973.18
UM TTTSOLUTION  6:  61 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  7:  62 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
Make subset: 0.00008
Make T-vectors: 0.08382
Make unit cell: 0.16655
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000339    0.002149   -0.001251   (  0.000029    0.000003    0.000011 )
      -0.002702    0.000336   -0.001183   (  0.000027    0.000002    0.000010 )
      -0.002074    0.001571    0.001007   (  0.000016    0.000001    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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000326    0.002139   -0.001251   (  0.000028    0.000011    0.000003 )
      -0.002693    0.000338   -0.001181   (  0.000022    0.000008    0.000003 )
      -0.002081    0.001567    0.001006   (  0.000011    0.000004    0.000001 )
   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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000326    0.002139   -0.001251   (  0.000028    0.000011    0.000003 )
      -0.002693    0.000338   -0.001181   (  0.000022    0.000008    0.000003 )
      -0.002081    0.001567    0.001006   (  0.000011    0.000004    0.000001 )
   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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
Primitive unit cell refinement
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000326    0.002139   -0.001251   (  0.000028    0.000011    0.000003 )
      -0.002693    0.000338   -0.001181   (  0.000022    0.000008    0.000003 )
      -0.002081    0.001567    0.001006   (  0.000011    0.000004    0.000001 )
   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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
   No constraint
   UB - matrix:
      -0.001076    0.001431   -0.001249   (  0.000005    0.000030    0.000003 )
      -0.000172   -0.002509   -0.001180   (  0.000004    0.000027    0.000003 )
      -0.000786   -0.001287    0.001007   (  0.000002    0.000013    0.000001 )
   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:
      -0.001076    0.001431   -0.001249   (  0.000005    0.000030    0.000003 )
      -0.000172   -0.002509   -0.001180   (  0.000004    0.000027    0.000003 )
      -0.000786   -0.001287    0.001007   (  0.000002    0.000013    0.000001 )
   M - matrix:
       0.000002    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002   -0.000001   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 42 (total:42,skipped:0) (95.24%)
    unit cell:
      19.48(7)   7.94(5) 13.14(6)       
      89.2(4)  106.4(3)  89.0(4)  
      V = 1949(17) 
    unit cell:
      18(3)   16(7)   11(1)        
      58(30) 123(20) 129(40) 
      V = 1949(900) 
   No constraint
   UB - matrix:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   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:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
      19.49(7)   7.92(5) 13.10(6)       
      90.2(4)  106.0(4)  88.8(4)  
      V = 1943(17) 
    unit cell:
      19.4(2)   8.0(7) 13.00(4)       
      89(2)   106.2(8) 90(4)    
      V = 1943(160) 
   No constraint
   UB - matrix:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   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:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
      19.49(7)   7.92(5) 13.10(6)       
      90.2(4)  106.0(4)  88.8(4)  
      V = 1943(17) 
    unit cell:
      19.4(2)   8.0(7) 13.00(4)       
      89(2)   106.2(8) 90(4)    
      V = 1943(160) 
   No constraint
   UB - matrix:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   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:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
      19.49(7)   7.92(5) 13.10(6)       
      90.2(4)  106.0(4)  88.8(4)  
      V = 1943(17) 
    unit cell:
      19.4(2)   8.0(7) 13.00(4)       
      89(2)   106.2(8) 90(4)    
      V = 1943(160) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:48 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:48 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: 294 peaks in the peak location table
294 peak locations are merged to 53 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 53 unindexed peaks to the CrysAlis peak table (53 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
42 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 1726743348!
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:   1 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  2:   2 398(sub) 38(all), mC(14, 2)    6.53    7.82    9.39  89.30  93.34  89.35 pr:    239.45, r:     478.89
UM TTTSOLUTION  3:   3 425(sub) 38(all), aP(31, 0)    6.55   10.61   12.35  64.94  74.81  75.02 pr:    739.66, r:     739.66
UM TTTSOLUTION  4:   4 365(sub) 38(all), aP(31, 0)    5.17   13.70   14.26  85.32  83.14  80.63 pr:    986.98, r:     986.98
UM TTTSOLUTION  5:   5 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  6:   6 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   437 indexed, Niggli aP(31, 0):     6.56    10.59    22.05    86.00    82.31    75.12 prim:   1467.37, red:    1467.37
UM TTTSOLUTION  1:   7 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  2:   8 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  3:   9 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  4:  10 410(sub) 38(all), mP(34, 1)    6.55   23.65    9.43  90.45  93.33  90.13 pr:   1456.84, r:    1456.84
UM TTTSOLUTION  5:  11 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  12 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  13 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   454 indexed, Niggli mC(14, 2):     6.55     7.92     9.41    90.94    93.34    89.76 prim:    243.39, red:     486.79
UM TTTSOLUTION  1:  14 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  2:  15 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  3:  16 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  4:  17 410(sub) 38(all), mP(34, 1)    6.55   23.65    9.43  90.45  93.33  90.13 pr:   1456.84, r:    1456.84
UM TTTSOLUTION  5:  18 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  19 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  20 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   454 indexed, Niggli mC(14, 2):     6.55     7.92     9.41    90.94    93.34    89.76 prim:    243.39, red:     486.79
UM TTTSOLUTION  1:  21 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  2:  22 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  3:  23 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  4:  24 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  5:  25 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  26 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  27 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.29    10.50    20.48    83.52    79.43    63.39 prim:   1942.07, red:    1942.07
UM TTTSOLUTION  1:  28 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  2:  29 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  3:  30 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  4:  31 386(sub) 38(all), mC(25, 2)   13.09   15.78    9.43  89.68  93.32  89.84 pr:    972.41, r:    1944.81
UM TTTSOLUTION  5:  32 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  6:  33 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
UM TTTSOLUTION  7:  34 445(sub) 36(all), mI(41, 2)    6.55    7.92   18.97  89.70  93.17  89.93 pr:    491.37, r:     982.73
Peak table: 500(sub) 42(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.29    10.50    20.48    83.52    79.43    63.39 prim:   1942.07, red:    1942.07
UM TTTSOLUTION  1:  35 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  36 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  37 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  38 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  5:  39 409(sub) 38(all), mI(25, 2)    7.92   15.66   11.75  89.49  91.05  89.59 pr:    728.23, r:    1456.46
UM TTTSOLUTION  6:  40 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
UM TTTSOLUTION  7:  41 338(sub) 38(all), aP(31, 0)    6.55   10.60   25.84  89.46  88.85  74.87 pr:   1731.36, r:    1731.36
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
UM TTTSOLUTION  1:  42 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  43 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  44 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  45 401(sub) 38(all), oI(19, 4)    7.88   11.75   15.62  89.65  89.13  90.60 pr:    722.78, r:    1445.57
UM TTTSOLUTION  5:  46 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  6:  47 481(sub) 38(all), mI(41, 2)    6.55    7.90   18.84  89.49  93.30  90.04 pr:    486.59, r:     973.18
UM TTTSOLUTION  7:  48 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
UM TTTSOLUTION  1:  49 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  50 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  51 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  52 401(sub) 38(all), oI(19, 4)    7.88   11.75   15.62  89.65  89.13  90.60 pr:    722.78, r:    1445.57
UM TTTSOLUTION  5:  53 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  6:  54 481(sub) 38(all), mI(41, 2)    6.55    7.90   18.84  89.49  93.30  90.04 pr:    486.59, r:     973.18
UM TTTSOLUTION  7:  55 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
UM TTTSOLUTION  1:  56 438(sub) 40(all), mC(39, 2)   19.50    7.91   13.11  89.66 106.31  89.07 pr:    970.23, r:    1940.46
UM TTTSOLUTION  2:  57 408(sub) 42(all), aP(31, 0)   10.29   10.50   20.48  83.52  79.43  63.39 pr:   1942.07, r:    1942.07
UM TTTSOLUTION  3:  58 437(sub) 42(all), aP(31, 0)    6.56   10.59   22.05  86.00  82.31  75.12 pr:   1467.37, r:    1467.37
UM TTTSOLUTION  4:  59 401(sub) 38(all), oI(19, 4)    7.88   11.75   15.62  89.65  89.13  90.60 pr:    722.78, r:    1445.57
UM TTTSOLUTION  5:  60 454(sub) 38(all), mC(14, 2)    6.55    7.92    9.41  90.94  93.34  89.76 pr:    243.39, r:     486.79
UM TTTSOLUTION  6:  61 481(sub) 38(all), mI(41, 2)    6.55    7.90   18.84  89.49  93.30  90.04 pr:    486.59, r:     973.18
UM TTTSOLUTION  7:  62 411(sub) 38(all), aP(44, 0)    6.56    9.37   20.06  90.58  99.03  93.33 pr:   1214.77, r:    1214.77
Peak table: 500(sub) 42(all)
Best cell:   438 indexed, Niggli mC(39, 2):    19.50     7.91    13.11    89.66   106.31    89.07 prim:    970.23, red:    1940.46
Make subset: 0.00008
Make T-vectors: 0.09042
Make unit cell: 0.17005
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000339    0.002149   -0.001251   (  0.000004    0.000029    0.000003 )
      -0.002702    0.000336   -0.001183   (  0.000004    0.000028    0.000003 )
      -0.002074    0.001571    0.001007   (  0.000003    0.000017    0.000002 )
   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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000326    0.002139   -0.001251   (  0.000028    0.000011    0.000003 )
      -0.002693    0.000338   -0.001181   (  0.000022    0.000008    0.000003 )
      -0.002081    0.001567    0.001006   (  0.000011    0.000004    0.000001 )
   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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000326    0.002139   -0.001251   (  0.000028    0.000011    0.000003 )
      -0.002693    0.000338   -0.001181   (  0.000022    0.000008    0.000003 )
      -0.002081    0.001567    0.001006   (  0.000011    0.000004    0.000001 )
   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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
Primitive unit cell refinement
UB fit with 42 obs out of 42 (total:42,skipped:0) (100.00%)
   UB - matrix:
       0.000326    0.002139   -0.001251   (  0.000028    0.000011    0.000003 )
      -0.002693    0.000338   -0.001181   (  0.000022    0.000008    0.000003 )
      -0.002081    0.001567    0.001006   (  0.000011    0.000004    0.000001 )
   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:
       7.94(4) 10.52(5) 13.12(5)       
      74.7(4)  89.5(4)  68.4(4)  
      V = 978(8) 
   No constraint
   UB - matrix:
      -0.001076    0.001431   -0.001249   (  0.000005    0.000030    0.000003 )
      -0.000172   -0.002509   -0.001180   (  0.000004    0.000027    0.000003 )
      -0.000786   -0.001287    0.001007   (  0.000002    0.000013    0.000001 )
   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:
      -0.001076    0.001431   -0.001249   (  0.000005    0.000030    0.000003 )
      -0.000172   -0.002509   -0.001180   (  0.000004    0.000027    0.000003 )
      -0.000786   -0.001287    0.001007   (  0.000002    0.000013    0.000001 )
   M - matrix:
       0.000002    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000002   -0.000001   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 40 obs out of 42 (total:42,skipped:0) (95.24%)
    unit cell:
      19.48(7)   7.94(5) 13.14(6)       
      89.2(4)  106.4(3)  89.0(4)  
      V = 1949(17) 
    unit cell:
      18(3)   16(7)   11(1)        
      58(30) 123(20) 129(40) 
      V = 1949(900) 
   No constraint
   UB - matrix:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   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:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
      19.49(7)   7.92(5) 13.10(6)       
      90.2(4)  106.0(4)  88.8(4)  
      V = 1943(17) 
    unit cell:
      19.4(2)   8.0(7) 13.00(4)       
      89(2)   106.2(8) 90(4)    
      V = 1943(160) 
   No constraint
   UB - matrix:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   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:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
      19.49(7)   7.92(5) 13.10(6)       
      90.2(4)  106.0(4)  88.8(4)  
      V = 1943(17) 
    unit cell:
      19.4(2)   8.0(7) 13.00(4)       
      89(2)   106.2(8) 90(4)    
      V = 1943(160) 
   No constraint
   UB - matrix:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   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:
      -0.001071    0.001399   -0.001248   (  0.000004    0.000029    0.000003 )
      -0.000163   -0.002546   -0.001182   (  0.000004    0.000028    0.000003 )
      -0.000788   -0.001266    0.001009   (  0.000003    0.000017    0.000002 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 53 obs out of 53 (total:53,skipped:0) (100.00%)
    unit cell:
      19.49(7)   7.92(5) 13.10(6)       
      90.2(4)  106.0(4)  88.8(4)  
      V = 1943(17) 
    unit cell:
      19.4(2)   8.0(7) 13.00(4)       
      89(2)   106.2(8) 90(4)    
      V = 1943(160) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:49 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:49 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: 302 peaks in the peak location table
302 peak locations are merged to 56 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 56 unindexed peaks to the CrysAlis peak table (56 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
44 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 1726743349!
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:   1 347(sub) 44(all), aP(31, 0)   10.28   10.34   10.58  82.58  62.79  79.06 pr:    979.65, r:     979.65
UM TTTSOLUTION  2:   2 370(sub) 44(all), aP(31, 0)   10.34   10.57   14.55  73.19  76.00  82.74 pr:   1474.12, r:    1474.12
UM TTTSOLUTION  3:   3 362(sub) 44(all), aP(31, 0)   10.58   15.40   15.71  78.82  79.11  88.36 pr:   2467.51, r:    2467.51
UM TTTSOLUTION  4:   4 288(sub) 44(all), aP(44, 0)   10.58   15.67   19.67 103.91 105.05 101.00 pr:   2944.73, r:    2944.73
UM TTTSOLUTION  5:   5 305(sub) 44(all), aP(31, 0)   15.43   15.45   15.71  74.57  78.73  75.34 pr:   3459.95, r:    3459.95
UM TTTSOLUTION  6:   6 313(sub) 38(all), aP(31, 0)   10.58   11.11   15.46  83.22  81.02  85.74 pr:   1779.34, r:    1779.34
UM TTTSOLUTION  7:   7 279(sub) 38(all), aP(44, 0)   10.58   10.95   17.88 105.41  91.92  93.75 pr:   1991.32, r:    1991.32
Peak table: 500(sub) 44(all)
Best cell:   347 indexed, Niggli aP(31, 0):    10.28    10.34    10.58    82.58    62.79    79.06 prim:    979.65, red:     979.65
UM TTTSOLUTION  1:   8 431(sub) 44(all), aP(31, 0)   10.28   10.49   10.58  82.39  62.49  78.61 pr:    990.72, r:     990.72
UM TTTSOLUTION  2:   9 410(sub) 44(all), aP(31, 0)   10.26   10.59   15.35  88.58  81.54  62.82 pr:   1465.38, r:    1465.38
UM TTTSOLUTION  3:  10 359(sub) 44(all), aP(31, 0)   10.28   10.59   20.70  82.82  78.98  62.93 pr:   1967.84, r:    1967.84
UM TTTSOLUTION  4:  11 362(sub) 44(all), aP(31, 0)   10.58   15.40   15.71  78.82  79.11  88.36 pr:   2467.51, r:    2467.51
UM TTTSOLUTION  5:  12 439(sub) 40(all), mI(41, 2)    6.57    8.02   18.79  89.40  93.14  90.95 pr:    493.81, r:     987.61
UM TTTSOLUTION  6:  13 313(sub) 38(all), aP(31, 0)   10.58   11.11   15.46  83.22  81.02  85.74 pr:   1779.34, r:    1779.34
Peak table: 500(sub) 44(all)
Best cell:   431 indexed, Niggli aP(31, 0):    10.28    10.49    10.58    82.39    62.49    78.61 prim:    990.72, red:     990.72
UM TTTSOLUTION  1:  14 391(sub) 42(all), mI(39, 2)   13.14    7.98   19.54  89.64 106.36  89.40 pr:    982.32, r:    1964.64
UM TTTSOLUTION  2:  15 320(sub) 44(all), aP(31, 0)   10.93   15.49   21.20  82.94  79.15  79.55 pr:   3450.35, r:    3450.35
UM TTTSOLUTION  3:  16 362(sub) 44(all), aP(31, 0)   10.58   15.40   15.71  78.82  79.11  88.36 pr:   2467.51, r:    2467.51
UM TTTSOLUTION  4:  17 375(sub) 42(all), mC(39, 2)   19.58    7.91   19.68  89.82 106.26  89.61 pr:   1462.52, r:    2925.04
UM TTTSOLUTION  5:  18 399(sub) 42(all), aP(31, 0)   10.26   10.58   20.58  82.76  79.35  62.84 pr:   1952.21, r:    1952.21
UM TTTSOLUTION  6:  19 371(sub) 42(all), aP(44, 0)   10.58   15.69   19.69 104.28 105.15 100.68 pr:   2947.45, r:    2947.45
UM TTTSOLUTION  7:  20 347(sub) 42(all), aP(44, 0)   10.59   18.36   21.26 106.14  95.66  93.84 pr:   3931.67, r:    3931.67
Peak table: 500(sub) 44(all)
Best cell:   391 indexed, Niggli mI(39, 2):    13.14     7.98    19.54    89.64   106.36    89.40 prim:    982.32, red:    1964.64
UM TTTSOLUTION  1:  21 391(sub) 42(all), mI(39, 2)   13.14    7.98   19.54  89.64 106.36  89.40 pr:    982.32, r:    1964.64
UM TTTSOLUTION  2:  22 320(sub) 44(all), aP(31, 0)   10.93   15.49   21.20  82.94  79.15  79.55 pr:   3450.35, r:    3450.35
UM TTTSOLUTION  3:  23 362(sub) 44(all), aP(31, 0)   10.58   15.40   15.71  78.82  79.11  88.36 pr:   2467.51, r:    2467.51
UM TTTSOLUTION  4:  24 413(sub) 42(all), mC(10, 2)   16.02   13.76   14.37  89.29 111.37  90.32 pr:   1474.23, r:    2948.45
UM TTTSOLUTION  5:  25 399(sub) 42(all), aP(31, 0)   10.26   10.58   20.58  82.76  79.35  62.84 pr:   1952.21, r:    1952.21
UM TTTSOLUTION  6:  26 371(sub) 42(all), aP(44, 0)   10.58   15.69   19.69 104.28 105.15 100.68 pr:   2947.45, r:    2947.45
UM TTTSOLUTION  7:  27 347(sub) 42(all), aP(44, 0)   10.59   18.36   21.26 106.14  95.66  93.84 pr:   3931.67, r:    3931.67
Peak table: 500(sub) 44(all)
Best cell:   391 indexed, Niggli mI(39, 2):    13.14     7.98    19.54    89.64   106.36    89.40 prim:    982.32, red:    1964.64
UM TTTSOLUTION  1:  28 391(sub) 42(all), mI(39, 2)   13.14    7.98   19.54  89.64 106.36  89.40 pr:    982.32, r:    1964.64
UM TTTSOLUTION  2:  29 320(sub) 44(all), aP(31, 0)   10.93   15.49   21.20  82.94  79.15  79.55 pr:   3450.35, r:    3450.35
UM TTTSOLUTION  3:  30 362(sub) 44(all), aP(31, 0)   10.58   15.40   15.71  78.82  79.11  88.36 pr:   2467.51, r:    2467.51
UM TTTSOLUTION  4:  31 413(sub) 42(all), mC(10, 2)   16.02   13.76   14.37  89.29 111.37  90.32 pr:   1474.23, r:    2948.45
UM TTTSOLUTION  5:  32 399(sub) 42(all), aP(31, 0)   10.26   10.58   20.58  82.76  79.35  62.84 pr:   1952.21, r:    1952.21
UM TTTSOLUTION  6:  33 371(sub) 42(all), aP(44, 0)   10.58   15.69   19.69 104.28 105.15 100.68 pr:   2947.45, r:    2947.45
UM TTTSOLUTION  7:  34 347(sub) 42(all), aP(44, 0)   10.59   18.36   21.26 106.14  95.66  93.84 pr:   3931.67, r:    3931.67
Peak table: 500(sub) 44(all)
Best cell:   391 indexed, Niggli mI(39, 2):    13.14     7.98    19.54    89.64   106.36    89.40 prim:    982.32, red:    1964.64
UM TTTSOLUTION  1:  35 391(sub) 42(all), mI(39, 2)   13.14    7.98   19.54  89.64 106.36  89.40 pr:    982.32, r:    1964.64
UM TTTSOLUTION  2:  36 362(sub) 44(all), aP(31, 0)   10.58   15.40   15.71  78.82  79.11  88.36 pr:   2467.51, r:    2467.51
UM TTTSOLUTION  3:  37 413(sub) 42(all), mC(10, 2)   16.02   13.76   14.37  89.29 111.37  90.32 pr:   1474.23, r:    2948.45
UM TTTSOLUTION  4:  38 399(sub) 42(all), aP(31, 0)   10.26   10.58   20.58  82.76  79.35  62.84 pr:   1952.21, r:    1952.21
UM TTTSOLUTION  5:  39 371(sub) 42(all), aP(44, 0)   10.58   15.69   19.69 104.28 105.15 100.68 pr:   2947.45, r:    2947.45
UM TTTSOLUTION  6:  40 347(sub) 42(all), aP(44, 0)   10.59   18.36   21.26 106.14  95.66  93.84 pr:   3931.67, r:    3931.67
UM TTTSOLUTION  7:  41 468(sub) 40(all), mI(41, 2)    6.56    7.95   18.79  89.24  93.25  90.53 pr:    489.13, r:     978.25
Peak table: 500(sub) 44(all)
Best cell:   391 indexed, Niggli mI(39, 2):    13.14     7.98    19.54    89.64   106.36    89.40 prim:    982.32, red:    1964.64
Make subset: 0.00008
Make T-vectors: 0.05653
Make unit cell: 0.11167
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
       0.000319   -0.002141    0.000179   (  0.000004    0.000029    0.000003 )
      -0.002684   -0.000345    0.001006   (  0.000004    0.000028    0.000003 )
      -0.002077   -0.001569   -0.001792   (  0.000003    0.000017    0.000002 )
   M - matrix:
       0.000012    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:
        7.95(4) 10.83(6)  13.12(5)       
      110.4(4)  90.5(4)  110.7(5)  
      V = 979(8) 
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
       0.000325   -0.002139    0.000182   (  0.000026    0.000010    0.000008 )
      -0.002690   -0.000339    0.001012   (  0.000021    0.000008    0.000006 )
      -0.002079   -0.001568   -0.001791   (  0.000010    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.95(4) 10.83(6)  13.12(5)       
      110.4(4)  90.5(4)  110.7(5)  
      V = 979(8) 
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
       0.000325   -0.002139    0.000182   (  0.000026    0.000010    0.000008 )
      -0.002690   -0.000339    0.001012   (  0.000021    0.000008    0.000006 )
      -0.002079   -0.001568   -0.001791   (  0.000010    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.95(4) 10.83(6)  13.12(5)       
      110.4(4)  90.5(4)  110.7(5)  
      V = 979(8) 
Primitive unit cell refinement
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
       0.000325   -0.002139    0.000182   (  0.000026    0.000010    0.000008 )
      -0.002690   -0.000339    0.001012   (  0.000021    0.000008    0.000006 )
      -0.002079   -0.001568   -0.001791   (  0.000010    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.95(4) 10.83(6)  13.12(5)       
      110.4(4)  90.5(4)  110.7(5)  
      V = 979(8) 
   No constraint
   UB - matrix:
       0.001250   -0.001428    0.001076   (  0.000003    0.000028    0.000005 )
       0.001180    0.002506    0.000172   (  0.000002    0.000025    0.000004 )
      -0.001007    0.001286    0.000786   (  0.000001    0.000012    0.000002 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001250   -0.001428    0.001076   (  0.000003    0.000028    0.000005 )
       0.001180    0.002506    0.000172   (  0.000002    0.000025    0.000004 )
      -0.001007    0.001286    0.000786   (  0.000001    0.000012    0.000002 )
   M - matrix:
       0.000004   -0.000001    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000003    0.000001   (  0.000000    0.000002    0.000000 )
       0.000001    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 42 obs out of 44 (total:44,skipped:0) (95.45%)
    unit cell:
      13.14(5)   7.95(4) 19.48(6)       
      89.0(3)  106.4(3)  89.2(4)  
      V = 1951(16) 
    unit cell:
       11.2(3)  12(3) 17.6(8)       
      113(14)  114(5) 72(10)  
      V = 1951(400) 
   No constraint
   UB - matrix:
       0.001251   -0.001379    0.001068   (  0.000003    0.000024    0.000004 )
       0.001181    0.002537    0.000164   (  0.000002    0.000022    0.000004 )
      -0.001007    0.001280    0.000786   (  0.000002    0.000014    0.000002 )
   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:
       0.001251   -0.001379    0.001068   (  0.000003    0.000024    0.000004 )
       0.001181    0.002537    0.000164   (  0.000002    0.000022    0.000004 )
      -0.001007    0.001280    0.000786   (  0.000002    0.000014    0.000002 )
   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 )
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
    unit cell:
      13.10(5)   7.95(4) 19.55(6)       
      89.3(3)  106.1(3)  90.0(3)  
      V = 1956(14) 
    unit cell:
      12.984(10)   8.09(14) 19.37(6)       
      90.0       105.94(17) 90.0     
      V = 1956(30) 
   No constraint
   UB - matrix:
       0.001251   -0.001379    0.001068   (  0.000003    0.000024    0.000004 )
       0.001181    0.002537    0.000164   (  0.000002    0.000022    0.000004 )
      -0.001007    0.001280    0.000786   (  0.000002    0.000014    0.000002 )
   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:
       0.001251   -0.001379    0.001068   (  0.000003    0.000024    0.000004 )
       0.001181    0.002537    0.000164   (  0.000002    0.000022    0.000004 )
      -0.001007    0.001280    0.000786   (  0.000002    0.000014    0.000002 )
   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 )
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
    unit cell:
      13.10(5)   7.95(4) 19.55(6)       
      89.3(3)  106.1(3)  90.0(3)  
      V = 1956(14) 
    unit cell:
      12.984(10)   8.09(14) 19.37(6)       
      90.0       105.94(17) 90.0     
      V = 1956(30) 
   No constraint
   UB - matrix:
       0.001251   -0.001379    0.001068   (  0.000003    0.000024    0.000004 )
       0.001181    0.002537    0.000164   (  0.000002    0.000022    0.000004 )
      -0.001007    0.001280    0.000786   (  0.000002    0.000014    0.000002 )
   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:
       0.001251   -0.001379    0.001068   (  0.000003    0.000024    0.000004 )
       0.001181    0.002537    0.000164   (  0.000002    0.000022    0.000004 )
      -0.001007    0.001280    0.000786   (  0.000002    0.000014    0.000002 )
   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 )
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
    unit cell:
      13.10(5)   7.95(4) 19.55(6)       
      89.3(3)  106.1(3)  90.0(3)  
      V = 1956(14) 
    unit cell:
      12.984(10)   8.09(14) 19.37(6)       
      90.0       105.94(17) 90.0     
      V = 1956(30) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:50 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:50 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: 311 peaks in the peak location table
311 peak locations are merged to 59 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 59 unindexed peaks to the CrysAlis peak table (59 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:50 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...
48 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 1726743350!
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:   1 440(sub) 44(all), mC(14, 2)    6.54    7.99    9.42  89.49  93.58  89.77 pr:    245.50, r:     491.00
UM TTTSOLUTION  2:   2 434(sub) 44(all), mC(28, 2)    6.54   23.98    9.42  89.54  93.59  89.72 pr:    736.84, r:    1473.69
UM TTTSOLUTION  3:   3 353(sub) 44(all), mI(43, 2)   11.08   32.08   11.76  90.82 110.29  89.12 pr:   1961.28, r:    3922.57
UM TTTSOLUTION  4:   4 407(sub) 44(all), mP(34, 1)    6.53   16.04    9.42  90.50  93.59  90.19 pr:    984.62, r:     984.62
UM TTTSOLUTION  5:   5 425(sub) 42(all), mI(41, 2)    6.54    7.97   18.90  89.89  93.47  89.72 pr:    491.48, r:     982.96
UM TTTSOLUTION  6:   6 398(sub) 42(all), mC(28, 2)    6.54   39.92    9.43  89.59  93.53  89.81 pr:   1228.05, r:    2456.10
UM TTTSOLUTION  7:   7 372(sub) 42(all), mC(39, 2)   19.31   10.59   17.33  89.94 104.55  89.26 pr:   1714.22, r:    3428.44
Peak table: 500(sub) 48(all)
Best cell:   440 indexed, Niggli mC(14, 2):     6.54     7.99     9.42    89.49    93.58    89.77 prim:    245.50, red:     491.00
UM TTTSOLUTION  1:   8 440(sub) 44(all), mC(14, 2)    6.54    7.99    9.42  89.49  93.58  89.77 pr:    245.50, r:     491.00
UM TTTSOLUTION  2:   9 434(sub) 44(all), mC(28, 2)    6.54   23.98    9.42  89.54  93.59  89.72 pr:    736.84, r:    1473.69
UM TTTSOLUTION  3:  10 353(sub) 44(all), mI(43, 2)   11.08   32.08   11.76  90.82 110.29  89.12 pr:   1961.28, r:    3922.57
UM TTTSOLUTION  4:  11 407(sub) 44(all), mP(34, 1)    6.53   16.04    9.42  90.50  93.59  90.19 pr:    984.62, r:     984.62
UM TTTSOLUTION  5:  12 425(sub) 42(all), mI(41, 2)    6.54    7.97   18.90  89.89  93.47  89.72 pr:    491.48, r:     982.96
UM TTTSOLUTION  6:  13 398(sub) 42(all), mC(28, 2)    6.54   39.92    9.43  89.59  93.53  89.81 pr:   1228.05, r:    2456.10
UM TTTSOLUTION  7:  14 372(sub) 42(all), mC(39, 2)   19.31   10.59   17.33  89.94 104.55  89.26 pr:   1714.22, r:    3428.44
Peak table: 500(sub) 48(all)
Best cell:   440 indexed, Niggli mC(14, 2):     6.54     7.99     9.42    89.49    93.58    89.77 prim:    245.50, red:     491.00
UM TTTSOLUTION  1:  15 440(sub) 44(all), mC(14, 2)    6.54    7.99    9.42  89.49  93.58  89.77 pr:    245.50, r:     491.00
UM TTTSOLUTION  2:  16 434(sub) 44(all), mC(28, 2)    6.54   23.98    9.42  89.54  93.59  89.72 pr:    736.84, r:    1473.69
UM TTTSOLUTION  3:  17 353(sub) 44(all), mI(43, 2)   11.08   32.08   11.76  90.82 110.29  89.12 pr:   1961.28, r:    3922.57
UM TTTSOLUTION  4:  18 407(sub) 44(all), mP(34, 1)    6.53   16.04    9.42  90.50  93.59  90.19 pr:    984.62, r:     984.62
UM TTTSOLUTION  5:  19 425(sub) 42(all), mI(41, 2)    6.54    7.97   18.90  89.89  93.47  89.72 pr:    491.48, r:     982.96
UM TTTSOLUTION  6:  20 398(sub) 42(all), mC(28, 2)    6.54   39.92    9.43  89.59  93.53  89.81 pr:   1228.05, r:    2456.10
UM TTTSOLUTION  7:  21 372(sub) 42(all), mC(39, 2)   19.31   10.59   17.33  89.94 104.55  89.26 pr:   1714.22, r:    3428.44
Peak table: 500(sub) 48(all)
Best cell:   440 indexed, Niggli mC(14, 2):     6.54     7.99     9.42    89.49    93.58    89.77 prim:    245.50, red:     491.00
UM TTTSOLUTION  1:  22 440(sub) 44(all), mC(14, 2)    6.54    7.99    9.42  89.49  93.58  89.77 pr:    245.50, r:     491.00
UM TTTSOLUTION  2:  23 434(sub) 44(all), mC(28, 2)    6.54   23.98    9.42  89.54  93.59  89.72 pr:    736.84, r:    1473.69
UM TTTSOLUTION  3:  24 353(sub) 44(all), mI(43, 2)   11.08   32.08   11.76  90.82 110.29  89.12 pr:   1961.28, r:    3922.57
UM TTTSOLUTION  4:  25 407(sub) 44(all), mP(34, 1)    6.53   16.04    9.42  90.50  93.59  90.19 pr:    984.62, r:     984.62
UM TTTSOLUTION  5:  26 369(sub) 44(all), aP(44, 0)   10.34   11.09   14.47  98.72 104.78 109.31 pr:   1462.61, r:    1462.61
UM TTTSOLUTION  6:  27 425(sub) 42(all), mI(41, 2)    6.54    7.97   18.90  89.89  93.47  89.72 pr:    491.48, r:     982.96
UM TTTSOLUTION  7:  28 398(sub) 42(all), mC(28, 2)    6.54   39.92    9.43  89.59  93.53  89.81 pr:   1228.05, r:    2456.10
Peak table: 500(sub) 48(all)
Best cell:   440 indexed, Niggli mC(14, 2):     6.54     7.99     9.42    89.49    93.58    89.77 prim:    245.50, red:     491.00
Make subset: 0.00008
Make T-vectors: 0.04738
Make unit cell: 0.07398
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 44 obs out of 48 (total:48,skipped:0) (91.67%)
   UB - matrix:
       0.000073    0.002807   -0.002128   (  0.000003    0.000024    0.000004 )
       0.004728   -0.000338   -0.000334   (  0.000002    0.000022    0.000004 )
      -0.001553   -0.004069   -0.001579   (  0.000002    0.000014    0.000002 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.18(3)  5.168(16)   9.40(3)       
      91.6(3)  92.8(4)    101.5(4)  
      V = 246(2) 
UB fit with 44 obs out of 48 (total:48,skipped:0) (91.67%)
   UB - matrix:
       0.000053    0.002820   -0.002134   (  0.000037    0.000019    0.000010 )
       0.004705   -0.000325   -0.000341   (  0.000029    0.000015    0.000008 )
      -0.001553   -0.004068   -0.001579   (  0.000018    0.000009    0.000005 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.18(3)  5.168(16)   9.40(3)       
      91.6(3)  92.8(4)    101.5(4)  
      V = 246(2) 
UB fit with 44 obs out of 48 (total:48,skipped:0) (91.67%)
   UB - matrix:
       0.000053    0.002820   -0.002134   (  0.000037    0.000019    0.000010 )
       0.004705   -0.000325   -0.000341   (  0.000029    0.000015    0.000008 )
      -0.001553   -0.004068   -0.001579   (  0.000018    0.000009    0.000005 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.18(3)  5.168(16)   9.40(3)       
      91.6(3)  92.8(4)    101.5(4)  
      V = 246(2) 
Primitive unit cell refinement
UB fit with 44 obs out of 48 (total:48,skipped:0) (91.67%)
   UB - matrix:
       0.000053    0.002820   -0.002134   (  0.000037    0.000019    0.000010 )
       0.004705   -0.000325   -0.000341   (  0.000029    0.000015    0.000008 )
      -0.001553   -0.004068   -0.001579   (  0.000018    0.000009    0.000005 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.18(3)  5.168(16)   9.40(3)       
      91.6(3)  92.8(4)    101.5(4)  
      V = 246(2) 
   No constraint
   UB - matrix:
      -0.001437    0.001384    0.002134   (  0.000010    0.000028    0.000010 )
      -0.002190   -0.002515    0.000341   (  0.000008    0.000022    0.000008 )
       0.002810   -0.001257    0.001579   (  0.000005    0.000013    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001437    0.001384    0.002134   (  0.000010    0.000028    0.000010 )
      -0.002190   -0.002515    0.000341   (  0.000008    0.000022    0.000008 )
       0.002810   -0.001257    0.001579   (  0.000005    0.000013    0.000005 )
   M - matrix:
       0.000015    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    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 48 (total:48,skipped:0) (91.67%)
    unit cell:
       6.55(3)  8.01(4)  9.40(4)       
      90.8(4)  93.5(3)  89.9(4)  
      V = 492(4) 
    unit cell:
       6.479(14)  8.2(2)  9.30(4)       
      90.0       93.7(3) 90.0     
      V = 492(14) 
   No constraint
   UB - matrix:
      -0.001435    0.001374    0.002135   (  0.000009    0.000026    0.000008 )
      -0.002201   -0.002549    0.000326   (  0.000008    0.000024    0.000008 )
       0.002800   -0.001280    0.001572   (  0.000006    0.000016    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001435    0.001374    0.002135   (  0.000009    0.000026    0.000008 )
      -0.002201   -0.002549    0.000326   (  0.000008    0.000024    0.000008 )
       0.002800   -0.001280    0.001572   (  0.000006    0.000016    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 59 (total:59,skipped:0) (86.44%)
    unit cell:
       6.55(3)  7.93(4)  9.41(4)       
      90.6(4)  93.5(3)  90.2(4)  
      V = 488(4) 
    unit cell:
       6.485(10)  8.09(14)  9.32(2)       
      90.0       93.6(2)   90.0     
      V = 488(9) 
   No constraint
   UB - matrix:
      -0.001435    0.001374    0.002135   (  0.000009    0.000026    0.000008 )
      -0.002201   -0.002549    0.000326   (  0.000008    0.000024    0.000008 )
       0.002800   -0.001280    0.001572   (  0.000006    0.000016    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001435    0.001374    0.002135   (  0.000009    0.000026    0.000008 )
      -0.002201   -0.002549    0.000326   (  0.000008    0.000024    0.000008 )
       0.002800   -0.001280    0.001572   (  0.000006    0.000016    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 59 (total:59,skipped:0) (86.44%)
    unit cell:
       6.55(3)  7.93(4)  9.41(4)       
      90.6(4)  93.5(3)  90.2(4)  
      V = 488(4) 
    unit cell:
       6.485(10)  8.09(14)  9.32(2)       
      90.0       93.6(2)   90.0     
      V = 488(9) 
   No constraint
   UB - matrix:
      -0.001435    0.001374    0.002135   (  0.000009    0.000026    0.000008 )
      -0.002201   -0.002549    0.000326   (  0.000008    0.000024    0.000008 )
       0.002800   -0.001280    0.001572   (  0.000006    0.000016    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001435    0.001374    0.002135   (  0.000009    0.000026    0.000008 )
      -0.002201   -0.002549    0.000326   (  0.000008    0.000024    0.000008 )
       0.002800   -0.001280    0.001572   (  0.000006    0.000016    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000009    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 51 obs out of 59 (total:59,skipped:0) (86.44%)
    unit cell:
       6.55(3)  7.93(4)  9.41(4)       
      90.6(4)  93.5(3)  90.2(4)  
      V = 488(4) 
    unit cell:
       6.485(10)  8.09(14)  9.32(2)       
      90.0       93.6(2)   90.0     
      V = 488(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:50 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:50 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: 318 peaks in the peak location table
318 peak locations are merged to 60 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 60 unindexed peaks to the CrysAlis peak table (60 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:50 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...
50 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 1726743350!
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:   1 385(sub) 48(all), mI(39, 2)   13.11    8.02   19.50  89.39 106.28  89.50 pr:    984.78, r:    1969.56
UM TTTSOLUTION  2:   2 395(sub) 50(all), aP(31, 0)   10.34   10.47   20.66  83.01  78.55  63.42 pr:   1960.66, r:    1960.66
UM TTTSOLUTION  3:   3 397(sub) 50(all), aP(31, 0)   10.40   10.82   13.80  75.88  78.70  86.90 pr:   1477.17, r:    1477.17
UM TTTSOLUTION  4:   4 324(sub) 44(all), oI(19, 4)    8.02   15.65   11.76  89.53  89.10  90.27 pr:    737.77, r:    1475.55
UM TTTSOLUTION  5:   5 327(sub) 44(all), mC(14, 2)    6.54    8.04    9.37  89.13  93.64  89.90 pr:    245.83, r:     491.66
UM TTTSOLUTION  6:   6 460(sub) 44(all), mI(41, 2)    6.54    7.99   18.85  89.68  93.54  89.73 pr:    491.31, r:     982.63
UM TTTSOLUTION  7:   7 336(sub) 44(all), aP(31, 0)   13.11   13.64   15.58  87.99  80.29  63.62 pr:   2459.70, r:    2459.70
Peak table: 500(sub) 50(all)
Best cell:   385 indexed, Niggli mI(39, 2):    13.11     8.02    19.50    89.39   106.28    89.50 prim:    984.78, red:    1969.56
UM TTTSOLUTION  1:   8 385(sub) 48(all), mI(39, 2)   13.11    8.02   19.50  89.39 106.28  89.50 pr:    984.78, r:    1969.56
UM TTTSOLUTION  2:   9 395(sub) 50(all), aP(31, 0)   10.34   10.47   20.66  83.01  78.55  63.42 pr:   1960.66, r:    1960.66
UM TTTSOLUTION  3:  10 367(sub) 48(all), aP(31, 0)   10.46   13.10   22.69  79.90  89.61  74.88 pr:   2951.01, r:    2951.01
UM TTTSOLUTION  4:  11 324(sub) 44(all), oI(19, 4)    8.02   15.65   11.76  89.53  89.10  90.27 pr:    737.77, r:    1475.55
UM TTTSOLUTION  5:  12 327(sub) 44(all), mC(14, 2)    6.54    8.04    9.37  89.13  93.64  89.90 pr:    245.83, r:     491.66
UM TTTSOLUTION  6:  13 460(sub) 44(all), mI(41, 2)    6.54    7.99   18.85  89.68  93.54  89.73 pr:    491.31, r:     982.63
UM TTTSOLUTION  7:  14 336(sub) 44(all), aP(31, 0)   13.11   13.64   15.58  87.99  80.29  63.62 pr:   2459.70, r:    2459.70
Peak table: 500(sub) 50(all)
Best cell:   385 indexed, Niggli mI(39, 2):    13.11     8.02    19.50    89.39   106.28    89.50 prim:    984.78, red:    1969.56
UM TTTSOLUTION  1:  15 385(sub) 48(all), mI(39, 2)   13.11    8.02   19.50  89.39 106.28  89.50 pr:    984.78, r:    1969.56
UM TTTSOLUTION  2:  16 395(sub) 50(all), aP(31, 0)   10.34   10.47   20.66  83.01  78.55  63.42 pr:   1960.66, r:    1960.66
UM TTTSOLUTION  3:  17 397(sub) 50(all), aP(31, 0)   10.40   10.82   13.80  75.88  78.70  86.90 pr:   1477.17, r:    1477.17
UM TTTSOLUTION  4:  18 367(sub) 48(all), aP(31, 0)   10.46   13.10   22.69  79.90  89.61  74.88 pr:   2951.01, r:    2951.01
UM TTTSOLUTION  5:  19 324(sub) 44(all), oI(19, 4)    8.02   15.65   11.76  89.53  89.10  90.27 pr:    737.77, r:    1475.55
UM TTTSOLUTION  6:  20 327(sub) 44(all), mC(14, 2)    6.54    8.04    9.37  89.13  93.64  89.90 pr:    245.83, r:     491.66
UM TTTSOLUTION  7:  21 460(sub) 44(all), mI(41, 2)    6.54    7.99   18.85  89.68  93.54  89.73 pr:    491.31, r:     982.63
Peak table: 500(sub) 50(all)
Best cell:   385 indexed, Niggli mI(39, 2):    13.11     8.02    19.50    89.39   106.28    89.50 prim:    984.78, red:    1969.56
UM TTTSOLUTION  1:  22 385(sub) 48(all), mI(39, 2)   13.11    8.02   19.50  89.39 106.28  89.50 pr:    984.78, r:    1969.56
UM TTTSOLUTION  2:  23 355(sub) 50(all), aP(31, 0)   10.54   15.32   15.79  79.07  79.58  88.33 pr:   2460.15, r:    2460.15
UM TTTSOLUTION  3:  24 395(sub) 50(all), aP(31, 0)   10.34   10.47   20.66  83.01  78.55  63.42 pr:   1960.66, r:    1960.66
UM TTTSOLUTION  4:  25 367(sub) 48(all), aP(31, 0)   10.46   13.10   22.69  79.90  89.61  74.88 pr:   2951.01, r:    2951.01
UM TTTSOLUTION  5:  26 324(sub) 44(all), oI(19, 4)    8.02   15.65   11.76  89.53  89.10  90.27 pr:    737.77, r:    1475.55
UM TTTSOLUTION  6:  27 327(sub) 44(all), mC(14, 2)    6.54    8.04    9.37  89.13  93.64  89.90 pr:    245.83, r:     491.66
UM TTTSOLUTION  7:  28 460(sub) 44(all), mI(41, 2)    6.54    7.99   18.85  89.68  93.54  89.73 pr:    491.31, r:     982.63
Peak table: 500(sub) 50(all)
Best cell:   385 indexed, Niggli mI(39, 2):    13.11     8.02    19.50    89.39   106.28    89.50 prim:    984.78, red:    1969.56
Make subset: 0.00009
Make T-vectors: 0.05031
Make unit cell: 0.08927
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000323   -0.002141    0.000181   (  0.000009    0.000026    0.000008 )
      -0.002673   -0.000348    0.001005   (  0.000008    0.000024    0.000008 )
      -0.002055   -0.001577   -0.001798   (  0.000006    0.000016    0.000005 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000315   -0.002136    0.000185   (  0.000019    0.000008    0.000006 )
      -0.002692   -0.000338    0.001012   (  0.000014    0.000006    0.000004 )
      -0.002056   -0.001575   -0.001797   (  0.000009    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000315   -0.002136    0.000185   (  0.000019    0.000008    0.000006 )
      -0.002692   -0.000338    0.001012   (  0.000014    0.000006    0.000004 )
      -0.002056   -0.001575   -0.001797   (  0.000009    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000315   -0.002136    0.000185   (  0.000019    0.000008    0.000006 )
      -0.002692   -0.000338    0.001012   (  0.000014    0.000006    0.000004 )
      -0.002056   -0.001575   -0.001797   (  0.000009    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
   No constraint
   UB - matrix:
       0.001252   -0.001410    0.001073   (  0.000002    0.000020    0.000004 )
       0.001181    0.002510    0.000172   (  0.000002    0.000018    0.000003 )
      -0.001010    0.001259    0.000789   (  0.000001    0.000011    0.000002 )
   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:
       0.001252   -0.001410    0.001073   (  0.000002    0.000020    0.000004 )
       0.001181    0.002510    0.000172   (  0.000002    0.000018    0.000003 )
      -0.001010    0.001259    0.000789   (  0.000001    0.000011    0.000002 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 50 (total:50,skipped:0) (96.00%)
    unit cell:
      13.10(4)   7.99(3) 19.46(5)       
      88.9(3)  106.2(2)  89.7(3)  
      V = 1956(12) 
    unit cell:
      13.05(5)   8.1(7) 19.3(4)       
      90(5)    107(1)   89(2)   
      V = 1956(170) 
   No constraint
   UB - matrix:
       0.001251   -0.001377    0.001068   (  0.000002    0.000020    0.000003 )
       0.001182    0.002540    0.000164   (  0.000002    0.000018    0.000003 )
      -0.001009    0.001271    0.000787   (  0.000001    0.000012    0.000002 )
   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:
       0.001251   -0.001377    0.001068   (  0.000002    0.000020    0.000003 )
       0.001182    0.002540    0.000164   (  0.000002    0.000018    0.000003 )
      -0.001009    0.001271    0.000787   (  0.000001    0.000012    0.000002 )
   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 )
UB fit with 60 obs out of 60 (total:60,skipped:0) (100.00%)
    unit cell:
      13.09(4)   7.95(3) 19.53(5)       
      89.2(3)  106.0(3)  90.2(3)  
      V = 1955(12) 
    unit cell:
      12.983(9)   8.08(11) 19.37(5)       
      90.0      105.95(13) 90.0     
      V = 1955(20) 
   No constraint
   UB - matrix:
       0.001251   -0.001377    0.001068   (  0.000002    0.000020    0.000003 )
       0.001182    0.002540    0.000164   (  0.000002    0.000018    0.000003 )
      -0.001009    0.001271    0.000787   (  0.000001    0.000012    0.000002 )
   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:
       0.001251   -0.001377    0.001068   (  0.000002    0.000020    0.000003 )
       0.001182    0.002540    0.000164   (  0.000002    0.000018    0.000003 )
      -0.001009    0.001271    0.000787   (  0.000001    0.000012    0.000002 )
   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 )
UB fit with 60 obs out of 60 (total:60,skipped:0) (100.00%)
    unit cell:
      13.09(4)   7.95(3) 19.53(5)       
      89.2(3)  106.0(3)  90.2(3)  
      V = 1955(12) 
    unit cell:
      12.983(9)   8.08(11) 19.37(5)       
      90.0      105.95(13) 90.0     
      V = 1955(20) 
   No constraint
   UB - matrix:
       0.001251   -0.001377    0.001068   (  0.000002    0.000020    0.000003 )
       0.001182    0.002540    0.000164   (  0.000002    0.000018    0.000003 )
      -0.001009    0.001271    0.000787   (  0.000001    0.000012    0.000002 )
   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:
       0.001251   -0.001377    0.001068   (  0.000002    0.000020    0.000003 )
       0.001182    0.002540    0.000164   (  0.000002    0.000018    0.000003 )
      -0.001009    0.001271    0.000787   (  0.000001    0.000012    0.000002 )
   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 )
UB fit with 60 obs out of 60 (total:60,skipped:0) (100.00%)
    unit cell:
      13.09(4)   7.95(3) 19.53(5)       
      89.2(3)  106.0(3)  90.2(3)  
      V = 1955(12) 
    unit cell:
      12.983(9)   8.08(11) 19.37(5)       
      90.0      105.95(13) 90.0     
      V = 1955(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:51 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:51 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: 324 peaks in the peak location table
324 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 12:55:51 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
50 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 1726743351!
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:   1 450(sub) 50(all), aP(31, 0)   10.21   10.35   10.62  82.38  63.29  78.75 pr:    981.48, r:     981.48
UM TTTSOLUTION  2:   2 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:   3 404(sub) 50(all), aP(31, 0)   10.19   10.67   15.32  88.73  81.54  63.07 pr:   1467.00, r:    1467.00
UM TTTSOLUTION  4:   4 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  5:   5 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  6:   6 368(sub) 44(all), aP(31, 0)   10.56   10.73   12.41  72.22  83.41  67.63 pr:   1238.87, r:    1238.87
UM TTTSOLUTION  7:   7 347(sub) 44(all), aP(31, 0)   10.55   12.33   13.71  81.82  78.77  78.82 pr:   1705.35, r:    1705.35
Peak table: 500(sub) 50(all)
Best cell:   450 indexed, Niggli aP(31, 0):    10.21    10.35    10.62    82.38    63.29    78.75 prim:    981.48, red:     981.48
UM TTTSOLUTION  1:   8 450(sub) 50(all), aP(31, 0)   10.21   10.35   10.62  82.38  63.29  78.75 pr:    981.48, r:     981.48
UM TTTSOLUTION  2:   9 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  10 404(sub) 50(all), aP(31, 0)   10.19   10.67   15.32  88.73  81.54  63.07 pr:   1467.00, r:    1467.00
UM TTTSOLUTION  4:  11 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  5:  12 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  6:  13 356(sub) 44(all), mC(28, 2)    6.54   23.99    9.40  89.55  93.44  89.90 pr:    736.28, r:    1472.56
UM TTTSOLUTION  7:  14 368(sub) 44(all), aP(31, 0)   10.56   10.73   12.41  72.22  83.41  67.63 pr:   1238.87, r:    1238.87
Peak table: 500(sub) 50(all)
Best cell:   450 indexed, Niggli aP(31, 0):    10.21    10.35    10.62    82.38    63.29    78.75 prim:    981.48, red:     981.48
UM TTTSOLUTION  1:  15 450(sub) 50(all), aP(31, 0)   10.21   10.35   10.62  82.38  63.29  78.75 pr:    981.48, r:     981.48
UM TTTSOLUTION  2:  16 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  17 404(sub) 50(all), aP(31, 0)   10.19   10.67   15.32  88.73  81.54  63.07 pr:   1467.00, r:    1467.00
UM TTTSOLUTION  4:  18 363(sub) 50(all), aP(31, 0)   10.29   13.80   14.53  83.19  75.70  78.74 pr:   1955.88, r:    1955.88
UM TTTSOLUTION  5:  19 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  6:  20 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  7:  21 356(sub) 44(all), mC(28, 2)    6.54   23.99    9.40  89.55  93.44  89.90 pr:    736.28, r:    1472.56
Peak table: 500(sub) 50(all)
Best cell:   450 indexed, Niggli aP(31, 0):    10.21    10.35    10.62    82.38    63.29    78.75 prim:    981.48, red:     981.48
UM TTTSOLUTION  1:  22 404(sub) 50(all), aP(31, 0)   10.19   10.67   15.32  88.73  81.54  63.07 pr:   1467.00, r:    1467.00
UM TTTSOLUTION  2:  23 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  24 363(sub) 50(all), aP(31, 0)   10.29   13.80   14.53  83.19  75.70  78.74 pr:   1955.88, r:    1955.88
UM TTTSOLUTION  4:  25 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  5:  26 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  6:  27 408(sub) 44(all), mC(28, 2)    6.53   23.87    9.47  90.28  93.37  89.57 pr:    737.07, r:    1474.13
UM TTTSOLUTION  7:  28 407(sub) 44(all), mI(14, 2)   11.15   15.88   11.82  89.65 110.83  89.54 pr:    977.45, r:    1954.89
Peak table: 500(sub) 50(all)
Best cell:   404 indexed, Niggli aP(31, 0):    10.19    10.67    15.32    88.73    81.54    63.07 prim:   1467.00, red:    1467.00
UM TTTSOLUTION  1:  29 404(sub) 50(all), aP(31, 0)   10.19   10.67   15.32  88.73  81.54  63.07 pr:   1467.00, r:    1467.00
UM TTTSOLUTION  2:  30 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  31 363(sub) 50(all), aP(31, 0)   10.29   13.80   14.53  83.19  75.70  78.74 pr:   1955.88, r:    1955.88
UM TTTSOLUTION  4:  32 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  5:  33 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  6:  34 408(sub) 44(all), mC(28, 2)    6.53   23.87    9.47  90.28  93.37  89.57 pr:    737.07, r:    1474.13
UM TTTSOLUTION  7:  35 407(sub) 44(all), mI(14, 2)   11.15   15.88   11.82  89.65 110.83  89.54 pr:    977.45, r:    1954.89
Peak table: 500(sub) 50(all)
Best cell:   404 indexed, Niggli aP(31, 0):    10.19    10.67    15.32    88.73    81.54    63.07 prim:   1467.00, red:    1467.00
UM TTTSOLUTION  1:  36 473(sub) 48(all), mC(39, 2)   19.48    7.98   13.08  90.06 106.01  89.05 pr:    977.51, r:    1955.02
UM TTTSOLUTION  2:  37 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  38 363(sub) 50(all), aP(31, 0)   10.29   13.80   14.53  83.19  75.70  78.74 pr:   1955.88, r:    1955.88
UM TTTSOLUTION  4:  39 446(sub) 50(all), aP(31, 0)   10.24   10.95   13.81  75.68  78.63  86.75 pr:   1471.02, r:    1471.02
UM TTTSOLUTION  5:  40 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  6:  41 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  7:  42 408(sub) 44(all), mC(28, 2)    6.53   23.87    9.47  90.28  93.37  89.57 pr:    737.07, r:    1474.13
Peak table: 500(sub) 50(all)
Best cell:   473 indexed, Niggli mC(39, 2):    19.48     7.98    13.08    90.06   106.01    89.05 prim:    977.51, red:    1955.02
UM TTTSOLUTION  1:  43 473(sub) 48(all), mC(39, 2)   19.48    7.98   13.08  90.06 106.01  89.05 pr:    977.51, r:    1955.02
UM TTTSOLUTION  2:  44 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  45 363(sub) 50(all), aP(31, 0)   10.29   13.80   14.53  83.19  75.70  78.74 pr:   1955.88, r:    1955.88
UM TTTSOLUTION  4:  46 446(sub) 50(all), aP(31, 0)   10.24   10.95   13.81  75.68  78.63  86.75 pr:   1471.02, r:    1471.02
UM TTTSOLUTION  5:  47 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  6:  48 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  7:  49 408(sub) 44(all), mC(28, 2)    6.53   23.87    9.47  90.28  93.37  89.57 pr:    737.07, r:    1474.13
Peak table: 500(sub) 50(all)
Best cell:   473 indexed, Niggli mC(39, 2):    19.48     7.98    13.08    90.06   106.01    89.05 prim:    977.51, red:    1955.02
UM TTTSOLUTION  1:  50 473(sub) 48(all), mC(39, 2)   19.48    7.98   13.08  90.06 106.01  89.05 pr:    977.51, r:    1955.02
UM TTTSOLUTION  2:  51 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  52 363(sub) 50(all), aP(31, 0)   10.29   13.80   14.53  83.19  75.70  78.74 pr:   1955.88, r:    1955.88
UM TTTSOLUTION  4:  53 446(sub) 50(all), aP(31, 0)   10.24   10.95   13.81  75.68  78.63  86.75 pr:   1471.02, r:    1471.02
UM TTTSOLUTION  5:  54 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  6:  55 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  7:  56 408(sub) 44(all), mC(28, 2)    6.53   23.87    9.47  90.28  93.37  89.57 pr:    737.07, r:    1474.13
Peak table: 500(sub) 50(all)
Best cell:   473 indexed, Niggli mC(39, 2):    19.48     7.98    13.08    90.06   106.01    89.05 prim:    977.51, red:    1955.02
UM TTTSOLUTION  1:  57 473(sub) 48(all), mC(39, 2)   19.48    7.98   13.08  90.06 106.01  89.05 pr:    977.51, r:    1955.02
UM TTTSOLUTION  2:  58 374(sub) 50(all), mC(14, 2)   10.96   17.82   25.23  89.25  91.44  89.76 pr:   2462.13, r:    4924.26
UM TTTSOLUTION  3:  59 363(sub) 50(all), aP(31, 0)   10.29   13.80   14.53  83.19  75.70  78.74 pr:   1955.88, r:    1955.88
UM TTTSOLUTION  4:  60 446(sub) 50(all), aP(31, 0)   10.24   10.95   13.81  75.68  78.63  86.75 pr:   1471.02, r:    1471.02
UM TTTSOLUTION  5:  61 465(sub) 46(all), mI(41, 2)    6.53    7.96   18.81  89.38  93.52  89.69 pr:    488.33, r:     976.67
UM TTTSOLUTION  6:  62 404(sub) 44(all), mC(14, 2)    6.54    8.05    9.39  89.25  93.55  89.99 pr:    246.42, r:     492.83
UM TTTSOLUTION  7:  63 408(sub) 44(all), mC(28, 2)    6.53   23.87    9.47  90.28  93.37  89.57 pr:    737.07, r:    1474.13
Peak table: 500(sub) 50(all)
Best cell:   473 indexed, Niggli mC(39, 2):    19.48     7.98    13.08    90.06   106.01    89.05 prim:    977.51, red:    1955.02
Make subset: 0.00008
Make T-vectors: 0.10717
Make unit cell: 0.20521
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
      -0.000322    0.002139    0.001251   (  0.000002    0.000020    0.000003 )
       0.002696    0.000338    0.001181   (  0.000002    0.000018    0.000003 )
       0.002042    0.001581   -0.001012   (  0.000001    0.000012    0.000002 )
   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:
        7.98(3) 10.51(3)  13.09(4)       
      105.0(3)  89.9(2)  111.7(3)  
      V = 981(5) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
      -0.000315    0.002136    0.001253   (  0.000019    0.000008    0.000002 )
       0.002692    0.000338    0.001181   (  0.000014    0.000006    0.000002 )
       0.002056    0.001575   -0.001010   (  0.000009    0.000004    0.000001 )
   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:
        7.98(3) 10.51(3)  13.09(4)       
      105.0(3)  89.9(2)  111.7(3)  
      V = 981(5) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
      -0.000315    0.002136    0.001253   (  0.000019    0.000008    0.000002 )
       0.002692    0.000338    0.001181   (  0.000014    0.000006    0.000002 )
       0.002056    0.001575   -0.001010   (  0.000009    0.000004    0.000001 )
   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:
        7.98(3) 10.51(3)  13.09(4)       
      105.0(3)  89.9(2)  111.7(3)  
      V = 981(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
      -0.000315    0.002136    0.001253   (  0.000019    0.000008    0.000002 )
       0.002692    0.000338    0.001181   (  0.000014    0.000006    0.000002 )
       0.002056    0.001575   -0.001010   (  0.000009    0.000004    0.000001 )
   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:
        7.98(3) 10.51(3)  13.09(4)       
      105.0(3)  89.9(2)  111.7(3)  
      V = 981(5) 
   No constraint
   UB - matrix:
      -0.001073    0.001410   -0.001252   (  0.000004    0.000020    0.000002 )
      -0.000172   -0.002510   -0.001181   (  0.000003    0.000018    0.000002 )
      -0.000789   -0.001259    0.001010   (  0.000002    0.000011    0.000001 )
   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:
      -0.001073    0.001410   -0.001252   (  0.000004    0.000020    0.000002 )
      -0.000172   -0.002510   -0.001181   (  0.000003    0.000018    0.000002 )
      -0.000789   -0.001259    0.001010   (  0.000002    0.000011    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 50 (total:50,skipped:0) (96.00%)
    unit cell:
      19.46(5)   7.99(3) 13.10(4)       
      89.7(3)  106.2(2)  88.9(3)  
      V = 1956(12) 
    unit cell:
      19.3(4)   8.1(7) 13.05(5)       
      89(2)   107(1)   90(5)    
      V = 1956(170) 
   No constraint
   UB - matrix:
      -0.001067    0.001364   -0.001252   (  0.000003    0.000018    0.000002 )
      -0.000164   -0.002543   -0.001182   (  0.000003    0.000016    0.000002 )
      -0.000786   -0.001281    0.001007   (  0.000002    0.000012    0.000001 )
   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:
      -0.001067    0.001364   -0.001252   (  0.000003    0.000018    0.000002 )
      -0.000164   -0.002543   -0.001182   (  0.000003    0.000016    0.000002 )
      -0.000786   -0.001281    0.001007   (  0.000002    0.000012    0.000001 )
   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 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
      19.57(5)   7.95(3) 13.09(4)       
      90.2(3)  106.1(2)  89.5(2)  
      V = 1957(11) 
    unit cell:
      19.57(4)   7.96(9)  13.085(9)       
      90.0     106.17(12) 90.0      
      V = 1957(20) 
   No constraint
   UB - matrix:
      -0.001067    0.001364   -0.001252   (  0.000003    0.000018    0.000002 )
      -0.000164   -0.002543   -0.001182   (  0.000003    0.000016    0.000002 )
      -0.000786   -0.001281    0.001007   (  0.000002    0.000012    0.000001 )
   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:
      -0.001067    0.001364   -0.001252   (  0.000003    0.000018    0.000002 )
      -0.000164   -0.002543   -0.001182   (  0.000003    0.000016    0.000002 )
      -0.000786   -0.001281    0.001007   (  0.000002    0.000012    0.000001 )
   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 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
      19.57(5)   7.95(3) 13.09(4)       
      90.2(3)  106.1(2)  89.5(2)  
      V = 1957(11) 
    unit cell:
      19.57(4)   7.96(9)  13.085(9)       
      90.0     106.17(12) 90.0      
      V = 1957(20) 
   No constraint
   UB - matrix:
      -0.001067    0.001364   -0.001252   (  0.000003    0.000018    0.000002 )
      -0.000164   -0.002543   -0.001182   (  0.000003    0.000016    0.000002 )
      -0.000786   -0.001281    0.001007   (  0.000002    0.000012    0.000001 )
   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:
      -0.001067    0.001364   -0.001252   (  0.000003    0.000018    0.000002 )
      -0.000164   -0.002543   -0.001182   (  0.000003    0.000016    0.000002 )
      -0.000786   -0.001281    0.001007   (  0.000002    0.000012    0.000001 )
   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 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
      19.57(5)   7.95(3) 13.09(4)       
      90.2(3)  106.1(2)  89.5(2)  
      V = 1957(11) 
    unit cell:
      19.57(4)   7.96(9)  13.085(9)       
      90.0     106.17(12) 90.0      
      V = 1957(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:51 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:51 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: 332 peaks in the peak location table
332 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 12:55:51 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726743351!
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:   1 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:   2 306(sub) 52(all), aP(31, 0)   10.80   17.45   18.82  83.32  86.80  78.70 pr:   3452.28, r:    3452.28
UM TTTSOLUTION  3:   3 265(sub) 52(all), aP(44, 0)   10.98   18.82   22.23  96.68  92.41 102.29 pr:   4446.54, r:    4446.54
UM TTTSOLUTION  4:   4 297(sub) 52(all), aP(31, 0)   10.33   10.97   17.80  89.72  79.11  85.15 pr:   1973.47, r:    1973.47
UM TTTSOLUTION  5:   5 359(sub) 48(all), mI(41, 2)    6.55    8.04   18.74  89.06  93.38  90.43 pr:    492.48, r:     984.95
UM TTTSOLUTION  6:   6 270(sub) 48(all), aP(31, 0)   10.97   21.17   37.28  79.46  88.15  79.75 pr:   8378.11, r:    8378.11
UM TTTSOLUTION  7:   7 329(sub) 46(all), mI(27, 2)   18.90    8.03   19.61  90.05  93.39  90.04 pr:   1484.89, r:    2969.77
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTTSOLUTION  1:   8 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:   9 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  10 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  11 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  12 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  13 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  14 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTTSOLUTION  1:  15 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:  16 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  17 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  18 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  19 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  20 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  21 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTTSOLUTION  1:  22 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:  23 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  24 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  25 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  26 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  27 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  28 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:  30 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  31 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  32 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  33 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  34 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  35 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTTSOLUTION  1:  36 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:  37 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  38 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  39 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  40 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  41 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  42 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  43 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:  44 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  45 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  46 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  47 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  48 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  49 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTTSOLUTION  1:  50 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:  51 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  52 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  53 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  54 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  55 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  56 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 320(sub) 50(all), mC(39, 2)   19.51    8.04   13.10  89.64 106.20  89.41 pr:    986.76, r:    1973.51
UM TTTSOLUTION  2:  58 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  59 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  60 356(sub) 52(all), aP(44, 0)   10.87   13.10   15.51  99.97 100.70 110.47 pr:   1963.49, r:    1963.49
UM TTTSOLUTION  5:  61 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  6:  62 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
UM TTTSOLUTION  7:  63 376(sub) 44(all), mC(14, 2)    6.56    8.01    9.37  91.00  93.26  89.32 pr:    245.70, r:     491.40
Peak table: 500(sub) 52(all)
Best cell:   320 indexed, Niggli mC(39, 2):    19.51     8.04    13.10    89.64   106.20    89.41 prim:    986.76, red:    1973.51
UM TTTSOLUTION  1:  64 417(sub) 50(all), mI(39, 2)   13.11    7.98   19.55  89.60 106.23  89.81 pr:    981.17, r:    1962.34
UM TTTSOLUTION  2:  65 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  66 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  67 320(sub) 52(all), aP(31, 0)   10.86   17.25   21.98  76.55  85.45  78.65 pr:   3924.89, r:    3924.89
UM TTTSOLUTION  5:  68 395(sub) 52(all), aP(44, 0)   10.33   10.83   17.86  91.86 101.05  92.88 pr:   1957.72, r:    1957.72
UM TTTSOLUTION  6:  69 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  7:  70 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
Peak table: 500(sub) 52(all)
Best cell:   417 indexed, Niggli mI(39, 2):    13.11     7.98    19.55    89.60   106.23    89.81 prim:    981.17, red:    1962.34
UM TTTSOLUTION  1:  71 417(sub) 50(all), mI(39, 2)   13.11    7.98   19.55  89.60 106.23  89.81 pr:    981.17, r:    1962.34
UM TTTSOLUTION  2:  72 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  73 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  74 320(sub) 52(all), aP(31, 0)   10.86   17.25   21.98  76.55  85.45  78.65 pr:   3924.89, r:    3924.89
UM TTTSOLUTION  5:  75 395(sub) 52(all), aP(44, 0)   10.33   10.83   17.86  91.86 101.05  92.88 pr:   1957.72, r:    1957.72
UM TTTSOLUTION  6:  76 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  7:  77 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
Peak table: 500(sub) 52(all)
Best cell:   417 indexed, Niggli mI(39, 2):    13.11     7.98    19.55    89.60   106.23    89.81 prim:    981.17, red:    1962.34
UM TTTSOLUTION  1:  78 417(sub) 50(all), mI(39, 2)   13.11    7.98   19.55  89.60 106.23  89.81 pr:    981.17, r:    1962.34
UM TTTSOLUTION  2:  79 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  80 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  81 320(sub) 52(all), aP(31, 0)   10.86   17.25   21.98  76.55  85.45  78.65 pr:   3924.89, r:    3924.89
UM TTTSOLUTION  5:  82 395(sub) 52(all), aP(44, 0)   10.33   10.83   17.86  91.86 101.05  92.88 pr:   1957.72, r:    1957.72
UM TTTSOLUTION  6:  83 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  7:  84 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
Peak table: 500(sub) 52(all)
Best cell:   417 indexed, Niggli mI(39, 2):    13.11     7.98    19.55    89.60   106.23    89.81 prim:    981.17, red:    1962.34
UM TTTSOLUTION  1:  85 417(sub) 50(all), mI(39, 2)   13.11    7.98   19.55  89.60 106.23  89.81 pr:    981.17, r:    1962.34
UM TTTSOLUTION  2:  86 361(sub) 52(all), aP(44, 0)   10.92   13.83   17.26  90.81 101.63 104.60 pr:   2465.82, r:    2465.82
UM TTTSOLUTION  3:  87 370(sub) 52(all), aP(44, 0)   13.84   15.44   18.55 106.73  99.59 108.31 pr:   3458.86, r:    3458.86
UM TTTSOLUTION  4:  88 320(sub) 52(all), aP(31, 0)   10.86   17.25   21.98  76.55  85.45  78.65 pr:   3924.89, r:    3924.89
UM TTTSOLUTION  5:  89 395(sub) 52(all), aP(44, 0)   10.33   10.83   17.86  91.86 101.05  92.88 pr:   1957.72, r:    1957.72
UM TTTSOLUTION  6:  90 443(sub) 48(all), mI(41, 2)    6.56    8.00   18.78  89.22  93.17  90.76 pr:    492.20, r:     984.41
UM TTTSOLUTION  7:  91 385(sub) 46(all), mI(27, 2)   19.62    7.98   18.98  90.61  93.28  89.71 pr:   1482.47, r:    2964.94
Peak table: 500(sub) 52(all)
Best cell:   417 indexed, Niggli mI(39, 2):    13.11     7.98    19.55    89.60   106.23    89.81 prim:    981.17, red:    1962.34
Make subset: 0.00033
Make T-vectors: 0.13316
Make unit cell: 0.28671
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
       0.000308   -0.002136    0.000185   (  0.000003    0.000018    0.000002 )
      -0.002695   -0.000340    0.001010   (  0.000003    0.000016    0.000002 )
      -0.002065   -0.001573   -0.001795   (  0.000002    0.000012    0.000001 )
   M - matrix:
       0.000012    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:
        8.01(3) 10.85(4)  13.11(3)       
      110.4(3)  90.5(2)  111.0(3)  
      V = 986(6) 
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
       0.000314   -0.002135    0.000185   (  0.000017    0.000007    0.000005 )
      -0.002677   -0.000344    0.001007   (  0.000013    0.000006    0.000004 )
      -0.002064   -0.001572   -0.001794   (  0.000008    0.000004    0.000002 )
   M - matrix:
       0.000012    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:
        8.01(3) 10.85(4)  13.11(3)       
      110.4(3)  90.5(2)  111.0(3)  
      V = 986(6) 
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
       0.000314   -0.002135    0.000185   (  0.000017    0.000007    0.000005 )
      -0.002677   -0.000344    0.001007   (  0.000013    0.000006    0.000004 )
      -0.002064   -0.001572   -0.001794   (  0.000008    0.000004    0.000002 )
   M - matrix:
       0.000012    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:
        8.01(3) 10.85(4)  13.11(3)       
      110.4(3)  90.5(2)  111.0(3)  
      V = 986(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
       0.000314   -0.002135    0.000185   (  0.000017    0.000007    0.000005 )
      -0.002677   -0.000344    0.001007   (  0.000013    0.000006    0.000004 )
      -0.002064   -0.001572   -0.001794   (  0.000008    0.000004    0.000002 )
   M - matrix:
       0.000012    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:
        8.01(3) 10.85(4)  13.11(3)       
      110.4(3)  90.5(2)  111.0(3)  
      V = 986(6) 
   No constraint
   UB - matrix:
       0.001252   -0.001406    0.001072   (  0.000002    0.000018    0.000003 )
       0.001179    0.002493    0.000174   (  0.000001    0.000016    0.000003 )
      -0.001009    0.001270    0.000788   (  0.000001    0.000010    0.000002 )
   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:
       0.001252   -0.001406    0.001072   (  0.000002    0.000018    0.000003 )
       0.001179    0.002493    0.000174   (  0.000001    0.000016    0.000003 )
      -0.001009    0.001270    0.000788   (  0.000001    0.000010    0.000002 )
   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 50 obs out of 52 (total:52,skipped:0) (96.15%)
    unit cell:
      13.12(4)   8.02(3) 19.50(5)       
      89.2(2)  106.4(2)  89.3(3)  
      V = 1968(11) 
    unit cell:
      13.067(10)   8.05(14) 19.46(6)       
      90.0       106.15(18) 90.0     
      V = 1968(30) 
   No constraint
   UB - matrix:
       0.001253   -0.001363    0.001066   (  0.000002    0.000017    0.000003 )
       0.001181    0.002537    0.000165   (  0.000002    0.000017    0.000003 )
      -0.001007    0.001287    0.000785   (  0.000001    0.000011    0.000002 )
   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:
       0.001253   -0.001363    0.001066   (  0.000002    0.000017    0.000003 )
       0.001181    0.002537    0.000165   (  0.000002    0.000017    0.000003 )
      -0.001007    0.001287    0.000785   (  0.000001    0.000011    0.000002 )
   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 64 obs out of 64 (total:64,skipped:0) (100.00%)
    unit cell:
      13.10(4)   7.96(3) 19.58(5)       
      89.7(2)  106.1(2)  90.0(3)  
      V = 1961(11) 
    unit cell:
      13.114(8)   7.94(8)  19.63(4)       
      90.0      106.22(12) 90.0     
      V = 1961(20) 
   No constraint
   UB - matrix:
       0.001253   -0.001363    0.001066   (  0.000002    0.000017    0.000003 )
       0.001181    0.002537    0.000165   (  0.000002    0.000017    0.000003 )
      -0.001007    0.001287    0.000785   (  0.000001    0.000011    0.000002 )
   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:
       0.001253   -0.001363    0.001066   (  0.000002    0.000017    0.000003 )
       0.001181    0.002537    0.000165   (  0.000002    0.000017    0.000003 )
      -0.001007    0.001287    0.000785   (  0.000001    0.000011    0.000002 )
   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 64 obs out of 64 (total:64,skipped:0) (100.00%)
    unit cell:
      13.10(4)   7.96(3) 19.58(5)       
      89.7(2)  106.1(2)  90.0(3)  
      V = 1961(11) 
    unit cell:
      13.114(8)   7.94(8)  19.63(4)       
      90.0      106.22(12) 90.0     
      V = 1961(20) 
   No constraint
   UB - matrix:
       0.001253   -0.001363    0.001066   (  0.000002    0.000017    0.000003 )
       0.001181    0.002537    0.000165   (  0.000002    0.000017    0.000003 )
      -0.001007    0.001287    0.000785   (  0.000001    0.000011    0.000002 )
   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:
       0.001253   -0.001363    0.001066   (  0.000002    0.000017    0.000003 )
       0.001181    0.002537    0.000165   (  0.000002    0.000017    0.000003 )
      -0.001007    0.001287    0.000785   (  0.000001    0.000011    0.000002 )
   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 64 obs out of 64 (total:64,skipped:0) (100.00%)
    unit cell:
      13.10(4)   7.96(3) 19.58(5)       
      89.7(2)  106.1(2)  90.0(3)  
      V = 1961(11) 
    unit cell:
      13.114(8)   7.94(8)  19.63(4)       
      90.0      106.22(12) 90.0     
      V = 1961(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:52 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:52 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: 344 peaks in the peak location table
344 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 12:55:52 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...
50 peak differences on 46 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 1726743352!
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:   1 441(sub) 44(all), mC(14, 2)    6.55    8.02    9.38  90.93  93.38  89.58 pr:    245.87, r:     491.73
UM TTTSOLUTION  2:   2 481(sub) 44(all), mI(41, 2)    6.55    7.98   18.79  89.36  93.37  90.18 pr:    490.42, r:     980.84
UM TTTSOLUTION  3:   3 390(sub) 44(all), mC(25, 2)   13.11   16.09    9.38  90.55  93.37  89.64 pr:    987.76, r:    1975.52
UM TTTSOLUTION  4:   4 431(sub) 44(all), aP(44, 0)    5.20   10.60   14.11 103.97  96.45  98.12 pr:    738.29, r:     738.29
UM TTTSOLUTION  5:   5 407(sub) 44(all), aP(31, 0)   10.59   10.93   12.25  65.08  73.64  79.48 pr:   1231.79, r:    1231.79
UM TTTSOLUTION  6:   6 391(sub) 40(all), mC(14, 2)   14.04   15.65   14.39  90.59 110.99  89.19 pr:   1476.36, r:    2952.72
Peak table: 500(sub) 50(all)
Best cell:   441 indexed, Niggli mC(14, 2):     6.55     8.02     9.38    90.93    93.38    89.58 prim:    245.87, red:     491.73
UM TTTSOLUTION  1:   7 441(sub) 44(all), mC(14, 2)    6.55    8.02    9.38  90.93  93.38  89.58 pr:    245.87, r:     491.73
UM TTTSOLUTION  2:   8 481(sub) 44(all), mI(41, 2)    6.55    7.98   18.79  89.36  93.37  90.18 pr:    490.42, r:     980.84
UM TTTSOLUTION  3:   9 402(sub) 44(all), mI(25, 2)    7.99   15.66   11.74  89.39  91.09  89.76 pr:    734.64, r:    1469.28
UM TTTSOLUTION  4:  10 390(sub) 44(all), mC(25, 2)   13.11   16.09    9.38  90.55  93.37  89.64 pr:    987.76, r:    1975.52
UM TTTSOLUTION  5:  11 407(sub) 44(all), aP(31, 0)   10.59   10.93   12.25  65.08  73.64  79.48 pr:   1231.79, r:    1231.79
UM TTTSOLUTION  6:  12 391(sub) 40(all), mC(14, 2)   14.04   15.65   14.39  90.59 110.99  89.19 pr:   1476.36, r:    2952.72
Peak table: 500(sub) 50(all)
Best cell:   441 indexed, Niggli mC(14, 2):     6.55     8.02     9.38    90.93    93.38    89.58 prim:    245.87, red:     491.73
UM TTTSOLUTION  1:  13 441(sub) 44(all), mC(14, 2)    6.55    8.02    9.38  90.93  93.38  89.58 pr:    245.87, r:     491.73
UM TTTSOLUTION  2:  14 481(sub) 44(all), mI(41, 2)    6.55    7.98   18.79  89.36  93.37  90.18 pr:    490.42, r:     980.84
UM TTTSOLUTION  3:  15 402(sub) 44(all), mI(25, 2)    7.99   15.66   11.74  89.39  91.09  89.76 pr:    734.64, r:    1469.28
UM TTTSOLUTION  4:  16 390(sub) 44(all), mC(25, 2)   13.11   16.09    9.38  90.55  93.37  89.64 pr:    987.76, r:    1975.52
UM TTTSOLUTION  5:  17 407(sub) 44(all), aP(31, 0)   10.59   10.93   12.25  65.08  73.64  79.48 pr:   1231.79, r:    1231.79
UM TTTSOLUTION  6:  18 391(sub) 40(all), mC(14, 2)   14.04   15.65   14.39  90.59 110.99  89.19 pr:   1476.36, r:    2952.72
Peak table: 500(sub) 50(all)
Best cell:   441 indexed, Niggli mC(14, 2):     6.55     8.02     9.38    90.93    93.38    89.58 prim:    245.87, red:     491.73
UM TTTSOLUTION  1:  19 441(sub) 44(all), mC(14, 2)    6.55    8.02    9.38  90.93  93.38  89.58 pr:    245.87, r:     491.73
UM TTTSOLUTION  2:  20 481(sub) 44(all), mI(41, 2)    6.55    7.98   18.79  89.36  93.37  90.18 pr:    490.42, r:     980.84
UM TTTSOLUTION  3:  21 402(sub) 44(all), mI(25, 2)    7.99   15.66   11.74  89.39  91.09  89.76 pr:    734.64, r:    1469.28
UM TTTSOLUTION  4:  22 390(sub) 44(all), mC(25, 2)   13.11   16.09    9.38  90.55  93.37  89.64 pr:    987.76, r:    1975.52
UM TTTSOLUTION  5:  23 407(sub) 44(all), aP(31, 0)   10.59   10.93   12.25  65.08  73.64  79.48 pr:   1231.79, r:    1231.79
UM TTTSOLUTION  6:  24 391(sub) 40(all), mC(14, 2)   14.04   15.65   14.39  90.59 110.99  89.19 pr:   1476.36, r:    2952.72
Peak table: 500(sub) 50(all)
Best cell:   441 indexed, Niggli mC(14, 2):     6.55     8.02     9.38    90.93    93.38    89.58 prim:    245.87, red:     491.73
Make subset: 0.00008
Make T-vectors: 0.05360
Make unit cell: 0.07423
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 44 obs out of 50 (total:50,skipped:0) (88.00%)
   UB - matrix:
      -0.002832   -0.000037    0.002140   (  0.000002    0.000017    0.000003 )
       0.000315   -0.004688    0.000346   (  0.000002    0.000017    0.000003 )
       0.004070    0.001546    0.001578   (  0.000001    0.000011    0.000002 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.168(16)  5.18(3)   9.40(3)       
      92.8(4)    91.6(3)  101.5(4)  
      V = 246(2) 
UB fit with 44 obs out of 50 (total:50,skipped:0) (88.00%)
   UB - matrix:
      -0.002820   -0.000053    0.002134   (  0.000019    0.000037    0.000010 )
       0.000325   -0.004705    0.000341   (  0.000015    0.000029    0.000008 )
       0.004068    0.001553    0.001579   (  0.000009    0.000018    0.000005 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.168(16)  5.18(3)   9.40(3)       
      92.8(4)    91.6(3)  101.5(4)  
      V = 246(2) 
UB fit with 44 obs out of 50 (total:50,skipped:0) (88.00%)
   UB - matrix:
      -0.002820   -0.000053    0.002134   (  0.000019    0.000037    0.000010 )
       0.000325   -0.004705    0.000341   (  0.000015    0.000029    0.000008 )
       0.004068    0.001553    0.001579   (  0.000009    0.000018    0.000005 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.168(16)  5.18(3)   9.40(3)       
      92.8(4)    91.6(3)  101.5(4)  
      V = 246(2) 
Primitive unit cell refinement
UB fit with 44 obs out of 50 (total:50,skipped:0) (88.00%)
   UB - matrix:
      -0.002820   -0.000053    0.002134   (  0.000019    0.000037    0.000010 )
       0.000325   -0.004705    0.000341   (  0.000015    0.000029    0.000008 )
       0.004068    0.001553    0.001579   (  0.000009    0.000018    0.000005 )
   M - matrix:
       0.000025    0.000005    0.000001   (  0.000000    0.000000    0.000000 )
       0.000005    0.000025    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.168(16)  5.18(3)   9.40(3)       
      92.8(4)    91.6(3)  101.5(4)  
      V = 246(2) 
   No constraint
   UB - matrix:
      -0.001437    0.001384    0.002134   (  0.000010    0.000028    0.000010 )
      -0.002190   -0.002515    0.000341   (  0.000008    0.000022    0.000008 )
       0.002810   -0.001257    0.001579   (  0.000005    0.000013    0.000005 )
   M - matrix:
       0.000015   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001437    0.001384    0.002134   (  0.000010    0.000028    0.000010 )
      -0.002190   -0.002515    0.000341   (  0.000008    0.000022    0.000008 )
       0.002810   -0.001257    0.001579   (  0.000005    0.000013    0.000005 )
   M - matrix:
       0.000015    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    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 50 (total:50,skipped:0) (88.00%)
    unit cell:
       6.55(3)  8.01(4)  9.40(4)       
      90.8(4)  93.5(3)  89.9(4)  
      V = 492(4) 
    unit cell:
       6.479(14)  8.2(2)  9.30(4)       
      90.0       93.7(3) 90.0     
      V = 492(14) 
   No constraint
   UB - matrix:
      -0.001440    0.001360    0.002131   (  0.000008    0.000022    0.000007 )
      -0.002201   -0.002549    0.000326   (  0.000007    0.000021    0.000007 )
       0.002799   -0.001287    0.001570   (  0.000005    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001440    0.001360    0.002131   (  0.000008    0.000022    0.000007 )
      -0.002201   -0.002549    0.000326   (  0.000007    0.000021    0.000007 )
       0.002799   -0.001287    0.001570   (  0.000005    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 66 (total:66,skipped:0) (81.82%)
    unit cell:
       6.55(2)  7.94(4)  9.43(3)       
      90.3(3)  93.4(3)  90.2(3)  
      V = 489(3) 
    unit cell:
       6.533(7)  7.98(11)  9.40(2)       
      90.0      93.36(18) 90.0     
      V = 489(7) 
   No constraint
   UB - matrix:
      -0.001440    0.001360    0.002131   (  0.000008    0.000022    0.000007 )
      -0.002201   -0.002549    0.000326   (  0.000007    0.000021    0.000007 )
       0.002799   -0.001287    0.001570   (  0.000005    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001440    0.001360    0.002131   (  0.000008    0.000022    0.000007 )
      -0.002201   -0.002549    0.000326   (  0.000007    0.000021    0.000007 )
       0.002799   -0.001287    0.001570   (  0.000005    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 66 (total:66,skipped:0) (81.82%)
    unit cell:
       6.55(2)  7.94(4)  9.43(3)       
      90.3(3)  93.4(3)  90.2(3)  
      V = 489(3) 
    unit cell:
       6.533(7)  7.98(11)  9.40(2)       
      90.0      93.36(18) 90.0     
      V = 489(7) 
   No constraint
   UB - matrix:
      -0.001440    0.001360    0.002131   (  0.000008    0.000022    0.000007 )
      -0.002201   -0.002549    0.000326   (  0.000007    0.000021    0.000007 )
       0.002799   -0.001287    0.001570   (  0.000005    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001440    0.001360    0.002131   (  0.000008    0.000022    0.000007 )
      -0.002201   -0.002549    0.000326   (  0.000007    0.000021    0.000007 )
       0.002799   -0.001287    0.001570   (  0.000005    0.000014    0.000005 )
   M - matrix:
       0.000015    0.000000    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 54 obs out of 66 (total:66,skipped:0) (81.82%)
    unit cell:
       6.55(2)  7.94(4)  9.43(3)       
      90.3(3)  93.4(3)  90.2(3)  
      V = 489(3) 
    unit cell:
       6.533(7)  7.98(11)  9.40(2)       
      90.0      93.36(18) 90.0     
      V = 489(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:53 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:53 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: 350 peaks in the peak location table
350 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 12:55:53 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...
50 peak differences on 46 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 1726743353!
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:   1 424(sub) 50(all), aP(31, 0)   10.33   10.43   10.44  63.29  83.12  78.29 pr:    983.46, r:     983.46
UM TTTSOLUTION  2:   2 408(sub) 50(all), aP(31, 0)   10.40   10.43   20.66  78.26  83.29  63.47 pr:   1962.88, r:    1962.88
UM TTTSOLUTION  3:   3 342(sub) 50(all), aP(44, 0)   10.40   10.82   22.01  94.67  91.36  93.04 pr:   2465.21, r:    2465.21
UM TTTSOLUTION  4:   4 342(sub) 48(all), aP(31, 0)   10.45   14.44   21.16  73.65  81.45  75.47 pr:   2956.27, r:    2956.27
UM TTTSOLUTION  5:   5 364(sub) 46(all), mC(10, 2)   16.06   13.61   14.40  89.06 110.55  90.60 pr:   1473.61, r:    2947.22
UM TTTSOLUTION  6:   6 330(sub) 44(all), mC(14, 2)    6.55    7.97    9.40  90.92  93.39  89.84 pr:    245.19, r:     490.39
UM TTTSOLUTION  7:   7 335(sub) 44(all), aP(31, 0)   10.42   19.85   20.68  68.45  83.15  83.40 pr:   3937.09, r:    3937.09
Peak table: 500(sub) 50(all)
Best cell:   424 indexed, Niggli aP(31, 0):    10.33    10.43    10.44    63.29    83.12    78.29 prim:    983.46, red:     983.46
UM TTTSOLUTION  1:   8 408(sub) 50(all), aP(31, 0)   10.40   10.43   20.66  78.26  83.29  63.47 pr:   1962.88, r:    1962.88
UM TTTSOLUTION  2:   9 342(sub) 48(all), aP(31, 0)   10.45   14.44   21.16  73.65  81.45  75.47 pr:   2956.27, r:    2956.27
UM TTTSOLUTION  3:  10 333(sub) 48(all), aP(44, 0)   10.58   14.46   31.03 102.41  90.96 106.35 pr:   4431.01, r:    4431.01
UM TTTSOLUTION  4:  11 385(sub) 46(all), mC(39, 2)   19.70    8.01   13.05  89.38 105.78  89.72 pr:    990.27, r:    1980.54
UM TTTSOLUTION  5:  12 364(sub) 46(all), mC(10, 2)   16.06   13.61   14.40  89.06 110.55  90.60 pr:   1473.61, r:    2947.22
UM TTTSOLUTION  6:  13 330(sub) 44(all), mC(14, 2)    6.55    7.97    9.40  90.92  93.39  89.84 pr:    245.19, r:     490.39
UM TTTSOLUTION  7:  14 357(sub) 44(all), mC(39, 2)   18.62   10.36   25.54  89.49  93.86  89.03 pr:   2456.81, r:    4913.62
Peak table: 500(sub) 50(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.40    10.43    20.66    78.26    83.29    63.47 prim:   1962.88, red:    1962.88
UM TTTSOLUTION  1:  15 408(sub) 50(all), aP(31, 0)   10.40   10.43   20.66  78.26  83.29  63.47 pr:   1962.88, r:    1962.88
UM TTTSOLUTION  2:  16 342(sub) 48(all), aP(31, 0)   10.45   14.44   21.16  73.65  81.45  75.47 pr:   2956.27, r:    2956.27
UM TTTSOLUTION  3:  17 356(sub) 48(all), aP(31, 0)   10.58   14.47   23.94  78.87  83.38  73.58 pr:   3442.23, r:    3442.23
UM TTTSOLUTION  4:  18 333(sub) 48(all), aP(44, 0)   10.58   14.46   31.03 102.41  90.96 106.35 pr:   4431.01, r:    4431.01
UM TTTSOLUTION  5:  19 385(sub) 46(all), mC(39, 2)   19.70    8.01   13.05  89.38 105.78  89.72 pr:    990.27, r:    1980.54
UM TTTSOLUTION  6:  20 364(sub) 46(all), mC(10, 2)   16.06   13.61   14.40  89.06 110.55  90.60 pr:   1473.61, r:    2947.22
UM TTTSOLUTION  7:  21 330(sub) 44(all), mC(14, 2)    6.55    7.97    9.40  90.92  93.39  89.84 pr:    245.19, r:     490.39
Peak table: 500(sub) 50(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.40    10.43    20.66    78.26    83.29    63.47 prim:   1962.88, red:    1962.88
UM TTTSOLUTION  1:  22 408(sub) 50(all), aP(31, 0)   10.40   10.43   20.66  78.26  83.29  63.47 pr:   1962.88, r:    1962.88
UM TTTSOLUTION  2:  23 376(sub) 50(all), aP(44, 0)   10.44   10.77   22.01  94.75  91.28  92.88 pr:   2462.31, r:    2462.31
UM TTTSOLUTION  3:  24 342(sub) 48(all), aP(31, 0)   10.45   14.44   21.16  73.65  81.45  75.47 pr:   2956.27, r:    2956.27
UM TTTSOLUTION  4:  25 356(sub) 48(all), aP(31, 0)   10.58   14.47   23.94  78.87  83.38  73.58 pr:   3442.23, r:    3442.23
UM TTTSOLUTION  5:  26 333(sub) 48(all), aP(44, 0)   10.58   14.46   31.03 102.41  90.96 106.35 pr:   4431.01, r:    4431.01
UM TTTSOLUTION  6:  27 385(sub) 46(all), mC(39, 2)   19.70    8.01   13.05  89.38 105.78  89.72 pr:    990.27, r:    1980.54
UM TTTSOLUTION  7:  28 364(sub) 46(all), mC(10, 2)   16.06   13.61   14.40  89.06 110.55  90.60 pr:   1473.61, r:    2947.22
Peak table: 500(sub) 50(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.40    10.43    20.66    78.26    83.29    63.47 prim:   1962.88, red:    1962.88
UM TTTSOLUTION  1:  29 408(sub) 50(all), aP(31, 0)   10.40   10.43   20.66  78.26  83.29  63.47 pr:   1962.88, r:    1962.88
UM TTTSOLUTION  2:  30 376(sub) 50(all), aP(44, 0)   10.44   10.77   22.01  94.75  91.28  92.88 pr:   2462.31, r:    2462.31
UM TTTSOLUTION  3:  31 387(sub) 50(all), aP(31, 0)   10.59   14.51   20.78  75.97  81.88  73.45 pr:   2961.98, r:    2961.98
UM TTTSOLUTION  4:  32 356(sub) 48(all), aP(31, 0)   10.58   14.47   23.94  78.87  83.38  73.58 pr:   3442.23, r:    3442.23
UM TTTSOLUTION  5:  33 333(sub) 48(all), aP(44, 0)   10.58   14.46   31.03 102.41  90.96 106.35 pr:   4431.01, r:    4431.01
UM TTTSOLUTION  6:  34 424(sub) 46(all), mI(41, 2)    6.55    7.98   18.83  89.36  93.41  90.10 pr:    490.61, r:     981.22
UM TTTSOLUTION  7:  35 385(sub) 46(all), mC(39, 2)   19.70    8.01   13.05  89.38 105.78  89.72 pr:    990.27, r:    1980.54
Peak table: 500(sub) 50(all)
Best cell:   408 indexed, Niggli aP(31, 0):    10.40    10.43    20.66    78.26    83.29    63.47 prim:   1962.88, red:    1962.88
Make subset: 0.00008
Make T-vectors: 0.06328
Make unit cell: 0.09454
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.002154   -0.001074    0.000713   (  0.000008    0.000022    0.000007 )
       0.000355   -0.002508   -0.000075   (  0.000007    0.000021    0.000007 )
       0.001587   -0.000000   -0.001013   (  0.000005    0.000014    0.000005 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000008   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.51(3) 10.33(4) 20.63(5)       
      78.7(2)  83.0(2)  63.3(3)  
      V = 1961(10) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.002136   -0.001095    0.000705   (  0.000008    0.000011    0.000004 )
       0.000338   -0.002527   -0.000082   (  0.000006    0.000009    0.000003 )
       0.001575   -0.000018   -0.001019   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000008   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.51(3) 10.33(4) 20.63(5)       
      78.7(2)  83.0(2)  63.3(3)  
      V = 1961(10) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.002136   -0.001095    0.000705   (  0.000008    0.000011    0.000004 )
       0.000338   -0.002527   -0.000082   (  0.000006    0.000009    0.000003 )
       0.001575   -0.000018   -0.001019   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000008   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.51(3) 10.33(4) 20.63(5)       
      78.7(2)  83.0(2)  63.3(3)  
      V = 1961(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.002136   -0.001095    0.000705   (  0.000008    0.000011    0.000004 )
       0.000338   -0.002527   -0.000082   (  0.000006    0.000009    0.000003 )
       0.001575   -0.000018   -0.001019   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000007   -0.000003   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000008   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.51(3) 10.33(4) 20.63(5)       
      78.7(2)  83.0(2)  63.3(3)  
      V = 1961(10) 
   UB - matrix:
       0.001095   -0.002136   -0.000705   (  0.000011    0.000008    0.000004 )
       0.002527   -0.000338    0.000082   (  0.000009    0.000006    0.000003 )
       0.000018   -0.001575    0.001019   (  0.000005    0.000004    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -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 50 (total:50,skipped:0) (100.00%)
    unit cell:
      10.33(4) 10.51(3) 20.63(5)       
      83.0(2)  78.7(2)  63.3(3)  
      V = 1961(10) 
   UB - matrix:
       0.001104   -0.002133   -0.000700   (  0.000008    0.000006    0.000003 )
       0.002535   -0.000328    0.000086   (  0.000008    0.000006    0.000003 )
       0.000028   -0.001572    0.001021   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
      10.29(3)  10.54(2) 20.62(4)       
      82.93(18) 79.0(2)  63.3(3)  
      V = 1957(8) 
   UB - matrix:
       0.001104   -0.002133   -0.000700   (  0.000008    0.000006    0.000003 )
       0.002535   -0.000328    0.000086   (  0.000008    0.000006    0.000003 )
       0.000028   -0.001572    0.001021   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
      10.29(3)  10.54(2) 20.62(4)       
      82.93(18) 79.0(2)  63.3(3)  
      V = 1957(8) 
   UB - matrix:
       0.001104   -0.002133   -0.000700   (  0.000008    0.000006    0.000003 )
       0.002535   -0.000328    0.000086   (  0.000008    0.000006    0.000003 )
       0.000028   -0.001572    0.001021   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000008   -0.000003   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
      10.29(3)  10.54(2) 20.62(4)       
      82.93(18) 79.0(2)  63.3(3)  
      V = 1957(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:53 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:53 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: 355 peaks in the peak location table
355 peak locations are merged to 67 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 67 unindexed peaks to the CrysAlis peak table (67 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:53 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...
50 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 1726743353!
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:   1 357(sub) 50(all), aP(31, 0)   10.33   10.38   10.49  63.40  78.16  83.37 pr:    983.95, r:     983.95
UM TTTSOLUTION  2:   2 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:   3 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  4:   4 346(sub) 46(all), aP(44, 0)   10.33   14.66   17.40  91.04 103.67 105.69 pr:   2454.96, r:    2454.96
UM TTTSOLUTION  5:   5 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:   6 399(sub) 44(all), mI(41, 2)    6.53    8.04   18.89  89.96  93.49  89.69 pr:    494.92, r:     989.83
UM TTTSOLUTION  7:   7 304(sub) 44(all), mC(37, 2)   19.68    8.01    9.40  90.73  93.31  89.58 pr:    739.99, r:    1479.99
Peak table: 500(sub) 50(all)
Best cell:   357 indexed, Niggli aP(31, 0):    10.33    10.38    10.49    63.40    78.16    83.37 prim:    983.95, red:     983.95
UM TTTSOLUTION  1:   8 431(sub) 50(all), aP(31, 0)   10.34   10.35   10.43  63.68  78.21  83.39 pr:    978.84, r:     978.84
UM TTTSOLUTION  2:   9 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  10 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  4:  11 346(sub) 46(all), aP(44, 0)   10.33   14.66   17.40  91.04 103.67 105.69 pr:   2454.96, r:    2454.96
UM TTTSOLUTION  5:  12 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  13 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   431 indexed, Niggli aP(31, 0):    10.34    10.35    10.43    63.68    78.21    83.39 prim:    978.84, red:     978.84
UM TTTSOLUTION  1:  14 431(sub) 50(all), aP(31, 0)   10.34   10.35   10.43  63.68  78.21  83.39 pr:    978.84, r:     978.84
UM TTTSOLUTION  2:  15 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  16 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  4:  17 346(sub) 46(all), aP(44, 0)   10.33   14.66   17.40  91.04 103.67 105.69 pr:   2454.96, r:    2454.96
UM TTTSOLUTION  5:  18 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  19 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   431 indexed, Niggli aP(31, 0):    10.34    10.35    10.43    63.68    78.21    83.39 prim:    978.84, red:     978.84
UM TTTSOLUTION  1:  20 431(sub) 50(all), aP(31, 0)   10.34   10.35   10.43  63.68  78.21  83.39 pr:    978.84, r:     978.84
UM TTTSOLUTION  2:  21 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  22 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  4:  23 346(sub) 46(all), aP(44, 0)   10.33   14.66   17.40  91.04 103.67 105.69 pr:   2454.96, r:    2454.96
UM TTTSOLUTION  5:  24 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  25 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   431 indexed, Niggli aP(31, 0):    10.34    10.35    10.43    63.68    78.21    83.39 prim:    978.84, red:     978.84
UM TTTSOLUTION  1:  26 393(sub) 48(all), mI(39, 2)   13.10    8.05   19.44  89.01 106.21  89.51 pr:    984.09, r:    1968.18
UM TTTSOLUTION  2:  27 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  28 394(sub) 48(all), aP(31, 0)   10.39   15.31   15.99  78.74  80.03  87.98 pr:   2456.50, r:    2456.50
UM TTTSOLUTION  4:  29 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  5:  30 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  31 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   393 indexed, Niggli mI(39, 2):    13.10     8.05    19.44    89.01   106.21    89.51 prim:    984.09, red:    1968.18
UM TTTSOLUTION  1:  32 393(sub) 48(all), mI(39, 2)   13.10    8.05   19.44  89.01 106.21  89.51 pr:    984.09, r:    1968.18
UM TTTSOLUTION  2:  33 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  34 394(sub) 48(all), aP(31, 0)   10.39   15.31   15.99  78.74  80.03  87.98 pr:   2456.50, r:    2456.50
UM TTTSOLUTION  4:  35 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  5:  36 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  37 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   393 indexed, Niggli mI(39, 2):    13.10     8.05    19.44    89.01   106.21    89.51 prim:    984.09, red:    1968.18
UM TTTSOLUTION  1:  38 443(sub) 48(all), mI(39, 2)   13.09    8.00   19.51  89.17 106.09  89.86 pr:    980.54, r:    1961.08
UM TTTSOLUTION  2:  39 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  40 394(sub) 48(all), aP(31, 0)   10.39   15.31   15.99  78.74  80.03  87.98 pr:   2456.50, r:    2456.50
UM TTTSOLUTION  4:  41 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  5:  42 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  43 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   443 indexed, Niggli mI(39, 2):    13.09     8.00    19.51    89.17   106.09    89.86 prim:    980.54, red:    1961.08
UM TTTSOLUTION  1:  44 443(sub) 48(all), mI(39, 2)   13.09    8.00   19.51  89.17 106.09  89.86 pr:    980.54, r:    1961.08
UM TTTSOLUTION  2:  45 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  46 394(sub) 48(all), aP(31, 0)   10.39   15.31   15.99  78.74  80.03  87.98 pr:   2456.50, r:    2456.50
UM TTTSOLUTION  4:  47 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  5:  48 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  49 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   443 indexed, Niggli mI(39, 2):    13.09     8.00    19.51    89.17   106.09    89.86 prim:    980.54, red:    1961.08
UM TTTSOLUTION  1:  50 443(sub) 48(all), mI(39, 2)   13.09    8.00   19.51  89.17 106.09  89.86 pr:    980.54, r:    1961.08
UM TTTSOLUTION  2:  51 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  52 394(sub) 48(all), aP(31, 0)   10.39   15.31   15.99  78.74  80.03  87.98 pr:   2456.50, r:    2456.50
UM TTTSOLUTION  4:  53 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  5:  54 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  55 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   443 indexed, Niggli mI(39, 2):    13.09     8.00    19.51    89.17   106.09    89.86 prim:    980.54, red:    1961.08
UM TTTSOLUTION  1:  56 443(sub) 48(all), mI(39, 2)   13.09    8.00   19.51  89.17 106.09  89.86 pr:    980.54, r:    1961.08
UM TTTSOLUTION  2:  57 378(sub) 50(all), aP(44, 0)   10.36   13.11   16.06 104.54  99.96 105.28 pr:   1968.17, r:    1968.17
UM TTTSOLUTION  3:  58 394(sub) 48(all), aP(31, 0)   10.39   15.31   15.99  78.74  80.03  87.98 pr:   2456.50, r:    2456.50
UM TTTSOLUTION  4:  59 366(sub) 46(all), mC(10, 2)   16.04   13.62   14.40  89.03 110.56  90.64 pr:   1472.97, r:    2945.95
UM TTTSOLUTION  5:  60 327(sub) 44(all), mC(14, 2)    6.56    7.99    9.39  90.93  93.37  89.71 pr:    245.55, r:     491.10
UM TTTSOLUTION  6:  61 457(sub) 42(all), mI(41, 2)    6.53    7.97   18.84  89.34  93.66  89.55 pr:    489.06, r:     978.12
Peak table: 500(sub) 50(all)
Best cell:   443 indexed, Niggli mI(39, 2):    13.09     8.00    19.51    89.17   106.09    89.86 prim:    980.54, red:    1961.08
Make subset: 0.00009
Make T-vectors: 0.13020
Make unit cell: 0.20167
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000321   -0.002139    0.000182   (  0.000008    0.000006    0.000003 )
      -0.002687   -0.000340    0.001011   (  0.000008    0.000006    0.000003 )
      -0.002048   -0.001577   -0.001800   (  0.000006    0.000004    0.000002 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000315   -0.002136    0.000185   (  0.000019    0.000008    0.000006 )
      -0.002692   -0.000338    0.001012   (  0.000014    0.000006    0.000004 )
      -0.002056   -0.001575   -0.001797   (  0.000009    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000315   -0.002136    0.000185   (  0.000019    0.000008    0.000006 )
      -0.002692   -0.000338    0.001012   (  0.000014    0.000006    0.000004 )
      -0.002056   -0.001575   -0.001797   (  0.000009    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 50 obs out of 50 (total:50,skipped:0) (100.00%)
   UB - matrix:
       0.000315   -0.002136    0.000185   (  0.000019    0.000008    0.000006 )
      -0.002692   -0.000338    0.001012   (  0.000014    0.000006    0.000004 )
      -0.002056   -0.001575   -0.001797   (  0.000009    0.000004    0.000003 )
   M - matrix:
       0.000012    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:
        7.98(3) 10.85(5)  13.09(4)       
      110.6(3)  90.1(3)  110.9(4)  
      V = 981(6) 
   No constraint
   UB - matrix:
       0.001252   -0.001410    0.001073   (  0.000002    0.000020    0.000004 )
       0.001181    0.002510    0.000172   (  0.000002    0.000018    0.000003 )
      -0.001010    0.001259    0.000789   (  0.000001    0.000011    0.000002 )
   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:
       0.001252   -0.001410    0.001073   (  0.000002    0.000020    0.000004 )
       0.001181    0.002510    0.000172   (  0.000002    0.000018    0.000003 )
      -0.001010    0.001259    0.000789   (  0.000001    0.000011    0.000002 )
   M - matrix:
       0.000004   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000002    0.000000 )
       0.000001   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 48 obs out of 50 (total:50,skipped:0) (96.00%)
    unit cell:
      13.10(4)   7.99(3) 19.46(5)       
      88.9(3)  106.2(2)  89.7(3)  
      V = 1956(12) 
    unit cell:
      13.05(5)   8.1(7) 19.3(4)       
      90(5)    107(1)   89(2)   
      V = 1956(170) 
   No constraint
   UB - matrix:
       0.001253   -0.001360    0.001066   (  0.000002    0.000016    0.000003 )
       0.001181    0.002539    0.000165   (  0.000001    0.000015    0.000003 )
      -0.001007    0.001285    0.000786   (  0.000001    0.000011    0.000002 )
   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:
       0.001253   -0.001360    0.001066   (  0.000002    0.000016    0.000003 )
       0.001181    0.002539    0.000165   (  0.000001    0.000015    0.000003 )
      -0.001007    0.001285    0.000786   (  0.000001    0.000011    0.000002 )
   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 67 obs out of 67 (total:67,skipped:0) (100.00%)
    unit cell:
      13.10(4)   7.96(3) 19.58(4)       
      89.7(2)  106.1(2)  90.1(2)  
      V = 1961(10) 
    unit cell:
      13.088(8)   7.97(8)  19.58(4)       
      90.0      106.16(11) 90.0     
      V = 1961(20) 
   No constraint
   UB - matrix:
       0.001253   -0.001360    0.001066   (  0.000002    0.000016    0.000003 )
       0.001181    0.002539    0.000165   (  0.000001    0.000015    0.000003 )
      -0.001007    0.001285    0.000786   (  0.000001    0.000011    0.000002 )
   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:
       0.001253   -0.001360    0.001066   (  0.000002    0.000016    0.000003 )
       0.001181    0.002539    0.000165   (  0.000001    0.000015    0.000003 )
      -0.001007    0.001285    0.000786   (  0.000001    0.000011    0.000002 )
   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 67 obs out of 67 (total:67,skipped:0) (100.00%)
    unit cell:
      13.10(4)   7.96(3) 19.58(4)       
      89.7(2)  106.1(2)  90.1(2)  
      V = 1961(10) 
    unit cell:
      13.088(8)   7.97(8)  19.58(4)       
      90.0      106.16(11) 90.0     
      V = 1961(20) 
   No constraint
   UB - matrix:
       0.001253   -0.001360    0.001066   (  0.000002    0.000016    0.000003 )
       0.001181    0.002539    0.000165   (  0.000001    0.000015    0.000003 )
      -0.001007    0.001285    0.000786   (  0.000001    0.000011    0.000002 )
   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:
       0.001253   -0.001360    0.001066   (  0.000002    0.000016    0.000003 )
       0.001181    0.002539    0.000165   (  0.000001    0.000015    0.000003 )
      -0.001007    0.001285    0.000786   (  0.000001    0.000011    0.000002 )
   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 67 obs out of 67 (total:67,skipped:0) (100.00%)
    unit cell:
      13.10(4)   7.96(3) 19.58(4)       
      89.7(2)  106.1(2)  90.1(2)  
      V = 1961(10) 
    unit cell:
      13.088(8)   7.97(8)  19.58(4)       
      90.0      106.16(11) 90.0     
      V = 1961(20) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:54 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:54 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: 371 peaks in the peak location table
371 peak locations are merged to 75 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 75 unindexed peaks to the CrysAlis peak table (75 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:54 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...
66 peak differences on 50 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743354!
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:   1 393(sub) 62(all), mI(41, 2)    6.55    7.98   18.83  89.62  93.32  90.02 pr:    491.49, r:     982.99
UM TTTSOLUTION  2:   2 314(sub) 64(all), aP(31, 0)   10.60   14.50   17.42  88.53  74.91  73.42 pr:   2472.68, r:    2472.68
UM TTTSOLUTION  3:   3 312(sub) 62(all), mI(27, 2)   19.67    8.05   18.77  90.88  93.36  89.58 pr:   1483.99, r:    2967.99
UM TTTSOLUTION  4:   4 277(sub) 62(all), mP(33, 1)    6.55    8.06   18.77  89.31  93.40  90.19 pr:    988.55, r:     988.55
Peak table: 500(sub) 66(all)
Best cell:   393 indexed, Niggli mI(41, 2):     6.55     7.98    18.83    89.62    93.32    90.02 prim:    491.49, red:     982.99
UM TTTSOLUTION  1:   5 356(sub) 64(all), mI(39, 2)   13.11    8.05   19.54  89.46 106.29  89.53 pr:    990.20, r:    1980.40
UM TTTSOLUTION  2:   6 341(sub) 66(all), aP(44, 0)   10.35   10.95   17.91  90.09 101.15  94.54 pr:   1986.08, r:    1986.08
UM TTTSOLUTION  3:   7 314(sub) 64(all), aP(31, 0)   10.60   14.50   17.42  88.53  74.91  73.42 pr:   2472.68, r:    2472.68
UM TTTSOLUTION  4:   8 393(sub) 62(all), mI(41, 2)    6.55    7.98   18.83  89.62  93.32  90.02 pr:    491.49, r:     982.99
UM TTTSOLUTION  5:   9 347(sub) 62(all), mI(27, 2)   19.69    8.09   18.74  90.94  93.30  89.30 pr:   1489.36, r:    2978.71
UM TTTSOLUTION  6:  10 299(sub) 60(all), aP(31, 0)   10.59   14.46   20.63  75.03  82.02  73.39 pr:   2918.17, r:    2918.17
Peak table: 500(sub) 66(all)
Best cell:   356 indexed, Niggli mI(39, 2):    13.11     8.05    19.54    89.46   106.29    89.53 prim:    990.20, red:    1980.40
UM TTTSOLUTION  1:  11 356(sub) 64(all), mI(39, 2)   13.11    8.05   19.54  89.46 106.29  89.53 pr:    990.20, r:    1980.40
UM TTTSOLUTION  2:  12 341(sub) 66(all), aP(44, 0)   10.35   10.95   17.91  90.09 101.15  94.54 pr:   1986.08, r:    1986.08
UM TTTSOLUTION  3:  13 314(sub) 64(all), aP(31, 0)   10.60   14.50   17.42  88.53  74.91  73.42 pr:   2472.68, r:    2472.68
UM TTTSOLUTION  4:  14 393(sub) 62(all), mI(41, 2)    6.55    7.98   18.83  89.62  93.32  90.02 pr:    491.49, r:     982.99
UM TTTSOLUTION  5:  15 347(sub) 62(all), mI(27, 2)   19.69    8.09   18.74  90.94  93.30  89.30 pr:   1489.36, r:    2978.71
UM TTTSOLUTION  6:  16 299(sub) 60(all), aP(31, 0)   10.59   14.46   20.63  75.03  82.02  73.39 pr:   2918.17, r:    2918.17
Peak table: 500(sub) 66(all)
Best cell:   356 indexed, Niggli mI(39, 2):    13.11     8.05    19.54    89.46   106.29    89.53 prim:    990.20, red:    1980.40
UM TTTSOLUTION  1:  17 356(sub) 64(all), mI(39, 2)   13.11    8.05   19.54  89.46 106.29  89.53 pr:    990.20, r:    1980.40
UM TTTSOLUTION  2:  18 341(sub) 66(all), aP(44, 0)   10.35   10.95   17.91  90.09 101.15  94.54 pr:   1986.08, r:    1986.08
UM TTTSOLUTION  3:  19 314(sub) 64(all), aP(31, 0)   10.60   14.50   17.42  88.53  74.91  73.42 pr:   2472.68, r:    2472.68
UM TTTSOLUTION  4:  20 347(sub) 62(all), mI(27, 2)   19.69    8.09   18.74  90.94  93.30  89.30 pr:   1489.36, r:    2978.71
UM TTTSOLUTION  5:  21 436(sub) 60(all), mI(41, 2)    6.54    8.05   18.94  89.70  93.43  90.18 pr:    497.44, r:     994.88
Peak table: 500(sub) 66(all)
Best cell:   356 indexed, Niggli mI(39, 2):    13.11     8.05    19.54    89.46   106.29    89.53 prim:    990.20, red:    1980.40
UM TTTSOLUTION  1:  22 356(sub) 64(all), mI(39, 2)   13.11    8.05   19.54  89.46 106.29  89.53 pr:    990.20, r:    1980.40
UM TTTSOLUTION  2:  23 341(sub) 66(all), aP(44, 0)   10.35   10.95   17.91  90.09 101.15  94.54 pr:   1986.08, r:    1986.08
UM TTTSOLUTION  3:  24 314(sub) 64(all), aP(31, 0)   10.60   14.50   17.42  88.53  74.91  73.42 pr:   2472.68, r:    2472.68
UM TTTSOLUTION  4:  25 347(sub) 62(all), mI(27, 2)   19.69    8.09   18.74  90.94  93.30  89.30 pr:   1489.36, r:    2978.71
UM TTTSOLUTION  5:  26 436(sub) 60(all), mI(41, 2)    6.54    8.05   18.94  89.70  93.43  90.18 pr:    497.44, r:     994.88
Peak table: 500(sub) 66(all)
Best cell:   356 indexed, Niggli mI(39, 2):    13.11     8.05    19.54    89.46   106.29    89.53 prim:    990.20, red:    1980.40
Make subset: 0.00008
Make T-vectors: 0.06623
Make unit cell: 0.08749
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000319   -0.002135    0.000186   (  0.000002    0.000016    0.000003 )
      -0.002667   -0.000351    0.001003   (  0.000001    0.000015    0.000003 )
      -0.002046   -0.001576   -0.001797   (  0.000001    0.000011    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000308   -0.002134    0.000186   (  0.000012    0.000006    0.000004 )
      -0.002690   -0.000339    0.001011   (  0.000012    0.000005    0.000003 )
      -0.002050   -0.001576   -0.001797   (  0.000006    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000308   -0.002134    0.000186   (  0.000012    0.000006    0.000004 )
      -0.002690   -0.000339    0.001011   (  0.000012    0.000005    0.000003 )
      -0.002050   -0.001576   -0.001797   (  0.000006    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000308   -0.002134    0.000186   (  0.000012    0.000006    0.000004 )
      -0.002690   -0.000339    0.001011   (  0.000012    0.000005    0.000003 )
      -0.002050   -0.001576   -0.001797   (  0.000006    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
   No constraint
   UB - matrix:
       0.001253   -0.001392    0.001071   (  0.000001    0.000014    0.000003 )
       0.001181    0.002512    0.000171   (  0.000001    0.000015    0.000003 )
      -0.001010    0.001257    0.000789   (  0.000001    0.000008    0.000001 )
   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:
       0.001253   -0.001392    0.001071   (  0.000001    0.000014    0.000003 )
       0.001181    0.002512    0.000171   (  0.000001    0.000015    0.000003 )
      -0.001010    0.001257    0.000789   (  0.000001    0.000008    0.000001 )
   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 )
UB fit with 64 obs out of 66 (total:66,skipped:0) (96.97%)
    unit cell:
      13.10(3)   8.01(2)  19.49(4)       
      89.2(2)  106.21(19) 89.8(2)  
      V = 1963(9) 
    unit cell:
      13.016(7)   8.10(8)  19.39(4)       
      90.0      106.13(10) 90.0     
      V = 1963(19) 
   No constraint
   UB - matrix:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000003 )
       0.001181    0.002537    0.000165   (  0.000001    0.000013    0.000002 )
      -0.001008    0.001276    0.000787   (  0.000001    0.000009    0.000002 )
   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:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000003 )
       0.001181    0.002537    0.000165   (  0.000001    0.000013    0.000002 )
      -0.001008    0.001276    0.000787   (  0.000001    0.000009    0.000002 )
   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 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.98(2)  19.58(4)       
      89.70(19) 106.07(19) 90.2(2)  
      V = 1965(8) 
    unit cell:
      13.078(7)   7.99(5) 19.56(3)       
      90.0      106.14(8) 90.0     
      V = 1965(14) 
   No constraint
   UB - matrix:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000003 )
       0.001181    0.002537    0.000165   (  0.000001    0.000013    0.000002 )
      -0.001008    0.001276    0.000787   (  0.000001    0.000009    0.000002 )
   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:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000003 )
       0.001181    0.002537    0.000165   (  0.000001    0.000013    0.000002 )
      -0.001008    0.001276    0.000787   (  0.000001    0.000009    0.000002 )
   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 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.98(2)  19.58(4)       
      89.70(19) 106.07(19) 90.2(2)  
      V = 1965(8) 
    unit cell:
      13.078(7)   7.99(5) 19.56(3)       
      90.0      106.14(8) 90.0     
      V = 1965(14) 
   No constraint
   UB - matrix:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000003 )
       0.001181    0.002537    0.000165   (  0.000001    0.000013    0.000002 )
      -0.001008    0.001276    0.000787   (  0.000001    0.000009    0.000002 )
   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:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000003 )
       0.001181    0.002537    0.000165   (  0.000001    0.000013    0.000002 )
      -0.001008    0.001276    0.000787   (  0.000001    0.000009    0.000002 )
   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 75 obs out of 75 (total:75,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.98(2)  19.58(4)       
      89.70(19) 106.07(19) 90.2(2)  
      V = 1965(8) 
    unit cell:
      13.078(7)   7.99(5) 19.56(3)       
      90.0      106.14(8) 90.0     
      V = 1965(14) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:54 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:54 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: 374 peaks in the peak location table
374 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 12:55:54 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...
66 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 1726743354!
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:   1 363(sub) 66(all), aP(31, 0)   10.36   10.60   15.39  88.63  82.42  62.99 pr:   1490.92, r:    1490.92
UM TTTSOLUTION  2:   2 448(sub) 62(all), mI(41, 2)    6.55    8.03   18.74  89.07  93.44  90.16 pr:    491.49, r:     982.98
Peak table: 500(sub) 66(all)
Best cell:   363 indexed, Niggli aP(31, 0):    10.36    10.60    15.39    88.63    82.42    62.99 prim:   1490.92, red:    1490.92
UM TTTSOLUTION  1:   3 363(sub) 64(all), mI(39, 2)   13.09    8.05   19.47  89.05 106.21  89.63 pr:    985.09, r:    1970.17
UM TTTSOLUTION  2:   4 343(sub) 66(all), aP(44, 0)   10.41   10.59   18.29  92.83  98.33  98.36 pr:   1968.91, r:    1968.91
UM TTTSOLUTION  3:   5 363(sub) 66(all), aP(31, 0)   10.36   10.60   15.39  88.63  82.42  62.99 pr:   1490.92, r:    1490.92
UM TTTSOLUTION  4:   6 448(sub) 62(all), mI(41, 2)    6.55    8.03   18.74  89.07  93.44  90.16 pr:    491.49, r:     982.98
Peak table: 500(sub) 66(all)
Best cell:   363 indexed, Niggli mI(39, 2):    13.09     8.05    19.47    89.05   106.21    89.63 prim:    985.09, red:    1970.17
UM TTTSOLUTION  1:   7 363(sub) 64(all), mI(39, 2)   13.09    8.05   19.47  89.05 106.21  89.63 pr:    985.09, r:    1970.17
UM TTTSOLUTION  2:   8 343(sub) 66(all), aP(44, 0)   10.41   10.59   18.29  92.83  98.33  98.36 pr:   1968.91, r:    1968.91
UM TTTSOLUTION  3:   9 448(sub) 62(all), mI(41, 2)    6.55    8.03   18.74  89.07  93.44  90.16 pr:    491.49, r:     982.98
UM TTTSOLUTION  4:  10 345(sub) 62(all), aP(31, 0)   10.59   14.48   20.64  75.25  82.17  73.41 pr:   2927.42, r:    2927.42
UM TTTSOLUTION  5:  11 344(sub) 58(all), mC(27, 2)   20.21    8.04   19.67  90.33 112.24  89.03 pr:   1479.49, r:    2958.97
Peak table: 500(sub) 66(all)
Best cell:   363 indexed, Niggli mI(39, 2):    13.09     8.05    19.47    89.05   106.21    89.63 prim:    985.09, red:    1970.17
UM TTTSOLUTION  1:  12 363(sub) 64(all), mI(39, 2)   13.09    8.05   19.47  89.05 106.21  89.63 pr:    985.09, r:    1970.17
UM TTTSOLUTION  2:  13 343(sub) 66(all), aP(44, 0)   10.41   10.59   18.29  92.83  98.33  98.36 pr:   1968.91, r:    1968.91
UM TTTSOLUTION  3:  14 448(sub) 62(all), mI(41, 2)    6.55    8.03   18.74  89.07  93.44  90.16 pr:    491.49, r:     982.98
UM TTTSOLUTION  4:  15 345(sub) 62(all), aP(31, 0)   10.59   14.48   20.64  75.25  82.17  73.41 pr:   2927.42, r:    2927.42
UM TTTSOLUTION  5:  16 344(sub) 58(all), mC(27, 2)   20.21    8.04   19.67  90.33 112.24  89.03 pr:   1479.49, r:    2958.97
Peak table: 500(sub) 66(all)
Best cell:   363 indexed, Niggli mI(39, 2):    13.09     8.05    19.47    89.05   106.21    89.63 prim:    985.09, red:    1970.17
UM TTTSOLUTION  1:  17 363(sub) 64(all), mI(39, 2)   13.09    8.05   19.47  89.05 106.21  89.63 pr:    985.09, r:    1970.17
UM TTTSOLUTION  2:  18 343(sub) 66(all), aP(44, 0)   10.41   10.59   18.29  92.83  98.33  98.36 pr:   1968.91, r:    1968.91
UM TTTSOLUTION  3:  19 448(sub) 62(all), mI(41, 2)    6.55    8.03   18.74  89.07  93.44  90.16 pr:    491.49, r:     982.98
UM TTTSOLUTION  4:  20 345(sub) 62(all), aP(31, 0)   10.59   14.48   20.64  75.25  82.17  73.41 pr:   2927.42, r:    2927.42
UM TTTSOLUTION  5:  21 344(sub) 58(all), mC(27, 2)   20.21    8.04   19.67  90.33 112.24  89.03 pr:   1479.49, r:    2958.97
Peak table: 500(sub) 66(all)
Best cell:   363 indexed, Niggli mI(39, 2):    13.09     8.05    19.47    89.05   106.21    89.63 prim:    985.09, red:    1970.17
Make subset: 0.00009
Make T-vectors: 0.06458
Make unit cell: 0.07982
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000332   -0.002141    0.000183   (  0.000001    0.000013    0.000003 )
      -0.002668   -0.000349    0.001006   (  0.000001    0.000013    0.000002 )
      -0.002036   -0.001583   -0.001802   (  0.000001    0.000009    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000307   -0.002134    0.000186   (  0.000012    0.000006    0.000004 )
      -0.002690   -0.000339    0.001011   (  0.000012    0.000005    0.000003 )
      -0.002050   -0.001576   -0.001797   (  0.000006    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000307   -0.002134    0.000186   (  0.000012    0.000006    0.000004 )
      -0.002690   -0.000339    0.001011   (  0.000012    0.000005    0.000003 )
      -0.002050   -0.001576   -0.001797   (  0.000006    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000307   -0.002134    0.000186   (  0.000012    0.000006    0.000004 )
      -0.002690   -0.000339    0.001011   (  0.000012    0.000005    0.000003 )
      -0.002050   -0.001576   -0.001797   (  0.000006    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.00(2) 10.86(3)  13.09(3)       
      110.6(2)  90.0(2)  111.0(3)  
      V = 983(5) 
   No constraint
   UB - matrix:
       0.001253   -0.001392    0.001071   (  0.000001    0.000014    0.000003 )
       0.001181    0.002512    0.000171   (  0.000001    0.000015    0.000003 )
      -0.001010    0.001257    0.000789   (  0.000001    0.000008    0.000001 )
   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:
       0.001253   -0.001392    0.001071   (  0.000001    0.000014    0.000003 )
       0.001181    0.002512    0.000171   (  0.000001    0.000015    0.000003 )
      -0.001010    0.001257    0.000789   (  0.000001    0.000008    0.000001 )
   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 )
UB fit with 64 obs out of 66 (total:66,skipped:0) (96.97%)
    unit cell:
      13.10(3)   8.01(2)  19.49(4)       
      89.2(2)  106.21(19) 89.8(2)  
      V = 1963(9) 
    unit cell:
      13.017(7)   8.09(8)  19.39(4)       
      90.0      106.13(10) 90.0     
      V = 1963(19) 
   No constraint
   UB - matrix:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000002 )
       0.001181    0.002540    0.000165   (  0.000001    0.000012    0.000002 )
      -0.001007    0.001279    0.000786   (  0.000001    0.000009    0.000002 )
   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:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000002 )
       0.001181    0.002540    0.000165   (  0.000001    0.000012    0.000002 )
      -0.001007    0.001279    0.000786   (  0.000001    0.000009    0.000002 )
   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 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.97(2)  19.58(4)       
      89.72(19) 106.08(18) 90.2(2)  
      V = 1963(8) 
    unit cell:
      13.082(7)   7.98(5) 19.57(3)       
      90.0      106.15(8) 90.0     
      V = 1963(13) 
   No constraint
   UB - matrix:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000002 )
       0.001181    0.002540    0.000165   (  0.000001    0.000012    0.000002 )
      -0.001007    0.001279    0.000786   (  0.000001    0.000009    0.000002 )
   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:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000002 )
       0.001181    0.002540    0.000165   (  0.000001    0.000012    0.000002 )
      -0.001007    0.001279    0.000786   (  0.000001    0.000009    0.000002 )
   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 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.97(2)  19.58(4)       
      89.72(19) 106.08(18) 90.2(2)  
      V = 1963(8) 
    unit cell:
      13.082(7)   7.98(5) 19.57(3)       
      90.0      106.15(8) 90.0     
      V = 1963(13) 
   No constraint
   UB - matrix:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000002 )
       0.001181    0.002540    0.000165   (  0.000001    0.000012    0.000002 )
      -0.001007    0.001279    0.000786   (  0.000001    0.000009    0.000002 )
   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:
       0.001253   -0.001354    0.001065   (  0.000001    0.000013    0.000002 )
       0.001181    0.002540    0.000165   (  0.000001    0.000012    0.000002 )
      -0.001007    0.001279    0.000786   (  0.000001    0.000009    0.000002 )
   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 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.97(2)  19.58(4)       
      89.72(19) 106.08(18) 90.2(2)  
      V = 1963(8) 
    unit cell:
      13.082(7)   7.98(5) 19.57(3)       
      90.0      106.15(8) 90.0     
      V = 1963(13) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

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

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:55 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: 385 peaks in the peak location table
385 peak locations are merged to 79 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 79 unindexed peaks to the CrysAlis peak table (79 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:55 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...
66 peak differences on 53 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743355!
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:   1 359(sub) 64(all), mC(39, 2)   19.57    8.04   13.12  89.47 106.39  89.76 pr:    990.46, r:    1980.92
UM TTTSOLUTION  2:   2 356(sub) 66(all), aP(44, 0)   10.62   15.90   19.64 104.20 104.98 101.07 pr:   2988.92, r:    2988.92
UM TTTSOLUTION  3:   3 346(sub) 66(all), aP(31, 0)   10.93   15.36   22.02  70.98  86.06  83.63 pr:   3473.76, r:    3473.76
UM TTTSOLUTION  4:   4 351(sub) 66(all), aP(31, 0)   10.93   17.31   21.99  76.53  86.24  78.91 pr:   3971.93, r:    3971.93
UM TTTSOLUTION  5:   5 335(sub) 66(all), aP(44, 0)   10.93   21.97   31.00  91.95  93.15  93.98 pr:   7412.09, r:    7412.09
UM TTTSOLUTION  6:   6 286(sub) 66(all), aP(44, 0)   10.94   30.73   30.87 103.89  98.14  96.34 pr:   9859.40, r:    9859.40
UM TTTSOLUTION  7:   7 350(sub) 66(all), aP(44, 0)   10.91   13.83   17.34  91.00 101.86 104.39 pr:   2472.66, r:    2472.66
Peak table: 500(sub) 66(all)
Best cell:   359 indexed, Niggli mC(39, 2):    19.57     8.04    13.12    89.47   106.39    89.76 prim:    990.46, red:    1980.92
UM TTTSOLUTION  1:   8 359(sub) 64(all), mC(39, 2)   19.57    8.04   13.12  89.47 106.39  89.76 pr:    990.46, r:    1980.92
UM TTTSOLUTION  2:   9 351(sub) 66(all), aP(31, 0)   10.93   17.31   21.99  76.53  86.24  78.91 pr:   3971.93, r:    3971.93
UM TTTSOLUTION  3:  10 319(sub) 66(all), aP(31, 0)   14.69   17.87   24.12  81.32  77.03  77.60 pr:   5989.07, r:    5989.07
UM TTTSOLUTION  4:  11 335(sub) 66(all), aP(44, 0)   10.93   21.97   31.00  91.95  93.15  93.98 pr:   7412.09, r:    7412.09
UM TTTSOLUTION  5:  12 350(sub) 66(all), aP(44, 0)   10.91   13.83   17.34  91.00 101.86 104.39 pr:   2472.66, r:    2472.66
UM TTTSOLUTION  6:  13 364(sub) 62(all), mI(27, 2)   19.58    8.06   26.24  90.41 106.32  90.13 pr:   1986.52, r:    3973.03
UM TTTSOLUTION  7:  14 344(sub) 62(all), aP(31, 0)   14.67   15.68   22.01  70.85  85.81  69.65 pr:   4478.27, r:    4478.27
Peak table: 500(sub) 66(all)
Best cell:   359 indexed, Niggli mC(39, 2):    19.57     8.04    13.12    89.47   106.39    89.76 prim:    990.46, red:    1980.92
UM TTTSOLUTION  1:  15 359(sub) 64(all), mC(39, 2)   19.57    8.04   13.12  89.47 106.39  89.76 pr:    990.46, r:    1980.92
UM TTTSOLUTION  2:  16 351(sub) 66(all), aP(31, 0)   10.93   17.31   21.99  76.53  86.24  78.91 pr:   3971.93, r:    3971.93
UM TTTSOLUTION  3:  17 331(sub) 66(all), aP(31, 0)   14.61   15.51   21.99  88.10  85.39  86.86 pr:   4958.75, r:    4958.75
UM TTTSOLUTION  4:  18 319(sub) 66(all), aP(31, 0)   14.69   17.87   24.12  81.32  77.03  77.60 pr:   5989.07, r:    5989.07
UM TTTSOLUTION  5:  19 335(sub) 66(all), aP(44, 0)   10.93   21.97   31.00  91.95  93.15  93.98 pr:   7412.09, r:    7412.09
UM TTTSOLUTION  6:  20 350(sub) 66(all), aP(44, 0)   10.91   13.83   17.34  91.00 101.86 104.39 pr:   2472.66, r:    2472.66
UM TTTSOLUTION  7:  21 358(sub) 64(all), aP(31, 0)   10.61   14.61   20.72  76.56  82.76  73.15 pr:   2983.98, r:    2983.98
Peak table: 500(sub) 66(all)
Best cell:   359 indexed, Niggli mC(39, 2):    19.57     8.04    13.12    89.47   106.39    89.76 prim:    990.46, red:    1980.92
UM TTTSOLUTION  1:  22 359(sub) 64(all), mC(39, 2)   19.57    8.04   13.12  89.47 106.39  89.76 pr:    990.46, r:    1980.92
UM TTTSOLUTION  2:  23 350(sub) 66(all), aP(44, 0)   10.91   13.83   17.34  91.00 101.86 104.39 pr:   2472.66, r:    2472.66
UM TTTSOLUTION  3:  24 351(sub) 66(all), aP(31, 0)   10.93   17.31   21.99  76.53  86.24  78.91 pr:   3971.93, r:    3971.93
UM TTTSOLUTION  4:  25 331(sub) 66(all), aP(31, 0)   14.61   15.51   21.99  88.10  85.39  86.86 pr:   4958.75, r:    4958.75
UM TTTSOLUTION  5:  26 319(sub) 66(all), aP(31, 0)   14.69   17.87   24.12  81.32  77.03  77.60 pr:   5989.07, r:    5989.07
UM TTTSOLUTION  6:  27 335(sub) 66(all), aP(44, 0)   10.93   21.97   31.00  91.95  93.15  93.98 pr:   7412.09, r:    7412.09
UM TTTSOLUTION  7:  28 429(sub) 66(all), aP(31, 0)   10.32   10.62   15.37  89.03  82.46  63.04 pr:   1487.38, r:    1487.38
Peak table: 500(sub) 66(all)
Best cell:   359 indexed, Niggli mC(39, 2):    19.57     8.04    13.12    89.47   106.39    89.76 prim:    990.46, red:    1980.92
Make subset: 0.00008
Make T-vectors: 0.05720
Make unit cell: 0.08910
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000309    0.002135   -0.001253   (  0.000001    0.000013    0.000002 )
      -0.002671    0.000351   -0.001178   (  0.000001    0.000012    0.000002 )
      -0.002060    0.001572    0.001008   (  0.000001    0.000009    0.000002 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.996(16) 10.56(2)  13.09(2)        
      75.03(15)  90.00(15) 68.00(18) 
      V = 985(3) 
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000295    0.002129   -0.001255   (  0.000010    0.000005    0.000001 )
      -0.002696    0.000338   -0.001181   (  0.000008    0.000004    0.000001 )
      -0.002060    0.001572    0.001009   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.996(16) 10.56(2)  13.09(2)        
      75.03(15)  90.00(15) 68.00(18) 
      V = 985(3) 
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000295    0.002129   -0.001255   (  0.000010    0.000005    0.000001 )
      -0.002696    0.000338   -0.001181   (  0.000008    0.000004    0.000001 )
      -0.002060    0.001572    0.001009   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.996(16) 10.56(2)  13.09(2)        
      75.03(15)  90.00(15) 68.00(18) 
      V = 985(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 66 obs out of 66 (total:66,skipped:0) (100.00%)
   UB - matrix:
       0.000295    0.002129   -0.001255   (  0.000010    0.000005    0.000001 )
      -0.002696    0.000338   -0.001181   (  0.000008    0.000004    0.000001 )
      -0.002060    0.001572    0.001009   (  0.000006    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       7.996(16) 10.56(2)  13.09(2)        
      75.03(15)  90.00(15) 68.00(18) 
      V = 985(3) 
   No constraint
   UB - matrix:
      -0.001064    0.001360   -0.001255   (  0.000003    0.000013    0.000001 )
      -0.000169   -0.002526   -0.001181   (  0.000002    0.000010    0.000001 )
      -0.000786   -0.001274    0.001009   (  0.000001    0.000007    0.000001 )
   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:
      -0.001064    0.001360   -0.001255   (  0.000003    0.000013    0.000001 )
      -0.000169   -0.002526   -0.001181   (  0.000002    0.000010    0.000001 )
      -0.000786   -0.001274    0.001009   (  0.000001    0.000007    0.000001 )
   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 66 obs out of 66 (total:66,skipped:0) (100.00%)
    unit cell:
      19.59(3)    7.996(19) 13.09(2)        
      90.00(17) 106.18(16)  89.76(17) 
      V = 1970(7) 
    unit cell:
      19.60(5)   7.98(8)  13.109(8)       
      90.0     106.24(11) 90.0      
      V = 1970(19) 
   No constraint
   UB - matrix:
      -0.001065    0.001353   -0.001254   (  0.000002    0.000012    0.000001 )
      -0.000164   -0.002545   -0.001181   (  0.000002    0.000011    0.000001 )
      -0.000786   -0.001278    0.001008   (  0.000002    0.000009    0.000001 )
   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:
      -0.001065    0.001353   -0.001254   (  0.000002    0.000012    0.000001 )
      -0.000164   -0.002545   -0.001181   (  0.000002    0.000011    0.000001 )
      -0.000786   -0.001278    0.001008   (  0.000002    0.000009    0.000001 )
   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 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.96(2)  13.09(3)        
      90.29(19) 106.06(17) 89.69(17) 
      V = 1961(7) 
    unit cell:
      19.58(3)   7.97(5) 13.082(7)       
      90.0     106.16(8) 90.0      
      V = 1961(13) 
   No constraint
   UB - matrix:
      -0.001065    0.001353   -0.001254   (  0.000002    0.000012    0.000001 )
      -0.000164   -0.002545   -0.001181   (  0.000002    0.000011    0.000001 )
      -0.000786   -0.001278    0.001008   (  0.000002    0.000009    0.000001 )
   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:
      -0.001065    0.001353   -0.001254   (  0.000002    0.000012    0.000001 )
      -0.000164   -0.002545   -0.001181   (  0.000002    0.000011    0.000001 )
      -0.000786   -0.001278    0.001008   (  0.000002    0.000009    0.000001 )
   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 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.96(2)  13.09(3)        
      90.29(19) 106.06(17) 89.69(17) 
      V = 1961(7) 
    unit cell:
      19.58(3)   7.97(5) 13.082(7)       
      90.0     106.16(8) 90.0      
      V = 1961(13) 
   No constraint
   UB - matrix:
      -0.001065    0.001353   -0.001254   (  0.000002    0.000012    0.000001 )
      -0.000164   -0.002545   -0.001181   (  0.000002    0.000011    0.000001 )
      -0.000786   -0.001278    0.001008   (  0.000002    0.000009    0.000001 )
   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:
      -0.001065    0.001353   -0.001254   (  0.000002    0.000012    0.000001 )
      -0.000164   -0.002545   -0.001181   (  0.000002    0.000011    0.000001 )
      -0.000786   -0.001278    0.001008   (  0.000002    0.000009    0.000001 )
   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 79 obs out of 79 (total:79,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.96(2)  13.09(3)        
      90.29(19) 106.06(17) 89.69(17) 
      V = 1961(7) 
    unit cell:
      19.58(3)   7.97(5) 13.082(7)       
      90.0     106.16(8) 90.0      
      V = 1961(13) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

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

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:55 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: 391 peaks in the peak location table
391 peak locations are merged to 81 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 81 unindexed peaks to the CrysAlis peak table (81 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:56 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...
68 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 1726743356!
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:   1 331(sub) 68(all), mC(39, 2)   19.59    7.96   13.09  90.22 106.10  89.59 pr:    980.69, r:    1961.38
UM TTTSOLUTION  2:   2 423(sub) 62(all), mI(41, 2)    6.55    7.98   18.90  89.62  93.37  90.02 pr:    492.90, r:     985.80
UM TTTSOLUTION  3:   3 296(sub) 62(all), mI(27, 2)   18.92    7.99   19.62  90.34  93.40  89.92 pr:   1481.00, r:    2962.00
Peak table: 500(sub) 68(all)
Best cell:   331 indexed, Niggli mC(39, 2):    19.59     7.96    13.09    90.22   106.10    89.59 prim:    980.69, red:    1961.38
UM TTTSOLUTION  1:   4 331(sub) 68(all), mC(39, 2)   19.59    7.96   13.09  90.22 106.10  89.59 pr:    980.69, r:    1961.38
UM TTTSOLUTION  2:   5 322(sub) 66(all), aP(31, 0)   10.35   13.77   14.57  83.32  76.48  78.22 pr:   1971.16, r:    1971.16
UM TTTSOLUTION  3:   6 348(sub) 64(all), mI(27, 2)   19.63    7.97   18.84  90.46  93.43  90.21 pr:   1471.12, r:    2942.24
UM TTTSOLUTION  4:   7 423(sub) 62(all), mI(41, 2)    6.55    7.98   18.90  89.62  93.37  90.02 pr:    492.90, r:     985.80
UM TTTSOLUTION  5:   8 345(sub) 60(all), aP(44, 0)   10.32   13.77   18.43 102.29  98.39 102.06 pr:   2451.68, r:    2451.68
UM TTTSOLUTION  6:   9 343(sub) 60(all), aP(31, 0)   10.33   17.73   18.43  62.79  81.56  79.29 pr:   2942.68, r:    2942.68
UM TTTSOLUTION  7:  10 338(sub) 60(all), aP(44, 0)   13.81   15.43   18.42 106.73  99.40 107.85 pr:   3439.33, r:    3439.33
Peak table: 500(sub) 68(all)
Best cell:   331 indexed, Niggli mC(39, 2):    19.59     7.96    13.09    90.22   106.10    89.59 prim:    980.69, red:    1961.38
UM TTTSOLUTION  1:  11 387(sub) 68(all), aP(44, 0)   10.99   13.05   15.51 100.38 100.45 110.65 pr:   1974.49, r:    1974.49
UM TTTSOLUTION  2:  12 348(sub) 64(all), mI(27, 2)   19.63    7.97   18.84  90.46  93.43  90.21 pr:   1471.12, r:    2942.24
UM TTTSOLUTION  3:  13 475(sub) 60(all), mI(41, 2)    6.54    7.99   18.85  89.55  93.44  89.86 pr:    491.28, r:     982.56
UM TTTSOLUTION  4:  14 345(sub) 60(all), aP(44, 0)   10.32   13.77   18.43 102.29  98.39 102.06 pr:   2451.68, r:    2451.68
UM TTTSOLUTION  5:  15 343(sub) 60(all), aP(31, 0)   10.33   17.73   18.43  62.79  81.56  79.29 pr:   2942.68, r:    2942.68
UM TTTSOLUTION  6:  16 338(sub) 60(all), aP(44, 0)   13.81   15.43   18.42 106.73  99.40 107.85 pr:   3439.33, r:    3439.33
UM TTTSOLUTION  7:  17 336(sub) 60(all), aP(31, 0)   13.77   17.30   18.44  67.10  77.72  89.40 pr:   3939.18, r:    3939.18
Peak table: 500(sub) 68(all)
Best cell:   387 indexed, Niggli aP(44, 0):    10.99    13.05    15.51   100.38   100.45   110.65 prim:   1974.49, red:    1974.49
UM TTTSOLUTION  1:  18 457(sub) 68(all), aP(31, 0)   10.35   10.39   10.58  81.85  62.25  78.33 pr:    984.50, r:     984.50
UM TTTSOLUTION  2:  19 387(sub) 68(all), aP(44, 0)   10.99   13.05   15.51 100.38 100.45 110.65 pr:   1974.49, r:    1974.49
UM TTTSOLUTION  3:  20 348(sub) 64(all), mI(27, 2)   19.63    7.97   18.84  90.46  93.43  90.21 pr:   1471.12, r:    2942.24
UM TTTSOLUTION  4:  21 475(sub) 60(all), mI(41, 2)    6.54    7.99   18.85  89.55  93.44  89.86 pr:    491.28, r:     982.56
UM TTTSOLUTION  5:  22 345(sub) 60(all), aP(44, 0)   10.32   13.77   18.43 102.29  98.39 102.06 pr:   2451.68, r:    2451.68
UM TTTSOLUTION  6:  23 343(sub) 60(all), aP(31, 0)   10.33   17.73   18.43  62.79  81.56  79.29 pr:   2942.68, r:    2942.68
UM TTTSOLUTION  7:  24 338(sub) 60(all), aP(44, 0)   13.81   15.43   18.42 106.73  99.40 107.85 pr:   3439.33, r:    3439.33
Peak table: 500(sub) 68(all)
Best cell:   457 indexed, Niggli aP(31, 0):    10.35    10.39    10.58    81.85    62.25    78.33 prim:    984.50, red:     984.50
UM TTTSOLUTION  1:  25 457(sub) 68(all), aP(31, 0)   10.35   10.39   10.58  81.85  62.25  78.33 pr:    984.50, r:     984.50
UM TTTSOLUTION  2:  26 387(sub) 68(all), aP(44, 0)   10.99   13.05   15.51 100.38 100.45 110.65 pr:   1974.49, r:    1974.49
UM TTTSOLUTION  3:  27 348(sub) 64(all), mI(27, 2)   19.63    7.97   18.84  90.46  93.43  90.21 pr:   1471.12, r:    2942.24
UM TTTSOLUTION  4:  28 475(sub) 60(all), mI(41, 2)    6.54    7.99   18.85  89.55  93.44  89.86 pr:    491.28, r:     982.56
UM TTTSOLUTION  5:  29 345(sub) 60(all), aP(44, 0)   10.32   13.77   18.43 102.29  98.39 102.06 pr:   2451.68, r:    2451.68
UM TTTSOLUTION  6:  30 343(sub) 60(all), aP(31, 0)   10.33   17.73   18.43  62.79  81.56  79.29 pr:   2942.68, r:    2942.68
UM TTTSOLUTION  7:  31 338(sub) 60(all), aP(44, 0)   13.81   15.43   18.42 106.73  99.40 107.85 pr:   3439.33, r:    3439.33
Peak table: 500(sub) 68(all)
Best cell:   457 indexed, Niggli aP(31, 0):    10.35    10.39    10.58    81.85    62.25    78.33 prim:    984.50, red:     984.50
UM TTTSOLUTION  1:  32 457(sub) 68(all), aP(31, 0)   10.35   10.39   10.58  81.85  62.25  78.33 pr:    984.50, r:     984.50
UM TTTSOLUTION  2:  33 387(sub) 68(all), aP(44, 0)   10.99   13.05   15.51 100.38 100.45 110.65 pr:   1974.49, r:    1974.49
UM TTTSOLUTION  3:  34 348(sub) 64(all), mI(27, 2)   19.63    7.97   18.84  90.46  93.43  90.21 pr:   1471.12, r:    2942.24
UM TTTSOLUTION  4:  35 475(sub) 60(all), mI(41, 2)    6.54    7.99   18.85  89.55  93.44  89.86 pr:    491.28, r:     982.56
UM TTTSOLUTION  5:  36 345(sub) 60(all), aP(44, 0)   10.32   13.77   18.43 102.29  98.39 102.06 pr:   2451.68, r:    2451.68
UM TTTSOLUTION  6:  37 343(sub) 60(all), aP(31, 0)   10.33   17.73   18.43  62.79  81.56  79.29 pr:   2942.68, r:    2942.68
UM TTTSOLUTION  7:  38 338(sub) 60(all), aP(44, 0)   13.81   15.43   18.42 106.73  99.40 107.85 pr:   3439.33, r:    3439.33
Peak table: 500(sub) 68(all)
Best cell:   457 indexed, Niggli aP(31, 0):    10.35    10.39    10.58    81.85    62.25    78.33 prim:    984.50, red:     984.50
UM TTTSOLUTION  1:  39 457(sub) 68(all), aP(31, 0)   10.35   10.39   10.58  81.85  62.25  78.33 pr:    984.50, r:     984.50
UM TTTSOLUTION  2:  40 387(sub) 68(all), aP(44, 0)   10.99   13.05   15.51 100.38 100.45 110.65 pr:   1974.49, r:    1974.49
UM TTTSOLUTION  3:  41 348(sub) 64(all), mI(27, 2)   19.63    7.97   18.84  90.46  93.43  90.21 pr:   1471.12, r:    2942.24
UM TTTSOLUTION  4:  42 475(sub) 60(all), mI(41, 2)    6.54    7.99   18.85  89.55  93.44  89.86 pr:    491.28, r:     982.56
UM TTTSOLUTION  5:  43 345(sub) 60(all), aP(44, 0)   10.32   13.77   18.43 102.29  98.39 102.06 pr:   2451.68, r:    2451.68
UM TTTSOLUTION  6:  44 343(sub) 60(all), aP(31, 0)   10.33   17.73   18.43  62.79  81.56  79.29 pr:   2942.68, r:    2942.68
UM TTTSOLUTION  7:  45 338(sub) 60(all), aP(44, 0)   13.81   15.43   18.42 106.73  99.40 107.85 pr:   3439.33, r:    3439.33
Peak table: 500(sub) 68(all)
Best cell:   457 indexed, Niggli aP(31, 0):    10.35    10.39    10.58    81.85    62.25    78.33 prim:    984.50, red:     984.50
Make subset: 0.00008
Make T-vectors: 0.09918
Make unit cell: 0.12443
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 68 obs out of 68 (total:68,skipped:0) (100.00%)
   UB - matrix:
       0.002482   -0.000024   -0.002141   (  0.000002    0.000012    0.000001 )
       0.000017   -0.002344   -0.000349   (  0.000002    0.000011    0.000001 )
      -0.001241    0.000780   -0.001581   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 )
    unit cell:
      10.35(2)  10.35(3) 10.59(2)       
      82.44(19) 62.8(2)  78.5(2)  
      V = 987(4) 
UB fit with 68 obs out of 68 (total:68,skipped:0) (100.00%)
   UB - matrix:
       0.002464   -0.000046   -0.002128   (  0.000007    0.000008    0.000005 )
       0.000005   -0.002356   -0.000339   (  0.000006    0.000006    0.000004 )
      -0.001252    0.000765   -0.001572   (  0.000004    0.000004    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 )
    unit cell:
      10.35(2)  10.35(3) 10.59(2)       
      82.44(19) 62.8(2)  78.5(2)  
      V = 987(4) 
UB fit with 68 obs out of 68 (total:68,skipped:0) (100.00%)
   UB - matrix:
       0.002464   -0.000046   -0.002128   (  0.000007    0.000008    0.000005 )
       0.000005   -0.002356   -0.000339   (  0.000006    0.000006    0.000004 )
      -0.001252    0.000765   -0.001572   (  0.000004    0.000004    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 )
    unit cell:
      10.35(2)  10.35(3) 10.59(2)       
      82.44(19) 62.8(2)  78.5(2)  
      V = 987(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 68 obs out of 68 (total:68,skipped:0) (100.00%)
   UB - matrix:
       0.002464   -0.000046   -0.002128   (  0.000007    0.000008    0.000005 )
       0.000005   -0.002356   -0.000339   (  0.000006    0.000006    0.000004 )
      -0.001252    0.000765   -0.001572   (  0.000004    0.000004    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 )
    unit cell:
      10.35(2)  10.35(3) 10.59(2)       
      82.44(19) 62.8(2)  78.5(2)  
      V = 987(4) 
   UB - matrix:
       0.002464   -0.000046   -0.002128   (  0.000007    0.000008    0.000005 )
       0.000005   -0.002356   -0.000339   (  0.000006    0.000006    0.000004 )
      -0.001252    0.000765   -0.001572   (  0.000004    0.000004    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 68 obs out of 68 (total:68,skipped:0) (100.00%)
    unit cell:
      10.35(2)  10.35(3) 10.59(2)       
      82.44(19) 62.8(2)  78.5(2)  
      V = 987(4) 
   UB - matrix:
       0.002461   -0.000047   -0.002129   (  0.000006    0.000008    0.000005 )
      -0.000009   -0.002371   -0.000328   (  0.000006    0.000007    0.000004 )
      -0.001254    0.000760   -0.001572   (  0.000005    0.000006    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 81 obs out of 81 (total:81,skipped:0) (100.00%)
    unit cell:
      10.33(2) 10.28(3) 10.59(2)       
      82.5(2)  62.9(2)  78.8(2)  
      V = 981(4) 
   UB - matrix:
       0.002461   -0.000047   -0.002129   (  0.000006    0.000008    0.000005 )
      -0.000009   -0.002371   -0.000328   (  0.000006    0.000007    0.000004 )
      -0.001254    0.000760   -0.001572   (  0.000005    0.000006    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 81 obs out of 81 (total:81,skipped:0) (100.00%)
    unit cell:
      10.33(2) 10.28(3) 10.59(2)       
      82.5(2)  62.9(2)  78.8(2)  
      V = 981(4) 
   UB - matrix:
       0.002461   -0.000047   -0.002129   (  0.000006    0.000008    0.000005 )
      -0.000009   -0.002371   -0.000328   (  0.000006    0.000007    0.000004 )
      -0.001254    0.000760   -0.001572   (  0.000005    0.000006    0.000003 )
   M - matrix:
       0.000008   -0.000001   -0.000003   (  0.000000    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 81 obs out of 81 (total:81,skipped:0) (100.00%)
    unit cell:
      10.33(2) 10.28(3) 10.59(2)       
      82.5(2)  62.9(2)  78.8(2)  
      V = 981(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:56 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:56 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: 396 peaks in the peak location table
396 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 12:55:56 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...
70 peak differences on 55 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 1726743356!
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:   1 379(sub) 70(all), aP(31, 0)   10.37   10.46   10.65  62.34  82.17  78.01 pr:   1000.10, r:    1000.10
UM TTTSOLUTION  2:   2 331(sub) 66(all), mI(25, 2)    6.55   24.14   18.77  89.49  93.24  90.36 pr:   1481.34, r:    2962.69
UM TTTSOLUTION  3:   3 423(sub) 62(all), mI(41, 2)    6.55    8.02   18.87  89.99  93.25  89.80 pr:    495.01, r:     990.03
UM TTTSOLUTION  4:   4 343(sub) 62(all), aP(44, 0)   10.32   10.60   18.38  94.08  98.30  97.33 pr:   1966.46, r:    1966.46
UM TTTSOLUTION  5:   5 319(sub) 56(all), mC(14, 2)    6.55    8.06    9.45  90.07  93.26  89.63 pr:    249.06, r:     498.11
Peak table: 500(sub) 70(all)
Best cell:   379 indexed, Niggli aP(31, 0):    10.37    10.46    10.65    62.34    82.17    78.01 prim:   1000.10, red:    1000.10
UM TTTSOLUTION  1:   6 380(sub) 70(all), mC(39, 2)   19.60    7.98   19.65  90.14 106.17  89.87 pr:   1477.29, r:    2954.57
UM TTTSOLUTION  2:   7 308(sub) 70(all), aP(44, 0)   10.37   14.50   17.92 102.41 101.39 104.11 pr:   2462.38, r:    2462.38
UM TTTSOLUTION  3:   8 301(sub) 70(all), aP(31, 0)   10.56   15.51   19.65  79.75  75.00  72.83 pr:   2952.78, r:    2952.78
UM TTTSOLUTION  4:   9 316(sub) 70(all), aP(31, 0)   15.45   15.80   21.22  86.17  82.59  73.87 pr:   4933.43, r:    4933.43
UM TTTSOLUTION  5:  10 324(sub) 68(all), mC(29, 2)   14.57   27.26   17.87  90.76 102.73  89.14 pr:   3460.48, r:    6920.96
UM TTTSOLUTION  6:  11 353(sub) 66(all), mI(39, 2)   13.10    8.04   19.69  89.41 106.12  89.84 pr:    995.84, r:    1991.68
UM TTTSOLUTION  7:  12 423(sub) 62(all), mI(41, 2)    6.55    8.02   18.87  89.99  93.25  89.80 pr:    495.01, r:     990.03
Peak table: 500(sub) 70(all)
Best cell:   380 indexed, Niggli mC(39, 2):    19.60     7.98    19.65    90.14   106.17    89.87 prim:   1477.29, red:    2954.57
UM TTTSOLUTION  1:  13 380(sub) 70(all), mC(39, 2)   19.60    7.98   19.65  90.14 106.17  89.87 pr:   1477.29, r:    2954.57
UM TTTSOLUTION  2:  14 308(sub) 70(all), aP(44, 0)   10.37   14.50   17.92 102.41 101.39 104.11 pr:   2462.38, r:    2462.38
UM TTTSOLUTION  3:  15 301(sub) 70(all), aP(31, 0)   10.56   15.51   19.65  79.75  75.00  72.83 pr:   2952.78, r:    2952.78
UM TTTSOLUTION  4:  16 324(sub) 68(all), mC(29, 2)   14.57   27.26   17.87  90.76 102.73  89.14 pr:   3460.48, r:    6920.96
UM TTTSOLUTION  5:  17 353(sub) 66(all), mI(39, 2)   13.10    8.04   19.69  89.41 106.12  89.84 pr:    995.84, r:    1991.68
UM TTTSOLUTION  6:  18 343(sub) 66(all), aP(44, 0)   10.34   10.61   18.41  93.63  98.47  97.52 pr:   1973.83, r:    1973.83
UM TTTSOLUTION  7:  19 423(sub) 62(all), mI(41, 2)    6.55    8.02   18.87  89.99  93.25  89.80 pr:    495.01, r:     990.03
Peak table: 500(sub) 70(all)
Best cell:   380 indexed, Niggli mC(39, 2):    19.60     7.98    19.65    90.14   106.17    89.87 prim:   1477.29, red:    2954.57
UM TTTSOLUTION  1:  20 380(sub) 70(all), mC(39, 2)   19.60    7.98   19.65  90.14 106.17  89.87 pr:   1477.29, r:    2954.57
UM TTTSOLUTION  2:  21 353(sub) 66(all), mI(39, 2)   13.10    8.04   19.69  89.41 106.12  89.84 pr:    995.84, r:    1991.68
UM TTTSOLUTION  3:  22 343(sub) 66(all), aP(44, 0)   10.34   10.61   18.41  93.63  98.47  97.52 pr:   1973.83, r:    1973.83
UM TTTSOLUTION  4:  23 469(sub) 62(all), mI(41, 2)    6.55    8.04   18.87  89.98  93.23  89.78 pr:    495.93, r:     991.86
Peak table: 500(sub) 70(all)
Best cell:   380 indexed, Niggli mC(39, 2):    19.60     7.98    19.65    90.14   106.17    89.87 prim:   1477.29, red:    2954.57
UM TTTSOLUTION  1:  24 380(sub) 70(all), mC(39, 2)   19.60    7.98   19.65  90.14 106.17  89.87 pr:   1477.29, r:    2954.57
UM TTTSOLUTION  2:  25 353(sub) 66(all), mI(39, 2)   13.10    8.04   19.69  89.41 106.12  89.84 pr:    995.84, r:    1991.68
UM TTTSOLUTION  3:  26 343(sub) 66(all), aP(44, 0)   10.34   10.61   18.41  93.63  98.47  97.52 pr:   1973.83, r:    1973.83
UM TTTSOLUTION  4:  27 469(sub) 62(all), mI(41, 2)    6.55    8.04   18.87  89.98  93.23  89.78 pr:    495.93, r:     991.86
Peak table: 500(sub) 70(all)
Best cell:   380 indexed, Niggli mC(39, 2):    19.60     7.98    19.65    90.14   106.17    89.87 prim:   1477.29, red:    2954.57
Make subset: 0.00007
Make T-vectors: 0.08711
Make unit cell: 0.09009
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 68 obs out of 70 (total:70,skipped:0) (97.14%)
   UB - matrix:
      -0.000286    0.002128    0.000836   (  0.000006    0.000008    0.000005 )
       0.002705    0.000337    0.000786   (  0.000006    0.000007    0.000004 )
       0.002061    0.001571   -0.000672   (  0.000005    0.000006    0.000003 )
   M - matrix:
       0.000012    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.031(15) 10.580(18)  19.65(3)        
      105.05(14)  89.87(13)  112.24(17) 
      V = 1484(4) 
UB fit with 68 obs out of 70 (total:70,skipped:0) (97.14%)
   UB - matrix:
      -0.000288    0.002129    0.000836   (  0.000009    0.000005    0.000001 )
       0.002685    0.000344    0.000786   (  0.000007    0.000004    0.000001 )
       0.002059    0.001573   -0.000672   (  0.000005    0.000003    0.000000 )
   M - matrix:
       0.000012    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.031(15) 10.580(18)  19.65(3)        
      105.05(14)  89.87(13)  112.24(17) 
      V = 1484(4) 
UB fit with 70 obs out of 70 (total:70,skipped:0) (100.00%)
   UB - matrix:
      -0.000289    0.002127    0.000837   (  0.000010    0.000005    0.000001 )
       0.002685    0.000341    0.000787   (  0.000008    0.000004    0.000001 )
       0.002059    0.001573   -0.000672   (  0.000005    0.000003    0.000000 )
   M - matrix:
       0.000012    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.030(16) 10.585(19)  19.64(3)        
      105.01(15)  89.90(14)  112.21(18) 
      V = 1484(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 68 obs out of 70 (total:70,skipped:0) (97.14%)
   UB - matrix:
      -0.000288    0.002129    0.000836   (  0.000009    0.000005    0.000001 )
       0.002685    0.000344    0.000786   (  0.000007    0.000004    0.000001 )
       0.002059    0.001573   -0.000672   (  0.000005    0.000003    0.000000 )
   M - matrix:
       0.000012    0.000004    0.000000   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.031(15) 10.580(18)  19.65(3)        
      105.05(14)  89.87(13)  112.24(17) 
      V = 1484(4) 
   No constraint
   UB - matrix:
      -0.001064    0.001352   -0.000837   (  0.000003    0.000012    0.000001 )
      -0.000171   -0.002514   -0.000787   (  0.000002    0.000010    0.000001 )
      -0.000786   -0.001273    0.000672   (  0.000001    0.000006    0.000000 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001064    0.001352   -0.000837   (  0.000003    0.000012    0.000001 )
      -0.000171   -0.002514   -0.000787   (  0.000002    0.000010    0.000001 )
      -0.000786   -0.001273    0.000672   (  0.000001    0.000006    0.000000 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 70 obs out of 70 (total:70,skipped:0) (100.00%)
    unit cell:
      19.60(3)    8.030(19) 19.64(4)        
      89.90(17) 106.21(15)  89.92(16) 
      V = 2968(10) 
    unit cell:
      19.57(4)   8.04(7)  19.652(11)       
      90.0     106.19(11) 90.0       
      V = 2968(20) 
   No constraint
   UB - matrix:
      -0.001064    0.001350   -0.000836   (  0.000002    0.000011    0.000001 )
      -0.000165   -0.002538   -0.000787   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.000672   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001064    0.001350   -0.000836   (  0.000002    0.000011    0.000001 )
      -0.000165   -0.002538   -0.000787   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.000672   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.979(19) 19.64(4)        
      90.22(18) 106.07(16)  89.77(17) 
      V = 2948(11) 
    unit cell:
      19.59(3)   7.98(5) 19.639(10)       
      90.0     106.16(8) 90.0       
      V = 2948(18) 
   No constraint
   UB - matrix:
      -0.001064    0.001350   -0.000836   (  0.000002    0.000011    0.000001 )
      -0.000165   -0.002538   -0.000787   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.000672   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001064    0.001350   -0.000836   (  0.000002    0.000011    0.000001 )
      -0.000165   -0.002538   -0.000787   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.000672   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.979(19) 19.64(4)        
      90.22(18) 106.07(16)  89.77(17) 
      V = 2948(11) 
    unit cell:
      19.59(3)   7.98(5) 19.639(10)       
      90.0     106.16(8) 90.0       
      V = 2948(18) 
   No constraint
   UB - matrix:
      -0.001064    0.001350   -0.000836   (  0.000002    0.000011    0.000001 )
      -0.000165   -0.002538   -0.000787   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.000672   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000002   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001064    0.001350   -0.000836   (  0.000002    0.000011    0.000001 )
      -0.000165   -0.002538   -0.000787   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.000672   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000002    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.979(19) 19.64(4)        
      90.22(18) 106.07(16)  89.77(17) 
      V = 2948(11) 
    unit cell:
      19.59(3)   7.98(5) 19.639(10)       
      90.0     106.16(8) 90.0       
      V = 2948(18) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:57 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:57 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: 401 peaks in the peak location table
401 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 12:55:57 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...
70 peak differences on 55 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 1726743357!
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:   1 415(sub) 70(all), mI(39, 2)   13.12    8.03   19.56  89.45 106.29  89.56 pr:    988.43, r:    1976.85
UM TTTSOLUTION  2:   2 363(sub) 70(all), aP(44, 0)   10.89   13.82   15.44 114.75  96.01 104.30 pr:   1987.40, r:    1987.40
UM TTTSOLUTION  3:   3 400(sub) 70(all), aP(31, 0)   10.60   14.52   17.41  88.92  75.07  73.43 pr:   2478.18, r:    2478.18
UM TTTSOLUTION  4:   4 345(sub) 68(all), aP(31, 0)   10.34   15.46   19.55  76.26  79.46  82.54 pr:   2972.09, r:    2972.09
UM TTTSOLUTION  5:   5 315(sub) 68(all), aP(44, 0)   15.44   15.58   20.38 104.05  99.29 105.16 pr:   4457.28, r:    4457.28
UM TTTSOLUTION  6:   6 311(sub) 68(all), aP(31, 0)   15.46   20.40   24.98  67.13  73.32  80.65 pr:   6941.08, r:    6941.08
UM TTTSOLUTION  7:   7 311(sub) 66(all), mC(14, 2)   18.79   24.99   18.87  89.35 116.64  89.70 pr:   3959.86, r:    7919.73
Peak table: 500(sub) 70(all)
Best cell:   415 indexed, Niggli mI(39, 2):    13.12     8.03    19.56    89.45   106.29    89.56 prim:    988.43, red:    1976.85
UM TTTSOLUTION  1:   8 415(sub) 70(all), mI(39, 2)   13.12    8.03   19.56  89.45 106.29  89.56 pr:    988.43, r:    1976.85
UM TTTSOLUTION  2:   9 387(sub) 70(all), mC(29, 2)   14.49   27.27   17.87  90.83 102.23  89.97 pr:   3450.80, r:    6901.60
UM TTTSOLUTION  3:  10 363(sub) 70(all), aP(44, 0)   10.89   13.82   15.44 114.75  96.01 104.30 pr:   1987.40, r:    1987.40
UM TTTSOLUTION  4:  11 400(sub) 70(all), aP(31, 0)   10.60   14.52   17.41  88.92  75.07  73.43 pr:   2478.18, r:    2478.18
UM TTTSOLUTION  5:  12 345(sub) 68(all), aP(31, 0)   10.34   15.46   19.55  76.26  79.46  82.54 pr:   2972.09, r:    2972.09
UM TTTSOLUTION  6:  13 315(sub) 68(all), aP(44, 0)   15.44   15.58   20.38 104.05  99.29 105.16 pr:   4457.28, r:    4457.28
UM TTTSOLUTION  7:  14 311(sub) 68(all), aP(31, 0)   15.46   20.40   24.98  67.13  73.32  80.65 pr:   6941.08, r:    6941.08
Peak table: 500(sub) 70(all)
Best cell:   415 indexed, Niggli mI(39, 2):    13.12     8.03    19.56    89.45   106.29    89.56 prim:    988.43, red:    1976.85
UM TTTSOLUTION  1:  15 415(sub) 70(all), mI(39, 2)   13.12    8.03   19.56  89.45 106.29  89.56 pr:    988.43, r:    1976.85
UM TTTSOLUTION  2:  16 387(sub) 70(all), mC(29, 2)   14.49   27.27   17.87  90.83 102.23  89.97 pr:   3450.80, r:    6901.60
UM TTTSOLUTION  3:  17 407(sub) 70(all), aP(44, 0)   10.93   13.10   15.50 100.29 100.06 110.46 pr:   1976.55, r:    1976.55
UM TTTSOLUTION  4:  18 400(sub) 70(all), aP(31, 0)   10.60   14.52   17.41  88.92  75.07  73.43 pr:   2478.18, r:    2478.18
UM TTTSOLUTION  5:  19 381(sub) 70(all), aP(31, 0)   13.10   15.49   15.72  74.43  76.09  79.84 pr:   2962.76, r:    2962.76
UM TTTSOLUTION  6:  20 399(sub) 64(all), mI(25, 2)    6.55   24.00   18.83  89.67  93.21  90.23 pr:   1477.78, r:    2955.55
UM TTTSOLUTION  7:  21 455(sub) 62(all), mI(41, 2)    6.55    8.06   18.88  90.04  93.21  89.71 pr:    497.25, r:     994.51
Peak table: 500(sub) 70(all)
Best cell:   415 indexed, Niggli mI(39, 2):    13.12     8.03    19.56    89.45   106.29    89.56 prim:    988.43, red:    1976.85
UM TTTSOLUTION  1:  22 415(sub) 70(all), mI(39, 2)   13.12    8.03   19.56  89.45 106.29  89.56 pr:    988.43, r:    1976.85
UM TTTSOLUTION  2:  23 387(sub) 70(all), mC(29, 2)   14.49   27.27   17.87  90.83 102.23  89.97 pr:   3450.80, r:    6901.60
UM TTTSOLUTION  3:  24 407(sub) 70(all), aP(44, 0)   10.93   13.10   15.50 100.29 100.06 110.46 pr:   1976.55, r:    1976.55
UM TTTSOLUTION  4:  25 400(sub) 70(all), aP(31, 0)   10.60   14.52   17.41  88.92  75.07  73.43 pr:   2478.18, r:    2478.18
UM TTTSOLUTION  5:  26 381(sub) 70(all), aP(31, 0)   13.10   15.49   15.72  74.43  76.09  79.84 pr:   2962.76, r:    2962.76
UM TTTSOLUTION  6:  27 399(sub) 64(all), mI(25, 2)    6.55   24.00   18.83  89.67  93.21  90.23 pr:   1477.78, r:    2955.55
UM TTTSOLUTION  7:  28 455(sub) 62(all), mI(41, 2)    6.55    8.06   18.88  90.04  93.21  89.71 pr:    497.25, r:     994.51
Peak table: 500(sub) 70(all)
Best cell:   415 indexed, Niggli mI(39, 2):    13.12     8.03    19.56    89.45   106.29    89.56 prim:    988.43, red:    1976.85
Make subset: 0.00008
Make T-vectors: 0.06480
Make unit cell: 0.09048
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 70 obs out of 70 (total:70,skipped:0) (100.00%)
   UB - matrix:
       0.000319   -0.002135    0.000184   (  0.000002    0.000011    0.000001 )
      -0.002675   -0.000348    0.001004   (  0.000002    0.000011    0.000001 )
      -0.002050   -0.001572   -0.001796   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000012    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:
        8.016(16) 10.90(3)   13.09(2)       
      110.45(19)  90.06(15) 111.4(2)  
      V = 987(3) 
UB fit with 70 obs out of 70 (total:70,skipped:0) (100.00%)
   UB - matrix:
       0.000291   -0.002128    0.000191   (  0.000010    0.000005    0.000003 )
      -0.002689   -0.000340    0.001011   (  0.000008    0.000004    0.000002 )
      -0.002060   -0.001572   -0.001795   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.016(16) 10.90(3)   13.09(2)       
      110.45(19)  90.06(15) 111.4(2)  
      V = 987(3) 
UB fit with 70 obs out of 70 (total:70,skipped:0) (100.00%)
   UB - matrix:
       0.000291   -0.002128    0.000191   (  0.000010    0.000005    0.000003 )
      -0.002689   -0.000340    0.001011   (  0.000008    0.000004    0.000002 )
      -0.002060   -0.001572   -0.001795   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.016(16) 10.90(3)   13.09(2)       
      110.45(19)  90.06(15) 111.4(2)  
      V = 987(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 70 obs out of 70 (total:70,skipped:0) (100.00%)
   UB - matrix:
       0.000291   -0.002128    0.000191   (  0.000010    0.000005    0.000003 )
      -0.002689   -0.000340    0.001011   (  0.000008    0.000004    0.000002 )
      -0.002060   -0.001572   -0.001795   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.016(16) 10.90(3)   13.09(2)       
      110.45(19)  90.06(15) 111.4(2)  
      V = 987(3) 
   No constraint
   UB - matrix:
       0.001255   -0.001355    0.001064   (  0.000001    0.000012    0.000003 )
       0.001180    0.002519    0.000170   (  0.000001    0.000010    0.000002 )
      -0.001009    0.001274    0.000786   (  0.000001    0.000006    0.000001 )
   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:
       0.001255   -0.001355    0.001064   (  0.000001    0.000012    0.000003 )
       0.001180    0.002519    0.000170   (  0.000001    0.000010    0.000002 )
      -0.001009    0.001274    0.000786   (  0.000001    0.000006    0.000001 )
   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 70 obs out of 70 (total:70,skipped:0) (100.00%)
    unit cell:
      13.09(2)    8.016(18) 19.60(3)        
      89.86(16) 106.20(15)  89.94(16) 
      V = 1975(7) 
    unit cell:
      13.096(7)   8.03(7)  19.57(4)       
      90.0      106.20(10) 90.0     
      V = 1975(17) 
   No constraint
   UB - matrix:
       0.001254   -0.001352    0.001065   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000011    0.000002 )
      -0.001008    0.001277    0.000787   (  0.000001    0.000008    0.000002 )
   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:
       0.001254   -0.001352    0.001065   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000011    0.000002 )
      -0.001008    0.001277    0.000787   (  0.000001    0.000008    0.000002 )
   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 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.972(19) 19.58(3)        
      89.73(17) 106.07(16)  90.24(18) 
      V = 1963(7) 
    unit cell:
      13.091(6)   7.97(5) 19.59(3)       
      90.0      106.17(8) 90.0     
      V = 1963(12) 
   No constraint
   UB - matrix:
       0.001254   -0.001352    0.001065   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000011    0.000002 )
      -0.001008    0.001277    0.000787   (  0.000001    0.000008    0.000002 )
   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:
       0.001254   -0.001352    0.001065   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000011    0.000002 )
      -0.001008    0.001277    0.000787   (  0.000001    0.000008    0.000002 )
   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 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.972(19) 19.58(3)        
      89.73(17) 106.07(16)  90.24(18) 
      V = 1963(7) 
    unit cell:
      13.091(6)   7.97(5) 19.59(3)       
      90.0      106.17(8) 90.0     
      V = 1963(12) 
   No constraint
   UB - matrix:
       0.001254   -0.001352    0.001065   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000011    0.000002 )
      -0.001008    0.001277    0.000787   (  0.000001    0.000008    0.000002 )
   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:
       0.001254   -0.001352    0.001065   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000011    0.000002 )
      -0.001008    0.001277    0.000787   (  0.000001    0.000008    0.000002 )
   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 83 obs out of 83 (total:83,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.972(19) 19.58(3)        
      89.73(17) 106.07(16)  90.24(18) 
      V = 1963(7) 
    unit cell:
      13.091(6)   7.97(5) 19.59(3)       
      90.0      106.17(8) 90.0     
      V = 1963(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:57 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:57 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: 406 peaks in the peak location table
406 peak locations are merged to 85 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 85 unindexed peaks to the CrysAlis peak table (85 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:57 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...
72 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 1726743357!
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:   1 443(sub) 72(all), aP(31, 0)   10.34   10.35   10.60  82.60  62.82  78.60 pr:    987.47, r:     987.47
UM TTTSOLUTION  2:   2 366(sub) 72(all), aP(44, 0)   10.34   10.61   22.80  91.25  93.53  97.30 pr:   2474.62, r:    2474.62
UM TTTSOLUTION  3:   3 397(sub) 72(all), aP(31, 0)   10.93   15.51   18.84  73.42  77.64  80.78 pr:   2971.05, r:    2971.05
UM TTTSOLUTION  4:   4 357(sub) 72(all), aP(44, 0)   13.83   15.57   18.35 107.27  99.03 107.51 pr:   3463.94, r:    3463.94
UM TTTSOLUTION  5:   5 347(sub) 72(all), aP(31, 0)   13.81   17.47   18.31  67.12  76.85  88.75 pr:   3955.20, r:    3955.20
UM TTTSOLUTION  6:   6 331(sub) 72(all), aP(31, 0)   14.63   17.85   22.00  76.21  85.54  77.75 pr:   5450.78, r:    5450.78
UM TTTSOLUTION  7:   7 391(sub) 70(all), aP(44, 0)   10.58   14.58   15.35 117.53  91.40 106.66 pr:   1976.08, r:    1976.08
Peak table: 500(sub) 72(all)
Best cell:   443 indexed, Niggli aP(31, 0):    10.34    10.35    10.60    82.60    62.82    78.60 prim:    987.47, red:     987.47
UM TTTSOLUTION  1:   8 401(sub) 70(all), mC(39, 2)   19.55    8.04   13.11  89.79 106.31  89.71 pr:    988.79, r:    1977.58
UM TTTSOLUTION  2:   9 397(sub) 72(all), aP(31, 0)   10.93   15.51   18.84  73.42  77.64  80.78 pr:   2971.05, r:    2971.05
UM TTTSOLUTION  3:  10 357(sub) 72(all), aP(44, 0)   13.83   15.57   18.35 107.27  99.03 107.51 pr:   3463.94, r:    3463.94
UM TTTSOLUTION  4:  11 347(sub) 72(all), aP(31, 0)   13.81   17.47   18.31  67.12  76.85  88.75 pr:   3955.20, r:    3955.20
UM TTTSOLUTION  5:  12 331(sub) 72(all), aP(31, 0)   14.63   17.85   22.00  76.21  85.54  77.75 pr:   5450.78, r:    5450.78
UM TTTSOLUTION  6:  13 366(sub) 72(all), aP(44, 0)   10.34   10.61   22.80  91.25  93.53  97.30 pr:   2474.62, r:    2474.62
UM TTTSOLUTION  7:  14 391(sub) 70(all), aP(44, 0)   10.58   14.58   15.35 117.53  91.40 106.66 pr:   1976.08, r:    1976.08
Peak table: 500(sub) 72(all)
Best cell:   401 indexed, Niggli mC(39, 2):    19.55     8.04    13.11    89.79   106.31    89.71 prim:    988.79, red:    1977.58
UM TTTSOLUTION  1:  15 401(sub) 70(all), mC(39, 2)   19.55    8.04   13.11  89.79 106.31  89.71 pr:    988.79, r:    1977.58
UM TTTSOLUTION  2:  16 397(sub) 72(all), aP(31, 0)   10.93   15.51   18.84  73.42  77.64  80.78 pr:   2971.05, r:    2971.05
UM TTTSOLUTION  3:  17 357(sub) 72(all), aP(44, 0)   13.83   15.57   18.35 107.27  99.03 107.51 pr:   3463.94, r:    3463.94
UM TTTSOLUTION  4:  18 347(sub) 72(all), aP(31, 0)   13.81   17.47   18.31  67.12  76.85  88.75 pr:   3955.20, r:    3955.20
UM TTTSOLUTION  5:  19 331(sub) 72(all), aP(31, 0)   14.63   17.85   22.00  76.21  85.54  77.75 pr:   5450.78, r:    5450.78
UM TTTSOLUTION  6:  20 366(sub) 72(all), aP(44, 0)   10.34   10.61   22.80  91.25  93.53  97.30 pr:   2474.62, r:    2474.62
UM TTTSOLUTION  7:  21 391(sub) 70(all), aP(44, 0)   10.58   14.58   15.35 117.53  91.40 106.66 pr:   1976.08, r:    1976.08
Peak table: 500(sub) 72(all)
Best cell:   401 indexed, Niggli mC(39, 2):    19.55     8.04    13.11    89.79   106.31    89.71 prim:    988.79, red:    1977.58
UM TTTSOLUTION  1:  22 401(sub) 70(all), mC(39, 2)   19.55    8.04   13.11  89.79 106.31  89.71 pr:    988.79, r:    1977.58
UM TTTSOLUTION  2:  23 397(sub) 72(all), aP(31, 0)   10.93   15.51   18.84  73.42  77.64  80.78 pr:   2971.05, r:    2971.05
UM TTTSOLUTION  3:  24 357(sub) 72(all), aP(44, 0)   13.83   15.57   18.35 107.27  99.03 107.51 pr:   3463.94, r:    3463.94
UM TTTSOLUTION  4:  25 347(sub) 72(all), aP(31, 0)   13.81   17.47   18.31  67.12  76.85  88.75 pr:   3955.20, r:    3955.20
UM TTTSOLUTION  5:  26 331(sub) 72(all), aP(31, 0)   14.63   17.85   22.00  76.21  85.54  77.75 pr:   5450.78, r:    5450.78
UM TTTSOLUTION  6:  27 366(sub) 72(all), aP(44, 0)   10.34   10.61   22.80  91.25  93.53  97.30 pr:   2474.62, r:    2474.62
UM TTTSOLUTION  7:  28 391(sub) 70(all), aP(44, 0)   10.58   14.58   15.35 117.53  91.40 106.66 pr:   1976.08, r:    1976.08
Peak table: 500(sub) 72(all)
Best cell:   401 indexed, Niggli mC(39, 2):    19.55     8.04    13.11    89.79   106.31    89.71 prim:    988.79, red:    1977.58
UM TTTSOLUTION  1:  29 401(sub) 70(all), mC(39, 2)   19.55    8.04   13.11  89.79 106.31  89.71 pr:    988.79, r:    1977.58
UM TTTSOLUTION  2:  30 404(sub) 72(all), aP(31, 0)   13.82   14.56   15.34  62.24  64.98  83.31 pr:   2462.78, r:    2462.78
UM TTTSOLUTION  3:  31 397(sub) 72(all), aP(31, 0)   10.93   15.51   18.84  73.42  77.64  80.78 pr:   2971.05, r:    2971.05
UM TTTSOLUTION  4:  32 357(sub) 72(all), aP(44, 0)   13.83   15.57   18.35 107.27  99.03 107.51 pr:   3463.94, r:    3463.94
UM TTTSOLUTION  5:  33 347(sub) 72(all), aP(31, 0)   13.81   17.47   18.31  67.12  76.85  88.75 pr:   3955.20, r:    3955.20
UM TTTSOLUTION  6:  34 331(sub) 72(all), aP(31, 0)   14.63   17.85   22.00  76.21  85.54  77.75 pr:   5450.78, r:    5450.78
UM TTTSOLUTION  7:  35 418(sub) 72(all), aP(31, 0)   10.36   10.93   13.86  75.39  78.69  86.76 pr:   1488.93, r:    1488.93
Peak table: 500(sub) 72(all)
Best cell:   401 indexed, Niggli mC(39, 2):    19.55     8.04    13.11    89.79   106.31    89.71 prim:    988.79, red:    1977.58
Make subset: 0.00008
Make T-vectors: 0.07338
Make unit cell: 0.09569
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
       0.000300    0.002134   -0.001255   (  0.000001    0.000011    0.000002 )
      -0.002680    0.000350   -0.001179   (  0.000001    0.000011    0.000002 )
      -0.002050    0.001576    0.001009   (  0.000001    0.000008    0.000002 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(16) 10.577(19) 13.09(2)        
      74.99(15)  89.89(14)  67.81(18) 
      V = 988(3) 
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
       0.000291    0.002128   -0.001255   (  0.000010    0.000005    0.000001 )
      -0.002688    0.000342   -0.001180   (  0.000008    0.000004    0.000001 )
      -0.002060    0.001574    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(16) 10.577(19) 13.09(2)        
      74.99(15)  89.89(14)  67.81(18) 
      V = 988(3) 
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
       0.000291    0.002128   -0.001255   (  0.000010    0.000005    0.000001 )
      -0.002688    0.000342   -0.001180   (  0.000008    0.000004    0.000001 )
      -0.002060    0.001574    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(16) 10.577(19) 13.09(2)        
      74.99(15)  89.89(14)  67.81(18) 
      V = 988(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 72 obs out of 72 (total:72,skipped:0) (100.00%)
   UB - matrix:
       0.000291    0.002128   -0.001255   (  0.000010    0.000005    0.000001 )
      -0.002688    0.000342   -0.001180   (  0.000008    0.000004    0.000001 )
      -0.002060    0.001574    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(16) 10.577(19) 13.09(2)        
      74.99(15)  89.89(14)  67.81(18) 
      V = 988(3) 
   No constraint
   UB - matrix:
      -0.001064    0.001355   -0.001255   (  0.000002    0.000012    0.000001 )
      -0.000171   -0.002517   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001273    0.001009   (  0.000001    0.000007    0.000001 )
   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:
      -0.001064    0.001355   -0.001255   (  0.000002    0.000012    0.000001 )
      -0.000171   -0.002517   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001273    0.001009   (  0.000001    0.000007    0.000001 )
   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 72 obs out of 72 (total:72,skipped:0) (100.00%)
    unit cell:
      19.59(3)    8.022(19) 13.09(2)        
      89.89(17) 106.20(15)  89.91(16) 
      V = 1976(7) 
    unit cell:
      19.55(4)   8.04(7)  13.090(7)       
      90.0     106.16(10) 90.0      
      V = 1976(17) 
   No constraint
   UB - matrix:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000011    0.000001 )
      -0.000166   -0.002539   -0.001180   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000011    0.000001 )
      -0.000166   -0.002539   -0.001180   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.001008   (  0.000002    0.000008    0.000001 )
   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 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.976(19) 13.09(3)        
      90.21(18) 106.07(16)  89.77(17) 
      V = 1964(7) 
    unit cell:
      19.60(3)   7.97(5) 13.094(6)       
      90.0     106.17(7) 90.0      
      V = 1964(12) 
   No constraint
   UB - matrix:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000011    0.000001 )
      -0.000166   -0.002539   -0.001180   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000011    0.000001 )
      -0.000166   -0.002539   -0.001180   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.001008   (  0.000002    0.000008    0.000001 )
   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 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.976(19) 13.09(3)        
      90.21(18) 106.07(16)  89.77(17) 
      V = 1964(7) 
    unit cell:
      19.60(3)   7.97(5) 13.094(6)       
      90.0     106.17(7) 90.0      
      V = 1964(12) 
   No constraint
   UB - matrix:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000011    0.000001 )
      -0.000166   -0.002539   -0.001180   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000011    0.000001 )
      -0.000166   -0.002539   -0.001180   (  0.000002    0.000011    0.000001 )
      -0.000787   -0.001277    0.001008   (  0.000002    0.000008    0.000001 )
   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 85 obs out of 85 (total:85,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.976(19) 13.09(3)        
      90.21(18) 106.07(16)  89.77(17) 
      V = 1964(7) 
    unit cell:
      19.60(3)   7.97(5) 13.094(6)       
      90.0     106.17(7) 90.0      
      V = 1964(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:58 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:58 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: 412 peaks in the peak location table
412 peak locations are merged to 87 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 87 unindexed peaks to the CrysAlis peak table (87 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:58 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...
74 peak differences on 57 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743358!
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:   1 344(sub) 74(all), mC(39, 2)   19.58    8.06   13.11  90.28 106.29  89.99 pr:    993.00, r:    1986.01
UM TTTSOLUTION  2:   2 421(sub) 74(all), aP(31, 0)   10.35   10.90   13.82  76.07  78.47  86.14 pr:   1481.76, r:    1481.76
UM TTTSOLUTION  3:   3 334(sub) 74(all), aP(31, 0)   10.89   15.33   15.49  75.46  80.38  84.08 pr:   2464.77, r:    2464.77
UM TTTSOLUTION  4:   4 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  5:   5 298(sub) 74(all), aP(44, 0)   13.78   15.55   18.36 107.45  98.86 107.55 pr:   3448.28, r:    3448.28
UM TTTSOLUTION  6:   6 374(sub) 70(all), aP(31, 0)   10.36   13.82   14.57  82.69  76.77  78.52 pr:   1981.69, r:    1981.69
UM TTTSOLUTION  7:   7 402(sub) 68(all), mI(41, 2)    6.55    8.06   18.83  89.93  93.22  89.81 pr:    496.15, r:     992.30
Peak table: 500(sub) 74(all)
Best cell:   344 indexed, Niggli mC(39, 2):    19.58     8.06    13.11    90.28   106.29    89.99 prim:    993.00, red:    1986.01
UM TTTSOLUTION  1:   8 344(sub) 74(all), mC(39, 2)   19.58    8.06   13.11  90.28 106.29  89.99 pr:    993.00, r:    1986.01
UM TTTSOLUTION  2:   9 421(sub) 74(all), aP(31, 0)   10.35   10.90   13.82  76.07  78.47  86.14 pr:   1481.76, r:    1481.76
UM TTTSOLUTION  3:  10 334(sub) 74(all), aP(31, 0)   10.89   15.33   15.49  75.46  80.38  84.08 pr:   2464.77, r:    2464.77
UM TTTSOLUTION  4:  11 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  5:  12 298(sub) 74(all), aP(44, 0)   13.78   15.55   18.36 107.45  98.86 107.55 pr:   3448.28, r:    3448.28
UM TTTSOLUTION  6:  13 374(sub) 70(all), aP(31, 0)   10.36   13.82   14.57  82.69  76.77  78.52 pr:   1981.69, r:    1981.69
UM TTTSOLUTION  7:  14 402(sub) 68(all), mI(41, 2)    6.55    8.06   18.83  89.93  93.22  89.81 pr:    496.15, r:     992.30
Peak table: 500(sub) 74(all)
Best cell:   344 indexed, Niggli mC(39, 2):    19.58     8.06    13.11    90.28   106.29    89.99 prim:    993.00, red:    1986.01
UM TTTSOLUTION  1:  15 344(sub) 74(all), mC(39, 2)   19.58    8.06   13.11  90.28 106.29  89.99 pr:    993.00, r:    1986.01
UM TTTSOLUTION  2:  16 421(sub) 74(all), aP(31, 0)   10.35   10.90   13.82  76.07  78.47  86.14 pr:   1481.76, r:    1481.76
UM TTTSOLUTION  3:  17 334(sub) 74(all), aP(31, 0)   10.89   15.33   15.49  75.46  80.38  84.08 pr:   2464.77, r:    2464.77
UM TTTSOLUTION  4:  18 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  5:  19 374(sub) 70(all), aP(31, 0)   10.36   13.82   14.57  82.69  76.77  78.52 pr:   1981.69, r:    1981.69
UM TTTSOLUTION  6:  20 467(sub) 68(all), mI(41, 2)    6.55    8.02   18.80  89.68  93.24  90.26 pr:    493.06, r:     986.13
Peak table: 500(sub) 74(all)
Best cell:   344 indexed, Niggli mC(39, 2):    19.58     8.06    13.11    90.28   106.29    89.99 prim:    993.00, red:    1986.01
UM TTTSOLUTION  1:  21 344(sub) 74(all), mC(39, 2)   19.58    8.06   13.11  90.28 106.29  89.99 pr:    993.00, r:    1986.01
UM TTTSOLUTION  2:  22 421(sub) 74(all), aP(31, 0)   10.35   10.90   13.82  76.07  78.47  86.14 pr:   1481.76, r:    1481.76
UM TTTSOLUTION  3:  23 334(sub) 74(all), aP(31, 0)   10.89   15.33   15.49  75.46  80.38  84.08 pr:   2464.77, r:    2464.77
UM TTTSOLUTION  4:  24 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  5:  25 374(sub) 70(all), aP(31, 0)   10.36   13.82   14.57  82.69  76.77  78.52 pr:   1981.69, r:    1981.69
UM TTTSOLUTION  6:  26 467(sub) 68(all), mI(41, 2)    6.55    8.02   18.80  89.68  93.24  90.26 pr:    493.06, r:     986.13
Peak table: 500(sub) 74(all)
Best cell:   344 indexed, Niggli mC(39, 2):    19.58     8.06    13.11    90.28   106.29    89.99 prim:    993.00, red:    1986.01
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  27 435(sub) 74(all), mI(39, 2)   13.10    8.00   19.60  89.88 106.24  89.92 pr:    986.08, r:    1972.17
UM TTTSOLUTION  2:  28 421(sub) 74(all), aP(31, 0)   10.35   10.90   13.82  76.07  78.47  86.14 pr:   1481.76, r:    1481.76
UM TTTSOLUTION  3:  29 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  4:  30 383(sub) 72(all), aP(44, 0)   10.40   10.58   22.72  91.69  93.49  97.75 pr:   2471.71, r:    2471.71
UM TTTSOLUTION  5:  31 360(sub) 72(all), aP(31, 0)   10.92   13.10   29.78  84.83  83.91  69.62 pr:   3962.10, r:    3962.10
UM TTTSOLUTION  6:  32 374(sub) 70(all), aP(31, 0)   10.36   13.82   14.57  82.69  76.77  78.52 pr:   1981.69, r:    1981.69
UM TTTSOLUTION  7:  33 467(sub) 68(all), mI(41, 2)    6.55    8.02   18.80  89.68  93.24  90.26 pr:    493.06, r:     986.13
Peak table: 500(sub) 74(all)
Best cell:   435 indexed, Niggli mI(39, 2):    13.10     8.00    19.60    89.88   106.24    89.92 prim:    986.08, red:    1972.17
UM TTTSOLUTION  1:  34 435(sub) 74(all), mI(39, 2)   13.10    8.00   19.60  89.88 106.24  89.92 pr:    986.08, r:    1972.17
UM TTTSOLUTION  2:  35 421(sub) 74(all), aP(31, 0)   10.35   10.90   13.82  76.07  78.47  86.14 pr:   1481.76, r:    1481.76
UM TTTSOLUTION  3:  36 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  4:  37 351(sub) 74(all), aP(31, 0)   10.95   15.37   22.01  70.87  85.37  84.07 pr:   3477.28, r:    3477.28
UM TTTSOLUTION  5:  38 383(sub) 72(all), aP(44, 0)   10.40   10.58   22.72  91.69  93.49  97.75 pr:   2471.71, r:    2471.71
UM TTTSOLUTION  6:  39 360(sub) 72(all), aP(31, 0)   10.92   13.10   29.78  84.83  83.91  69.62 pr:   3962.10, r:    3962.10
UM TTTSOLUTION  7:  40 374(sub) 70(all), aP(31, 0)   10.36   13.82   14.57  82.69  76.77  78.52 pr:   1981.69, r:    1981.69
Peak table: 500(sub) 74(all)
Best cell:   435 indexed, Niggli mI(39, 2):    13.10     8.00    19.60    89.88   106.24    89.92 prim:    986.08, red:    1972.17
UM TTTSOLUTION  1:  41 435(sub) 74(all), mI(39, 2)   13.10    8.00   19.60  89.88 106.24  89.92 pr:    986.08, r:    1972.17
UM TTTSOLUTION  2:  42 421(sub) 74(all), aP(31, 0)   10.35   10.90   13.82  76.07  78.47  86.14 pr:   1481.76, r:    1481.76
UM TTTSOLUTION  3:  43 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  4:  44 351(sub) 74(all), aP(31, 0)   10.95   15.37   22.01  70.87  85.37  84.07 pr:   3477.28, r:    3477.28
UM TTTSOLUTION  5:  45 383(sub) 72(all), aP(44, 0)   10.40   10.58   22.72  91.69  93.49  97.75 pr:   2471.71, r:    2471.71
UM TTTSOLUTION  6:  46 360(sub) 72(all), aP(31, 0)   10.92   13.10   29.78  84.83  83.91  69.62 pr:   3962.10, r:    3962.10
UM TTTSOLUTION  7:  47 478(sub) 70(all), mI(41, 2)    6.55    8.02   18.79  89.57  93.22  90.25 pr:    492.86, r:     985.71
Peak table: 500(sub) 74(all)
Best cell:   435 indexed, Niggli mI(39, 2):    13.10     8.00    19.60    89.88   106.24    89.92 prim:    986.08, red:    1972.17
UM TTTSOLUTION  1:  48 435(sub) 74(all), mI(39, 2)   13.10    8.00   19.60  89.88 106.24  89.92 pr:    986.08, r:    1972.17
UM TTTSOLUTION  2:  49 353(sub) 74(all), aP(31, 0)   10.91   13.11   22.41  83.22  89.28  69.69 pr:   2982.44, r:    2982.44
UM TTTSOLUTION  3:  50 351(sub) 74(all), aP(31, 0)   10.95   15.37   22.01  70.87  85.37  84.07 pr:   3477.28, r:    3477.28
UM TTTSOLUTION  4:  51 393(sub) 72(all), aP(31, 0)   10.34   10.59   20.72  82.41  78.56  62.60 pr:   1972.12, r:    1972.12
UM TTTSOLUTION  5:  52 383(sub) 72(all), aP(44, 0)   10.40   10.58   22.72  91.69  93.49  97.75 pr:   2471.71, r:    2471.71
UM TTTSOLUTION  6:  53 360(sub) 72(all), aP(31, 0)   10.92   13.10   29.78  84.83  83.91  69.62 pr:   3962.10, r:    3962.10
UM TTTSOLUTION  7:  54 478(sub) 70(all), mI(41, 2)    6.55    8.02   18.79  89.57  93.22  90.25 pr:    492.86, r:     985.71
Peak table: 500(sub) 74(all)
Best cell:   435 indexed, Niggli mI(39, 2):    13.10     8.00    19.60    89.88   106.24    89.92 prim:    986.08, red:    1972.17
Make subset: 0.00016
Make T-vectors: 0.13425
Make unit cell: 0.16803
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.000292   -0.002129    0.000190   (  0.000002    0.000011    0.000001 )
      -0.002694   -0.000340    0.001009   (  0.000002    0.000011    0.000001 )
      -0.002064   -0.001571   -0.001794   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000012    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:
        8.019(16) 10.90(3)   13.10(2)       
      110.42(18)  90.09(14) 111.4(2)  
      V = 988(3) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.000291   -0.002128    0.000191   (  0.000009    0.000005    0.000003 )
      -0.002688   -0.000341    0.001010   (  0.000008    0.000004    0.000002 )
      -0.002060   -0.001572   -0.001794   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.019(16) 10.90(3)   13.10(2)       
      110.42(18)  90.09(14) 111.4(2)  
      V = 988(3) 
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.000291   -0.002128    0.000191   (  0.000009    0.000005    0.000003 )
      -0.002688   -0.000341    0.001010   (  0.000008    0.000004    0.000002 )
      -0.002060   -0.001572   -0.001794   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.019(16) 10.90(3)   13.10(2)       
      110.42(18)  90.09(14) 111.4(2)  
      V = 988(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 74 obs out of 74 (total:74,skipped:0) (100.00%)
   UB - matrix:
       0.000291   -0.002128    0.000191   (  0.000009    0.000005    0.000003 )
      -0.002688   -0.000341    0.001010   (  0.000008    0.000004    0.000002 )
      -0.002060   -0.001572   -0.001794   (  0.000005    0.000003    0.000002 )
   M - matrix:
       0.000012    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:
        8.019(16) 10.90(3)   13.10(2)       
      110.42(18)  90.09(14) 111.4(2)  
      V = 988(3) 
   No constraint
   UB - matrix:
       0.001255   -0.001355    0.001064   (  0.000001    0.000011    0.000002 )
       0.001180    0.002518    0.000170   (  0.000001    0.000009    0.000002 )
      -0.001008    0.001274    0.000786   (  0.000001    0.000006    0.000001 )
   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:
       0.001255   -0.001355    0.001064   (  0.000001    0.000011    0.000002 )
       0.001180    0.002518    0.000170   (  0.000001    0.000009    0.000002 )
      -0.001008    0.001274    0.000786   (  0.000001    0.000006    0.000001 )
   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 74 obs out of 74 (total:74,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.019(17) 19.60(3)        
      89.88(15) 106.22(15)  89.91(16) 
      V = 1976(7) 
    unit cell:
      13.100(7)   8.03(6)  19.58(4)       
      90.0      106.21(10) 90.0     
      V = 1976(16) 
   No constraint
   UB - matrix:
       0.001254   -0.001350    0.001064   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000010    0.000002 )
      -0.001008    0.001280    0.000786   (  0.000001    0.000008    0.000002 )
   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:
       0.001254   -0.001350    0.001064   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000010    0.000002 )
      -0.001008    0.001280    0.000786   (  0.000001    0.000008    0.000002 )
   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 87 obs out of 87 (total:87,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.971(19) 19.59(3)        
      89.79(16) 106.09(16)  90.21(18) 
      V = 1964(7) 
    unit cell:
      13.095(6)   7.97(5) 19.60(3)       
      90.0      106.18(7) 90.0     
      V = 1964(12) 
   No constraint
   UB - matrix:
       0.001254   -0.001350    0.001064   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000010    0.000002 )
      -0.001008    0.001280    0.000786   (  0.000001    0.000008    0.000002 )
   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:
       0.001254   -0.001350    0.001064   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000010    0.000002 )
      -0.001008    0.001280    0.000786   (  0.000001    0.000008    0.000002 )
   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 87 obs out of 87 (total:87,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.971(19) 19.59(3)        
      89.79(16) 106.09(16)  90.21(18) 
      V = 1964(7) 
    unit cell:
      13.095(6)   7.97(5) 19.60(3)       
      90.0      106.18(7) 90.0     
      V = 1964(12) 
   No constraint
   UB - matrix:
       0.001254   -0.001350    0.001064   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000010    0.000002 )
      -0.001008    0.001280    0.000786   (  0.000001    0.000008    0.000002 )
   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:
       0.001254   -0.001350    0.001064   (  0.000001    0.000011    0.000002 )
       0.001181    0.002541    0.000165   (  0.000001    0.000010    0.000002 )
      -0.001008    0.001280    0.000786   (  0.000001    0.000008    0.000002 )
   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 87 obs out of 87 (total:87,skipped:0) (100.00%)
    unit cell:
      13.09(3)    7.971(19) 19.59(3)        
      89.79(16) 106.09(16)  90.21(18) 
      V = 1964(7) 
    unit cell:
      13.095(6)   7.97(5) 19.60(3)       
      90.0      106.18(7) 90.0     
      V = 1964(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:58 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:58 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: 425 peaks in the peak location table
425 peak locations are merged to 90 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 90 unindexed peaks to the CrysAlis peak table (90 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:58 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...
78 peak differences on 59 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743358!
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 72(sub) 78(all), aP(31, 0)   10.34   10.38   10.58  62.83  82.59  78.43 pr:    988.73, r:     988.73
UM TTTSOLUTION  2:   2 74(sub) 78(all), aP(31, 0)   10.39   10.58   15.33  88.57  82.20  62.79 pr:   1483.96, r:    1483.96
UM TTTSOLUTION  3:   3 60(sub) 78(all), aP(31, 0)   10.38   13.81   14.54  83.27  76.15  78.40 pr:   1977.22, r:    1977.22
UM TTTSOLUTION  4:   4 66(sub) 78(all), aP(44, 0)   10.39   14.53   17.87 102.25 101.20 103.91 pr:   2470.40, r:    2470.40
UM TTTSOLUTION  5:   5 74(sub) 72(all), mI(41, 2)    6.55    8.03   18.84  89.84  93.24  90.30 pr:    494.65, r:     989.30
Peak table: 78(sub) 78(all)
Best cell:    72 indexed, Niggli aP(31, 0):    10.34    10.38    10.58    62.83    82.59    78.43 prim:    988.73, red:     988.73
UM TTTSOLUTION  1:   6 76(sub) 78(all), mC(39, 2)   19.59    8.03   13.10  89.72 106.25  89.96 pr:    989.66, r:    1979.31
UM TTTSOLUTION  2:   7 74(sub) 78(all), aP(31, 0)   10.39   10.58   15.33  88.57  82.20  62.79 pr:   1483.96, r:    1483.96
UM TTTSOLUTION  3:   8 75(sub) 78(all), aP(44, 0)   10.38   10.90   17.87  91.56 101.18  93.60 pr:   1978.27, r:    1978.27
UM TTTSOLUTION  4:   9 66(sub) 78(all), aP(44, 0)   10.39   14.53   17.87 102.25 101.20 103.91 pr:   2470.40, r:    2470.40
UM TTTSOLUTION  5:  10 74(sub) 72(all), mI(41, 2)    6.55    8.03   18.84  89.84  93.24  90.30 pr:    494.65, r:     989.30
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli mC(39, 2):    19.59     8.03    13.10    89.72   106.25    89.96 prim:    989.66, red:    1979.31
UM TTTSOLUTION  1:  11 76(sub) 78(all), mC(39, 2)   19.59    8.03   13.10  89.72 106.25  89.96 pr:    989.66, r:    1979.31
UM TTTSOLUTION  2:  12 75(sub) 78(all), aP(44, 0)   10.38   10.90   17.87  91.56 101.18  93.60 pr:   1978.27, r:    1978.27
UM TTTSOLUTION  3:  13 75(sub) 78(all), aP(31, 0)   10.59   15.33   15.77  79.00  79.68  88.58 pr:   2471.31, r:    2471.31
UM TTTSOLUTION  4:  14 69(sub) 74(all), mI(25, 2)    6.55   24.03   18.85  89.83  93.26  90.23 pr:   1480.66, r:    2961.32
UM TTTSOLUTION  5:  15 74(sub) 72(all), mI(41, 2)    6.55    8.03   18.84  89.84  93.24  90.30 pr:    494.65, r:     989.30
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli mC(39, 2):    19.59     8.03    13.10    89.72   106.25    89.96 prim:    989.66, red:    1979.31
UM TTTSOLUTION  1:  16 76(sub) 78(all), mC(39, 2)   19.59    8.03   13.10  89.72 106.25  89.96 pr:    989.66, r:    1979.31
UM TTTSOLUTION  2:  17 75(sub) 78(all), aP(44, 0)   10.38   10.90   17.87  91.56 101.18  93.60 pr:   1978.27, r:    1978.27
UM TTTSOLUTION  3:  18 75(sub) 78(all), aP(31, 0)   10.59   15.33   15.77  79.00  79.68  88.58 pr:   2471.31, r:    2471.31
UM TTTSOLUTION  4:  19 72(sub) 78(all), aP(31, 0)   13.10   15.52   15.70  74.26  76.17  80.04 pr:   2963.92, r:    2963.92
UM TTTSOLUTION  5:  20 75(sub) 78(all), aP(31, 0)   15.39   15.52   15.71  74.26  78.82  75.13 pr:   3459.83, r:    3459.83
UM TTTSOLUTION  6:  21 74(sub) 72(all), mI(41, 2)    6.55    8.03   18.84  89.84  93.24  90.30 pr:    494.65, r:     989.30
UM TTTSOLUTION  7:  22 76(sub) 68(all), mC(27, 2)   20.30    8.03   19.65  90.28 112.04  89.79 pr:   1484.49, r:    2968.97
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli mC(39, 2):    19.59     8.03    13.10    89.72   106.25    89.96 prim:    989.66, red:    1979.31
UM TTTSOLUTION  1:  23 76(sub) 78(all), mC(39, 2)   19.59    8.03   13.10  89.72 106.25  89.96 pr:    989.66, r:    1979.31
UM TTTSOLUTION  2:  24 75(sub) 78(all), aP(44, 0)   10.38   10.90   17.87  91.56 101.18  93.60 pr:   1978.27, r:    1978.27
UM TTTSOLUTION  3:  25 75(sub) 78(all), aP(31, 0)   10.59   15.33   15.77  79.00  79.68  88.58 pr:   2471.31, r:    2471.31
UM TTTSOLUTION  4:  26 72(sub) 78(all), aP(31, 0)   13.10   15.52   15.70  74.26  76.17  80.04 pr:   2963.92, r:    2963.92
UM TTTSOLUTION  5:  27 75(sub) 78(all), aP(31, 0)   15.39   15.52   15.71  74.26  78.82  75.13 pr:   3459.83, r:    3459.83
UM TTTSOLUTION  6:  28 74(sub) 72(all), mI(41, 2)    6.55    8.03   18.84  89.84  93.24  90.30 pr:    494.65, r:     989.30
UM TTTSOLUTION  7:  29 76(sub) 68(all), mC(27, 2)   20.30    8.03   19.65  90.28 112.04  89.79 pr:   1484.49, r:    2968.97
Peak table: 78(sub) 78(all)
Best cell:    76 indexed, Niggli mC(39, 2):    19.59     8.03    13.10    89.72   106.25    89.96 prim:    989.66, red:    1979.31
Make subset: 0.00000
Make T-vectors: 0.00355
Make unit cell: 0.07261
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000001    0.000011    0.000002 )
      -0.002680    0.000344   -0.001180   (  0.000001    0.000010    0.000002 )
      -0.002064    0.001572    0.001009   (  0.000001    0.000008    0.000002 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.586(17) 13.100(19)       
      74.88(13)  89.72(13)  67.74(16)  
      V = 990(3) 
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000344   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.586(17) 13.100(19)       
      74.88(13)  89.72(13)  67.74(16)  
      V = 990(3) 
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000344   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.586(17) 13.100(19)       
      74.88(13)  89.72(13)  67.74(16)  
      V = 990(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 78 obs out of 78 (total:78,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000344   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.586(17) 13.100(19)       
      74.88(13)  89.72(13)  67.74(16)  
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001064    0.001357   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.000172   -0.002508   -0.001180   (  0.000002    0.000009    0.000001 )
      -0.000786   -0.001278    0.001009   (  0.000001    0.000006    0.000001 )
   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:
      -0.001064    0.001357   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.000172   -0.002508   -0.001180   (  0.000002    0.000009    0.000001 )
      -0.000786   -0.001278    0.001009   (  0.000001    0.000006    0.000001 )
   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 78 obs out of 78 (total:78,skipped:0) (100.00%)
    unit cell:
      19.59(3)    8.032(17) 13.10(2)        
      89.72(15) 106.25(14)  89.96(14) 
      V = 1979(6) 
    unit cell:
      19.52(4)   8.07(5) 13.078(7)       
      90.0     106.15(9) 90.0      
      V = 1979(14) 
   No constraint
   UB - matrix:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000166   -0.002533   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000166   -0.002533   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
      19.59(3)    7.987(18) 13.10(2)        
      90.10(16) 106.11(15)  89.83(15) 
      V = 1968(7) 
    unit cell:
      19.55(3)   8.01(4) 13.077(6)       
      90.0     106.13(7) 90.0      
      V = 1968(10) 
   No constraint
   UB - matrix:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000166   -0.002533   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000166   -0.002533   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
      19.59(3)    7.987(18) 13.10(2)        
      90.10(16) 106.11(15)  89.83(15) 
      V = 1968(7) 
    unit cell:
      19.55(3)   8.01(4) 13.077(6)       
      90.0     106.13(7) 90.0      
      V = 1968(10) 
   No constraint
   UB - matrix:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000166   -0.002533   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001351   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000166   -0.002533   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
      19.59(3)    7.987(18) 13.10(2)        
      90.10(16) 106.11(15)  89.83(15) 
      V = 1968(7) 
    unit cell:
      19.55(3)   8.01(4) 13.077(6)       
      90.0     106.13(7) 90.0      
      V = 1968(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:59 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:59 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: 433 peaks in the peak location table
433 peak locations are merged to 93 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 93 unindexed peaks to the CrysAlis peak table (93 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:59 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...
80 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 1726743359!
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 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.68 106.26  89.98 pr:    990.49, r:    1980.97
UM TTTSOLUTION  2:   2 69(sub) 80(all), aP(31, 0)   10.38   10.58   20.68  82.59  78.42  62.79 pr:   1978.04, r:    1978.04
UM TTTSOLUTION  3:   3 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.98  75.25  73.33 pr:   2473.12, r:    2473.12
UM TTTSOLUTION  4:   4 71(sub) 80(all), aP(31, 0)   10.59   14.54   20.80  76.21  82.42  73.33 pr:   2971.46, r:    2971.46
UM TTTSOLUTION  5:   5 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.88  93.25  90.27 pr:    494.89, r:     989.77
UM TTTSOLUTION  6:   6 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.83  93.24  90.30 pr:   1483.87, r:    2967.74
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.68   106.26    89.98 prim:    990.49, red:    1980.97
UM TTTSOLUTION  1:   7 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.68 106.26  89.98 pr:    990.49, r:    1980.97
UM TTTSOLUTION  2:   8 69(sub) 80(all), aP(31, 0)   10.38   10.58   20.68  82.59  78.42  62.79 pr:   1978.04, r:    1978.04
UM TTTSOLUTION  3:   9 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.98  75.25  73.33 pr:   2473.12, r:    2473.12
UM TTTSOLUTION  4:  10 71(sub) 80(all), aP(31, 0)   10.59   14.54   20.80  76.21  82.42  73.33 pr:   2971.46, r:    2971.46
UM TTTSOLUTION  5:  11 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.88  93.25  90.27 pr:    494.89, r:     989.77
UM TTTSOLUTION  6:  12 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.83  93.24  90.30 pr:   1483.87, r:    2967.74
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.68   106.26    89.98 prim:    990.49, red:    1980.97
UM TTTSOLUTION  1:  13 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.68 106.26  89.98 pr:    990.49, r:    1980.97
UM TTTSOLUTION  2:  14 69(sub) 80(all), aP(31, 0)   10.38   10.58   20.68  82.59  78.42  62.79 pr:   1978.04, r:    1978.04
UM TTTSOLUTION  3:  15 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.98  75.25  73.33 pr:   2473.12, r:    2473.12
UM TTTSOLUTION  4:  16 71(sub) 80(all), aP(31, 0)   10.59   14.54   20.80  76.21  82.42  73.33 pr:   2971.46, r:    2971.46
UM TTTSOLUTION  5:  17 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.88  93.25  90.27 pr:    494.89, r:     989.77
UM TTTSOLUTION  6:  18 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.83  93.24  90.30 pr:   1483.87, r:    2967.74
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.68   106.26    89.98 prim:    990.49, red:    1980.97
UM TTTSOLUTION  1:  19 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.68 106.26  89.98 pr:    990.49, r:    1980.97
UM TTTSOLUTION  2:  20 77(sub) 80(all), aP(44, 0)   10.60   13.10   15.78 104.18 100.15 105.10 pr:   1981.97, r:    1981.97
UM TTTSOLUTION  3:  21 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.98  75.25  73.33 pr:   2473.12, r:    2473.12
UM TTTSOLUTION  4:  22 71(sub) 80(all), aP(31, 0)   10.59   14.54   20.80  76.21  82.42  73.33 pr:   2971.46, r:    2971.46
UM TTTSOLUTION  5:  23 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.88  93.25  90.27 pr:    494.89, r:     989.77
UM TTTSOLUTION  6:  24 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.83  93.24  90.30 pr:   1483.87, r:    2967.74
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.68   106.26    89.98 prim:    990.49, red:    1980.97
Make subset: 0.00000
Make T-vectors: 0.00309
Make unit cell: 0.05121
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.002678    0.000345   -0.001179   (  0.000002    0.000010    0.000001 )
      -0.002063    0.001573    0.001009   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.587(17) 13.100(19)       
      74.89(13)  89.73(13)  67.73(16)  
      V = 990(3) 
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000292    0.002128   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000344   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.587(17) 13.100(19)       
      74.89(13)  89.73(13)  67.73(16)  
      V = 990(3) 
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000292    0.002128   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000344   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.587(17) 13.100(19)       
      74.89(13)  89.73(13)  67.73(16)  
      V = 990(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000292    0.002128   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000344   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.032(14) 10.587(17) 13.100(19)       
      74.89(13)  89.73(13)  67.73(16)  
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001064    0.001356   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.000172   -0.002508   -0.001180   (  0.000002    0.000009    0.000001 )
      -0.000786   -0.001278    0.001009   (  0.000001    0.000006    0.000001 )
   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:
      -0.001064    0.001356   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.000172   -0.002508   -0.001180   (  0.000002    0.000009    0.000001 )
      -0.000786   -0.001278    0.001009   (  0.000001    0.000006    0.000001 )
   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 80 obs out of 80 (total:80,skipped:0) (100.00%)
    unit cell:
      19.60(3)    8.032(16) 13.10(2)        
      89.73(15) 106.25(14)  89.97(14) 
      V = 1980(6) 
    unit cell:
      19.52(4)   8.07(5) 13.079(7)       
      90.0     106.15(9) 90.0      
      V = 1980(14) 
   No constraint
   UB - matrix:
      -0.001065    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002531   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001278    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001065    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002531   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001278    0.001008   (  0.000002    0.000008    0.000001 )
   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 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.991(17) 13.10(2)        
      90.08(16) 106.12(15)  89.82(15) 
      V = 1969(7) 
    unit cell:
      19.55(3)   8.02(4) 13.076(6)       
      90.0     106.12(7) 90.0      
      V = 1969(10) 
   No constraint
   UB - matrix:
      -0.001065    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002531   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001278    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001065    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002531   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001278    0.001008   (  0.000002    0.000008    0.000001 )
   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 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.991(17) 13.10(2)        
      90.08(16) 106.12(15)  89.82(15) 
      V = 1969(7) 
    unit cell:
      19.55(3)   8.02(4) 13.076(6)       
      90.0     106.12(7) 90.0      
      V = 1969(10) 
   No constraint
   UB - matrix:
      -0.001065    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002531   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001278    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001065    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002531   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001278    0.001008   (  0.000002    0.000008    0.000001 )
   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 93 obs out of 93 (total:93,skipped:0) (100.00%)
    unit cell:
      19.58(3)    7.991(17) 13.10(2)        
      90.08(16) 106.12(15)  89.82(15) 
      V = 1969(7) 
    unit cell:
      19.55(3)   8.02(4) 13.076(6)       
      90.0     106.12(7) 90.0      
      V = 1969(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:55:59 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:55:59 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: 436 peaks in the peak location table
436 peak locations are merged to 94 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 94 unindexed peaks to the CrysAlis peak table (94 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:55:59 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...
80 peak differences on 62 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743359!
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 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.65 106.29  89.95 pr:    989.79, r:    1979.57
UM TTTSOLUTION  2:   2 75(sub) 80(all), aP(31, 0)   10.39   10.58   20.67  82.63  78.41  62.81 pr:   1977.98, r:    1977.98
UM TTTSOLUTION  3:   3 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.97  75.24  73.33 pr:   2472.48, r:    2472.48
UM TTTSOLUTION  4:   4 66(sub) 78(all), aP(31, 0)   10.39   14.55   21.18  73.31  82.48  76.25 pr:   2970.19, r:    2970.19
UM TTTSOLUTION  5:   5 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.86  93.25  90.27 pr:    494.77, r:     989.53
UM TTTSOLUTION  6:   6 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.81  93.24  90.30 pr:   1483.49, r:    2966.98
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.65   106.29    89.95 prim:    989.79, red:    1979.57
UM TTTSOLUTION  1:   7 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.65 106.29  89.95 pr:    989.79, r:    1979.57
UM TTTSOLUTION  2:   8 75(sub) 80(all), aP(31, 0)   10.39   10.58   20.67  82.63  78.41  62.81 pr:   1977.98, r:    1977.98
UM TTTSOLUTION  3:   9 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.97  75.24  73.33 pr:   2472.48, r:    2472.48
UM TTTSOLUTION  4:  10 66(sub) 78(all), aP(31, 0)   10.39   14.55   21.18  73.31  82.48  76.25 pr:   2970.19, r:    2970.19
UM TTTSOLUTION  5:  11 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.86  93.25  90.27 pr:    494.77, r:     989.53
UM TTTSOLUTION  6:  12 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.81  93.24  90.30 pr:   1483.49, r:    2966.98
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.65   106.29    89.95 prim:    989.79, red:    1979.57
UM TTTSOLUTION  1:  13 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.65 106.29  89.95 pr:    989.79, r:    1979.57
UM TTTSOLUTION  2:  14 75(sub) 80(all), aP(31, 0)   10.39   10.58   20.67  82.63  78.41  62.81 pr:   1977.98, r:    1977.98
UM TTTSOLUTION  3:  15 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.97  75.24  73.33 pr:   2472.48, r:    2472.48
UM TTTSOLUTION  4:  16 66(sub) 78(all), aP(31, 0)   10.39   14.55   21.18  73.31  82.48  76.25 pr:   2970.19, r:    2970.19
UM TTTSOLUTION  5:  17 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.86  93.25  90.27 pr:    494.77, r:     989.53
UM TTTSOLUTION  6:  18 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.81  93.24  90.30 pr:   1483.49, r:    2966.98
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.65   106.29    89.95 prim:    989.79, red:    1979.57
UM TTTSOLUTION  1:  19 71(sub) 80(all), mC(39, 2)   19.59    8.04   13.10  89.65 106.29  89.95 pr:    989.79, r:    1979.57
UM TTTSOLUTION  2:  20 75(sub) 80(all), aP(31, 0)   10.39   10.58   20.67  82.63  78.41  62.81 pr:   1977.98, r:    1977.98
UM TTTSOLUTION  3:  21 75(sub) 80(all), aP(31, 0)   10.59   14.53   17.38  88.97  75.24  73.33 pr:   2472.48, r:    2472.48
UM TTTSOLUTION  4:  22 66(sub) 78(all), aP(31, 0)   10.39   14.55   21.18  73.31  82.48  76.25 pr:   2970.19, r:    2970.19
UM TTTSOLUTION  5:  23 78(sub) 76(all), mI(41, 2)    6.55    8.03   18.84  89.86  93.25  90.27 pr:    494.77, r:     989.53
UM TTTSOLUTION  6:  24 75(sub) 74(all), mI(25, 2)    6.55   24.09   18.83  89.81  93.24  90.30 pr:   1483.49, r:    2966.98
Peak table: 80(sub) 80(all)
Best cell:    71 indexed, Niggli mC(39, 2):    19.59     8.04    13.10    89.65   106.29    89.95 prim:    989.79, red:    1979.57
Make subset: 0.00000
Make T-vectors: 0.00315
Make unit cell: 0.05408
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000295    0.002130   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.002677    0.000345   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.031(14) 10.586(17) 13.099(19)       
      74.89(13)  89.73(13)  67.75(16)  
      V = 990(3) 
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000343   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.031(14) 10.586(17) 13.099(19)       
      74.89(13)  89.73(13)  67.75(16)  
      V = 990(3) 
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000343   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.031(14) 10.586(17) 13.099(19)       
      74.89(13)  89.73(13)  67.75(16)  
      V = 990(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 80 obs out of 80 (total:80,skipped:0) (100.00%)
   UB - matrix:
       0.000293    0.002129   -0.001255   (  0.000008    0.000004    0.000001 )
      -0.002680    0.000343   -0.001180   (  0.000007    0.000004    0.000001 )
      -0.002064    0.001572    0.001009   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.031(14) 10.586(17) 13.099(19)       
      74.89(13)  89.73(13)  67.75(16)  
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001064    0.001357   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.000172   -0.002509   -0.001180   (  0.000002    0.000009    0.000001 )
      -0.000786   -0.001278    0.001009   (  0.000001    0.000006    0.000001 )
   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:
      -0.001064    0.001357   -0.001255   (  0.000002    0.000010    0.000001 )
      -0.000172   -0.002509   -0.001180   (  0.000002    0.000009    0.000001 )
      -0.000786   -0.001278    0.001009   (  0.000001    0.000006    0.000001 )
   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 80 obs out of 80 (total:80,skipped:0) (100.00%)
    unit cell:
      19.59(3)    8.031(17) 13.10(2)        
      89.73(15) 106.24(14)  89.96(14) 
      V = 1979(6) 
    unit cell:
      19.52(4)   8.07(5) 13.077(7)       
      90.0     106.14(9) 90.0      
      V = 1979(14) 
   No constraint
   UB - matrix:
      -0.001064    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002532   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002532   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
      19.59(3)    7.988(17) 13.10(2)        
      90.08(16) 106.12(15)  89.83(15) 
      V = 1968(6) 
    unit cell:
      19.55(3)   8.01(4) 13.078(6)       
      90.0     106.13(7) 90.0      
      V = 1968(10) 
   No constraint
   UB - matrix:
      -0.001064    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002532   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002532   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
      19.59(3)    7.988(17) 13.10(2)        
      90.08(16) 106.12(15)  89.83(15) 
      V = 1968(6) 
    unit cell:
      19.55(3)   8.01(4) 13.078(6)       
      90.0     106.13(7) 90.0      
      V = 1968(10) 
   No constraint
   UB - matrix:
      -0.001064    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002532   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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:
      -0.001064    0.001352   -0.001254   (  0.000002    0.000010    0.000001 )
      -0.000167   -0.002532   -0.001180   (  0.000002    0.000010    0.000001 )
      -0.000787   -0.001279    0.001008   (  0.000002    0.000008    0.000001 )
   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 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
      19.59(3)    7.988(17) 13.10(2)        
      90.08(16) 106.12(15)  89.83(15) 
      V = 1968(6) 
    unit cell:
      19.55(3)   8.01(4) 13.078(6)       
      90.0     106.13(7) 90.0      
      V = 1968(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:00 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:00 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: 440 peaks in the peak location table
440 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 12:56:00 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...
84 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 1726743360!
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 80(sub) 84(all), mI(39, 2)   13.09    8.07   19.61  89.79 106.21  90.18 pr:    995.38, r:    1990.76
UM TTTSOLUTION  2:   2 80(sub) 78(all), mI(41, 2)    6.55    8.07   18.86  89.85  93.26  89.82 pr:    497.69, r:     995.38
UM TTTSOLUTION  3:   3 82(sub) 74(all), mC(27, 2)   20.32    8.07   19.64  89.84 112.03  89.90 pr:   1493.04, r:    2986.08
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(39, 2):    13.09     8.07    19.61    89.79   106.21    90.18 prim:    995.38, red:    1990.76
UM TTTSOLUTION  1:   4 80(sub) 84(all), mI(39, 2)   13.09    8.07   19.61  89.79 106.21  90.18 pr:    995.38, r:    1990.76
UM TTTSOLUTION  2:   5 80(sub) 84(all), aP(44, 0)   10.63   13.09   15.79 104.09  99.94 104.97 pr:   1993.35, r:    1993.35
UM TTTSOLUTION  3:   6 80(sub) 78(all), mI(41, 2)    6.55    8.07   18.86  89.85  93.26  89.82 pr:    497.69, r:     995.38
UM TTTSOLUTION  4:   7 82(sub) 74(all), mC(27, 2)   20.32    8.07   19.64  89.84 112.03  89.90 pr:   1493.04, r:    2986.08
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(39, 2):    13.09     8.07    19.61    89.79   106.21    90.18 prim:    995.38, red:    1990.76
UM TTTSOLUTION  1:   8 80(sub) 84(all), mI(39, 2)   13.09    8.07   19.61  89.79 106.21  90.18 pr:    995.38, r:    1990.76
UM TTTSOLUTION  2:   9 80(sub) 84(all), aP(44, 0)   10.63   13.09   15.79 104.09  99.94 104.97 pr:   1993.35, r:    1993.35
UM TTTSOLUTION  3:  10 80(sub) 78(all), mI(41, 2)    6.55    8.07   18.86  89.85  93.26  89.82 pr:    497.69, r:     995.38
UM TTTSOLUTION  4:  11 82(sub) 74(all), mC(27, 2)   20.32    8.07   19.64  89.84 112.03  89.90 pr:   1493.04, r:    2986.08
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(39, 2):    13.09     8.07    19.61    89.79   106.21    90.18 prim:    995.38, red:    1990.76
UM TTTSOLUTION  1:  12 80(sub) 84(all), mI(39, 2)   13.09    8.07   19.61  89.79 106.21  90.18 pr:    995.38, r:    1990.76
UM TTTSOLUTION  2:  13 80(sub) 84(all), aP(44, 0)   10.63   13.09   15.79 104.09  99.94 104.97 pr:   1993.35, r:    1993.35
UM TTTSOLUTION  3:  14 80(sub) 78(all), mI(41, 2)    6.55    8.07   18.86  89.85  93.26  89.82 pr:    497.69, r:     995.38
UM TTTSOLUTION  4:  15 82(sub) 74(all), mC(27, 2)   20.32    8.07   19.64  89.84 112.03  89.90 pr:   1493.04, r:    2986.08
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(39, 2):    13.09     8.07    19.61    89.79   106.21    90.18 prim:    995.38, red:    1990.76
Make subset: 0.00000
Make T-vectors: 0.00393
Make unit cell: 0.07261
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002123    0.000194   (  0.000002    0.000010    0.000001 )
       0.002329    0.000346    0.001007   (  0.000002    0.000010    0.000001 )
       0.000484    0.001574   -0.001796   (  0.000002    0.000008    0.000001 )
   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:
       8.073(19) 10.93(2)  13.09(2)       
      69.53(18)  89.84(17) 68.4(2)  
      V = 995(3) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002123    0.000194   (  0.000011    0.000004    0.000002 )
       0.002329    0.000345    0.001007   (  0.000009    0.000004    0.000002 )
       0.000484    0.001574   -0.001796   (  0.000007    0.000003    0.000001 )
   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:
       8.073(19) 10.93(2)  13.09(2)       
      69.53(18)  89.84(17) 68.4(2)  
      V = 995(3) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002123    0.000194   (  0.000011    0.000004    0.000002 )
       0.002329    0.000345    0.001007   (  0.000009    0.000004    0.000002 )
       0.000484    0.001574   -0.001796   (  0.000007    0.000003    0.000001 )
   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:
       8.073(19) 10.93(2)  13.09(2)       
      69.53(18)  89.84(17) 68.4(2)  
      V = 995(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002123    0.000194   (  0.000011    0.000004    0.000002 )
       0.002329    0.000345    0.001007   (  0.000009    0.000004    0.000002 )
       0.000484    0.001574   -0.001796   (  0.000007    0.000003    0.000001 )
   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:
       8.073(19) 10.93(2)  13.09(2)       
      69.53(18)  89.84(17) 68.4(2)  
      V = 995(3) 
   No constraint
   UB - matrix:
      -0.001256   -0.001338   -0.001061   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002502   -0.000173   (  0.000001    0.000007    0.000002 )
       0.001009    0.001271   -0.000787   (  0.000001    0.000005    0.000001 )
   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:
      -0.001256   -0.001338   -0.001061   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002502   -0.000173   (  0.000001    0.000007    0.000002 )
       0.001009    0.001271   -0.000787   (  0.000001    0.000005    0.000001 )
   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 84 obs out of 84 (total:84,skipped:0) (100.00%)
    unit cell:
      13.09(2)    8.073(14) 19.61(3)        
      89.79(13) 106.20(13)  90.16(13) 
      V = 1991(6) 
    unit cell:
      13.104(7)   8.08(4) 19.57(3)       
      90.0      106.16(8) 90.0     
      V = 1991(10) 
   No constraint
   UB - matrix:
      -0.001254   -0.001345   -0.001063   (  0.000001    0.000009    0.000002 )
      -0.001180    0.002527   -0.000167   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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:
      -0.001254   -0.001345   -0.001063   (  0.000001    0.000009    0.000002 )
      -0.001180    0.002527   -0.000167   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      13.09(2)    8.009(16) 19.59(3)        
      90.09(14) 106.10(14)  89.89(15) 
      V = 1974(6) 
    unit cell:
      13.089(6)   8.02(3) 19.57(3)       
      90.0      106.13(6) 90.0     
      V = 1974(9) 
   No constraint
   UB - matrix:
      -0.001254   -0.001345   -0.001063   (  0.000001    0.000009    0.000002 )
      -0.001180    0.002527   -0.000167   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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:
      -0.001254   -0.001345   -0.001063   (  0.000001    0.000009    0.000002 )
      -0.001180    0.002527   -0.000167   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      13.09(2)    8.009(16) 19.59(3)        
      90.09(14) 106.10(14)  89.89(15) 
      V = 1974(6) 
    unit cell:
      13.089(6)   8.02(3) 19.57(3)       
      90.0      106.13(6) 90.0     
      V = 1974(9) 
   No constraint
   UB - matrix:
      -0.001254   -0.001345   -0.001063   (  0.000001    0.000009    0.000002 )
      -0.001180    0.002527   -0.000167   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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:
      -0.001254   -0.001345   -0.001063   (  0.000001    0.000009    0.000002 )
      -0.001180    0.002527   -0.000167   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      13.09(2)    8.009(16) 19.59(3)        
      90.09(14) 106.10(14)  89.89(15) 
      V = 1974(6) 
    unit cell:
      13.089(6)   8.02(3) 19.57(3)       
      90.0      106.13(6) 90.0     
      V = 1974(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:00 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:00 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: 448 peaks in the peak location table
448 peak locations are merged to 97 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 97 unindexed peaks to the CrysAlis peak table (97 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:00 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...
82 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 1726743360!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 78(sub) 82(all), mI(39, 2)   13.10    8.04   19.60  90.03 106.23  89.77 pr:    990.57, r:    1981.14
UM TTTSOLUTION  2:   2 78(sub) 82(all), mI(25, 2)   13.10   24.12   19.60  90.03 106.23  89.77 pr:   2971.71, r:    5943.43
UM TTTSOLUTION  3:   3 72(sub) 82(all), aP(31, 0)   10.59   15.40   15.76  78.67  79.73  88.80 pr:   2478.27, r:    2478.27
UM TTTSOLUTION  4:   4 78(sub) 82(all), aP(44, 0)   15.39   15.75   17.87 108.99  95.07 101.30 pr:   3962.29, r:    3962.29
UM TTTSOLUTION  5:   5 77(sub) 80(all), aP(44, 0)    6.55   15.53   20.48 104.12  92.90  99.98 pr:   1980.08, r:    1980.08
UM TTTSOLUTION  6:   6 78(sub) 78(all), mI(41, 2)    6.55    8.04   18.85  90.05  93.25  89.77 pr:    495.29, r:     990.57
UM TTTSOLUTION  7:   7 78(sub) 78(all), mI(25, 2)    6.55   24.12   18.85  90.05  93.25  89.77 pr:   1485.86, r:    2971.71
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(39, 2):    13.10     8.04    19.60    90.03   106.23    89.77 prim:    990.57, red:    1981.14
UM TTTSOLUTION  1:   8 78(sub) 82(all), mI(39, 2)   13.10    8.04   19.60  90.03 106.23  89.77 pr:    990.57, r:    1981.14
UM TTTSOLUTION  2:   9 78(sub) 82(all), mI(25, 2)   13.10   24.12   19.60  90.03 106.23  89.77 pr:   2971.71, r:    5943.43
UM TTTSOLUTION  3:  10 72(sub) 82(all), aP(31, 0)   10.59   15.40   15.76  78.67  79.73  88.80 pr:   2478.27, r:    2478.27
UM TTTSOLUTION  4:  11 78(sub) 82(all), aP(44, 0)   15.39   15.75   17.87 108.99  95.07 101.30 pr:   3962.29, r:    3962.29
UM TTTSOLUTION  5:  12 77(sub) 80(all), aP(44, 0)    6.55   15.53   20.48 104.12  92.90  99.98 pr:   1980.08, r:    1980.08
UM TTTSOLUTION  6:  13 78(sub) 78(all), mI(41, 2)    6.55    8.04   18.85  90.05  93.25  89.77 pr:    495.29, r:     990.57
UM TTTSOLUTION  7:  14 78(sub) 78(all), mI(25, 2)    6.55   24.12   18.85  90.05  93.25  89.77 pr:   1485.86, r:    2971.71
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(39, 2):    13.10     8.04    19.60    90.03   106.23    89.77 prim:    990.57, red:    1981.14
UM TTTSOLUTION  1:  15 78(sub) 82(all), mI(39, 2)   13.10    8.04   19.60  90.03 106.23  89.77 pr:    990.57, r:    1981.14
UM TTTSOLUTION  2:  16 78(sub) 82(all), mI(25, 2)   13.10   24.12   19.60  90.03 106.23  89.77 pr:   2971.71, r:    5943.43
UM TTTSOLUTION  3:  17 72(sub) 82(all), aP(31, 0)   10.59   15.40   15.76  78.67  79.73  88.80 pr:   2478.27, r:    2478.27
UM TTTSOLUTION  4:  18 78(sub) 82(all), aP(44, 0)   15.39   15.75   17.87 108.99  95.07 101.30 pr:   3962.29, r:    3962.29
UM TTTSOLUTION  5:  19 77(sub) 80(all), aP(44, 0)    6.55   15.53   20.48 104.12  92.90  99.98 pr:   1980.08, r:    1980.08
UM TTTSOLUTION  6:  20 78(sub) 78(all), mI(41, 2)    6.55    8.04   18.85  90.05  93.25  89.77 pr:    495.29, r:     990.57
UM TTTSOLUTION  7:  21 78(sub) 78(all), mI(25, 2)    6.55   24.12   18.85  90.05  93.25  89.77 pr:   1485.86, r:    2971.71
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(39, 2):    13.10     8.04    19.60    90.03   106.23    89.77 prim:    990.57, red:    1981.14
UM TTTSOLUTION  1:  22 78(sub) 82(all), mI(39, 2)   13.10    8.04   19.60  90.03 106.23  89.77 pr:    990.57, r:    1981.14
UM TTTSOLUTION  2:  23 78(sub) 82(all), mI(25, 2)   13.10   24.12   19.60  90.03 106.23  89.77 pr:   2971.71, r:    5943.43
UM TTTSOLUTION  3:  24 72(sub) 82(all), aP(31, 0)   10.59   15.40   15.76  78.67  79.73  88.80 pr:   2478.27, r:    2478.27
UM TTTSOLUTION  4:  25 78(sub) 82(all), aP(44, 0)   15.39   15.75   17.87 108.99  95.07 101.30 pr:   3962.29, r:    3962.29
UM TTTSOLUTION  5:  26 77(sub) 80(all), aP(44, 0)    6.55   15.53   20.48 104.12  92.90  99.98 pr:   1980.08, r:    1980.08
UM TTTSOLUTION  6:  27 78(sub) 78(all), mI(41, 2)    6.55    8.04   18.85  90.05  93.25  89.77 pr:    495.29, r:     990.57
UM TTTSOLUTION  7:  28 78(sub) 78(all), mI(25, 2)    6.55   24.12   18.85  90.05  93.25  89.77 pr:   1485.86, r:    2971.71
Peak table: 82(sub) 82(all)
Best cell:    78 indexed, Niggli mI(39, 2):    13.10     8.04    19.60    90.03   106.23    89.77 prim:    990.57, red:    1981.14
Make subset: 0.00001
Make T-vectors: 0.00494
Make unit cell: 0.07361
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.000288   -0.002127    0.000192   (  0.000001    0.000009    0.000002 )
      -0.002681   -0.000344    0.001008   (  0.000001    0.000009    0.000002 )
      -0.002063   -0.001573   -0.001795   (  0.000001    0.000007    0.000001 )
   M - matrix:
       0.000012    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:
        8.040(13) 10.91(2)   13.095(18)       
      110.35(16)  90.21(12) 111.52(17)  
      V = 991(3) 
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.000288   -0.002126    0.000192   (  0.000008    0.000004    0.000002 )
      -0.002681   -0.000343    0.001008   (  0.000006    0.000003    0.000002 )
      -0.002062   -0.001573   -0.001795   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012    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:
        8.040(13) 10.91(2)   13.095(18)       
      110.35(16)  90.21(12) 111.52(17)  
      V = 991(3) 
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
       0.000288   -0.002126    0.000192   (  0.000008    0.000004    0.000002 )
      -0.002681   -0.000343    0.001008   (  0.000006    0.000003    0.000002 )
      -0.002062   -0.001573   -0.001795   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012    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:
        8.040(13) 10.91(2)   13.095(18)       
      110.35(16)  90.21(12) 111.52(17)  
      V = 991(3) 
UM TTT INFO: Smaller volume found! Before: 990.81 after: 495.40
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
      -0.002510   -0.002414   -0.002126   (  0.000008    0.000004    0.000002 )
      -0.002359    0.002337   -0.000343   (  0.000006    0.000003    0.000002 )
       0.002018    0.000489   -0.001573   (  0.000005    0.000003    0.000001 )
   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:
        6.547(12)   8.040(18) 10.591(16)       
      112.27(17)  104.90(15)  90.21(16)  
      V = 495(2) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  22 82(sub) 82(all), mI(41, 2)    6.55    8.04   18.85  90.03  93.26  89.79 pr:    495.40, r:     990.81
Primitive unit cell refinement
UB fit with 82 obs out of 82 (total:82,skipped:0) (100.00%)
   UB - matrix:
      -0.002510   -0.002414   -0.002126   (  0.000008    0.000004    0.000002 )
      -0.002359    0.002337   -0.000343   (  0.000006    0.000003    0.000002 )
       0.002018    0.000489   -0.001573   (  0.000005    0.000003    0.000001 )
   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:
        6.547(12)   8.040(18) 10.591(16)       
      112.27(17)  104.90(15)  90.21(16)  
      V = 495(2) 
   No constraint
   UB - matrix:
      -0.001447    0.001355    0.001064   (  0.000002    0.000008    0.000002 )
      -0.002188   -0.002508    0.000172   (  0.000002    0.000008    0.000002 )
       0.002804   -0.001275    0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001447    0.001355    0.001064   (  0.000002    0.000008    0.000002 )
      -0.002188   -0.002508    0.000172   (  0.000002    0.000008    0.000002 )
       0.002804   -0.001275    0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 78 obs out of 82 (total:82,skipped:0) (95.12%)
    unit cell:
       6.548(10)  8.037(14) 18.84(3)        
      90.12(13)  93.26(12)  89.76(13) 
      V = 990(3) 
    unit cell:
       6.543(3)  8.05(4) 18.82(3)       
      90.0      93.35(6) 90.0     
      V = 990(6) 
   No constraint
   UB - matrix:
      -0.001445    0.001349    0.001064   (  0.000003    0.000009    0.000002 )
      -0.002193   -0.002531    0.000167   (  0.000003    0.000009    0.000002 )
       0.002802   -0.001277    0.000787   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001445    0.001349    0.001064   (  0.000003    0.000009    0.000002 )
      -0.002193   -0.002531    0.000167   (  0.000003    0.000009    0.000002 )
       0.002802   -0.001277    0.000787   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.547(11)  7.996(16) 18.85(3)        
      90.10(15)  93.38(13)  90.10(15) 
      V = 985(3) 
    unit cell:
       6.543(3)  8.01(3) 18.83(2)       
      90.0      93.37(7) 90.0     
      V = 985(4) 
   No constraint
   UB - matrix:
      -0.001445    0.001349    0.001064   (  0.000003    0.000009    0.000002 )
      -0.002193   -0.002531    0.000167   (  0.000003    0.000009    0.000002 )
       0.002802   -0.001277    0.000787   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001445    0.001349    0.001064   (  0.000003    0.000009    0.000002 )
      -0.002193   -0.002531    0.000167   (  0.000003    0.000009    0.000002 )
       0.002802   -0.001277    0.000787   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.547(11)  7.996(16) 18.85(3)        
      90.10(15)  93.38(13)  90.10(15) 
      V = 985(3) 
    unit cell:
       6.543(3)  8.01(3) 18.83(2)       
      90.0      93.37(7) 90.0     
      V = 985(4) 
   No constraint
   UB - matrix:
      -0.001445    0.001349    0.001064   (  0.000003    0.000009    0.000002 )
      -0.002193   -0.002531    0.000167   (  0.000003    0.000009    0.000002 )
       0.002802   -0.001277    0.000787   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001445    0.001349    0.001064   (  0.000003    0.000009    0.000002 )
      -0.002193   -0.002531    0.000167   (  0.000003    0.000009    0.000002 )
       0.002802   -0.001277    0.000787   (  0.000002    0.000007    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 97 obs out of 97 (total:97,skipped:0) (100.00%)
    unit cell:
       6.547(11)  7.996(16) 18.85(3)        
      90.10(15)  93.38(13)  90.10(15) 
      V = 985(3) 
    unit cell:
       6.543(3)  8.01(3) 18.83(2)       
      90.0      93.37(7) 90.0     
      V = 985(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:01 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:01 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: 460 peaks in the peak location table
460 peak locations are merged to 101 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 101 unindexed peaks to the CrysAlis peak table (101 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:01 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...
88 peak differences on 66 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743361!
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 82(sub) 88(all), mI(39, 2)   13.10    8.08   19.63  89.65 106.31  90.39 pr:    997.39, r:    1994.78
UM TTTSOLUTION  2:   2 81(sub) 88(all), aP(31, 0)   10.42   10.93   13.82  75.61  78.36  86.05 pr:   1493.03, r:    1493.03
UM TTTSOLUTION  3:   3 78(sub) 88(all), aP(44, 0)   10.91   13.81   15.40 114.87  95.95 104.32 pr:   1982.36, r:    1982.36
UM TTTSOLUTION  4:   4 71(sub) 86(all), aP(44, 0)   10.91   13.81   17.37  90.69 102.00 104.38 pr:   2475.18, r:    2475.18
UM TTTSOLUTION  5:   5 82(sub) 82(all), mI(41, 2)    6.55    8.06   18.87  89.85  93.16  89.60 pr:    497.61, r:     995.23
Peak table: 88(sub) 88(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.08    19.63    89.65   106.31    90.39 prim:    997.39, red:    1994.78
UM TTTSOLUTION  1:   6 82(sub) 88(all), mI(39, 2)   13.10    8.08   19.63  89.65 106.31  90.39 pr:    997.39, r:    1994.78
UM TTTSOLUTION  2:   7 81(sub) 88(all), aP(31, 0)   10.42   10.93   13.82  75.61  78.36  86.05 pr:   1493.03, r:    1493.03
UM TTTSOLUTION  3:   8 78(sub) 88(all), aP(44, 0)   10.91   13.81   15.40 114.87  95.95 104.32 pr:   1982.36, r:    1982.36
UM TTTSOLUTION  4:   9 71(sub) 86(all), aP(44, 0)   10.91   13.81   17.37  90.69 102.00 104.38 pr:   2475.18, r:    2475.18
UM TTTSOLUTION  5:  10 82(sub) 82(all), mI(41, 2)    6.55    8.06   18.87  89.85  93.16  89.60 pr:    497.61, r:     995.23
Peak table: 88(sub) 88(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.08    19.63    89.65   106.31    90.39 prim:    997.39, red:    1994.78
UM TTTSOLUTION  1:  11 82(sub) 88(all), mI(39, 2)   13.10    8.08   19.63  89.65 106.31  90.39 pr:    997.39, r:    1994.78
UM TTTSOLUTION  2:  12 82(sub) 86(all), aP(31, 0)   10.59   14.56   17.42  89.29  75.36  73.32 pr:   2484.48, r:    2484.48
UM TTTSOLUTION  3:  13 79(sub) 86(all), aP(31, 0)   10.39   15.34   19.61  76.24  79.77  82.32 pr:   2974.98, r:    2974.98
UM TTTSOLUTION  4:  14 82(sub) 82(all), mI(41, 2)    6.55    8.06   18.87  89.85  93.16  89.60 pr:    497.61, r:     995.23
UM TTTSOLUTION  5:  15 74(sub) 80(all), mP(35, 1)   13.10    8.06   18.85  90.02  93.24  90.28 pr:   1987.44, r:    1987.44
UM TTTSOLUTION  6:  16 74(sub) 78(all), mC(27, 2)   20.30    8.06   19.65  90.28 112.03  89.93 pr:   1490.58, r:    2981.16
Peak table: 88(sub) 88(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.08    19.63    89.65   106.31    90.39 prim:    997.39, red:    1994.78
UM TTTSOLUTION  1:  17 82(sub) 88(all), mI(39, 2)   13.10    8.08   19.63  89.65 106.31  90.39 pr:    997.39, r:    1994.78
UM TTTSOLUTION  2:  18 82(sub) 86(all), aP(31, 0)   10.59   14.56   17.42  89.29  75.36  73.32 pr:   2484.48, r:    2484.48
UM TTTSOLUTION  3:  19 79(sub) 86(all), aP(31, 0)   10.39   15.34   19.61  76.24  79.77  82.32 pr:   2974.98, r:    2974.98
UM TTTSOLUTION  4:  20 82(sub) 82(all), mI(41, 2)    6.55    8.06   18.87  89.85  93.16  89.60 pr:    497.61, r:     995.23
UM TTTSOLUTION  5:  21 74(sub) 80(all), mP(35, 1)   13.10    8.06   18.85  90.02  93.24  90.28 pr:   1987.44, r:    1987.44
UM TTTSOLUTION  6:  22 74(sub) 78(all), mC(27, 2)   20.30    8.06   19.65  90.28 112.03  89.93 pr:   1490.58, r:    2981.16
Peak table: 88(sub) 88(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.08    19.63    89.65   106.31    90.39 prim:    997.39, red:    1994.78
Make subset: 0.00000
Make T-vectors: 0.00356
Make unit cell: 0.05090
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 88 obs out of 88 (total:88,skipped:0) (100.00%)
   UB - matrix:
      -0.002402    0.002123    0.000194   (  0.000003    0.000009    0.000002 )
       0.002320    0.000349    0.001004   (  0.000003    0.000009    0.000002 )
       0.000494    0.001571   -0.001794   (  0.000002    0.000007    0.000001 )
   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:
       8.12(2) 10.93(3)  13.10(3)       
      69.5(2)  89.66(19) 68.5(2)  
      V = 1003(4) 
UB fit with 88 obs out of 88 (total:88,skipped:0) (100.00%)
   UB - matrix:
      -0.002384    0.002118    0.000198   (  0.000013    0.000005    0.000003 )
       0.002311    0.000351    0.001003   (  0.000011    0.000004    0.000002 )
       0.000487    0.001573   -0.001795   (  0.000007    0.000003    0.000001 )
   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:
       8.12(2) 10.93(3)  13.10(3)       
      69.5(2)  89.66(19) 68.5(2)  
      V = 1003(4) 
UB fit with 88 obs out of 88 (total:88,skipped:0) (100.00%)
   UB - matrix:
      -0.002384    0.002118    0.000198   (  0.000013    0.000005    0.000003 )
       0.002311    0.000351    0.001003   (  0.000011    0.000004    0.000002 )
       0.000487    0.001573   -0.001795   (  0.000007    0.000003    0.000001 )
   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:
       8.12(2) 10.93(3)  13.10(3)       
      69.5(2)  89.66(19) 68.5(2)  
      V = 1003(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 88 obs out of 88 (total:88,skipped:0) (100.00%)
   UB - matrix:
      -0.002384    0.002118    0.000198   (  0.000013    0.000005    0.000003 )
       0.002311    0.000351    0.001003   (  0.000011    0.000004    0.000002 )
       0.000487    0.001573   -0.001795   (  0.000007    0.000003    0.000001 )
   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:
       8.12(2) 10.93(3)  13.10(3)       
      69.5(2)  89.66(19) 68.5(2)  
      V = 1003(4) 
   No constraint
   UB - matrix:
      -0.001256   -0.001325   -0.001059   (  0.000001    0.000011    0.000002 )
      -0.001178    0.002487   -0.000176   (  0.000001    0.000009    0.000002 )
       0.001009    0.001274   -0.000787   (  0.000001    0.000006    0.000001 )
   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:
      -0.001256   -0.001325   -0.001059   (  0.000001    0.000011    0.000002 )
      -0.001178    0.002487   -0.000176   (  0.000001    0.000009    0.000002 )
       0.001009    0.001274   -0.000787   (  0.000001    0.000006    0.000001 )
   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 88 obs out of 88 (total:88,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.117(17) 19.65(3)        
      89.42(15) 106.27(14)  90.34(15) 
      V = 2006(6) 
    unit cell:
      13.136(6)   8.11(5) 19.60(4)       
      90.0      106.15(9) 90.0     
      V = 2006(13) 
   No constraint
   UB - matrix:
      -0.001255   -0.001340   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002521   -0.000168   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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:
      -0.001255   -0.001340   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002521   -0.000168   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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 101 obs out of 101 (total:101,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.028(16) 19.60(3)        
      89.95(14) 106.13(14)  89.95(15) 
      V = 1980(6) 
    unit cell:
      13.107(6)   8.02(3) 19.60(2)       
      90.0      106.15(6) 90.0     
      V = 1980(8) 
   No constraint
   UB - matrix:
      -0.001255   -0.001340   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002521   -0.000168   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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:
      -0.001255   -0.001340   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002521   -0.000168   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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 101 obs out of 101 (total:101,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.028(16) 19.60(3)        
      89.95(14) 106.13(14)  89.95(15) 
      V = 1980(6) 
    unit cell:
      13.107(6)   8.02(3) 19.60(2)       
      90.0      106.15(6) 90.0     
      V = 1980(8) 
   No constraint
   UB - matrix:
      -0.001255   -0.001340   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002521   -0.000168   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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:
      -0.001255   -0.001340   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002521   -0.000168   (  0.000001    0.000009    0.000002 )
       0.001008    0.001275   -0.000787   (  0.000001    0.000007    0.000001 )
   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 101 obs out of 101 (total:101,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.028(16) 19.60(3)        
      89.95(14) 106.13(14)  89.95(15) 
      V = 1980(6) 
    unit cell:
      13.107(6)   8.02(3) 19.60(2)       
      90.0      106.15(6) 90.0     
      V = 1980(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:01 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:01 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: 470 peaks in the peak location table
470 peak locations are merged to 104 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 104 unindexed peaks to the CrysAlis peak table (104 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:01 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...
100 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 1726743361!
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 96(sub) 96(all), mI(39, 2)   13.10    8.07   19.68  89.38 106.25  90.25 pr:    998.77, r:    1997.54
UM TTTSOLUTION  2:   2 91(sub) 100(all), aP(31, 0)   13.83   14.61   15.36  62.80  64.88  83.61 pr:   2486.19, r:    2486.19
UM TTTSOLUTION  3:   3 92(sub) 100(all), aP(31, 0)   13.90   14.62   15.72  69.65  88.74  87.04 pr:   2989.63, r:    2989.63
UM TTTSOLUTION  4:   4 94(sub) 100(all), aP(44, 0)   10.75   13.09   15.71 104.04 100.12 104.80 pr:   2006.32, r:    2006.32
UM TTTSOLUTION  5:   5 96(sub) 94(all), mI(41, 2)    6.55    8.06   18.90  89.62  93.16  89.74 pr:    497.83, r:     995.66
UM TTTSOLUTION  6:   6 96(sub) 94(all), mI(27, 2)   19.64    8.05   18.96  90.63  93.19  90.13 pr:   1496.13, r:    2992.25
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.10     8.07    19.68    89.38   106.25    90.25 prim:    998.77, red:    1997.54
UM TTTSOLUTION  1:   7 96(sub) 96(all), mI(39, 2)   13.10    8.07   19.68  89.38 106.25  90.25 pr:    998.77, r:    1997.54
UM TTTSOLUTION  2:   8 91(sub) 100(all), aP(31, 0)   13.83   14.61   15.36  62.80  64.88  83.61 pr:   2486.19, r:    2486.19
UM TTTSOLUTION  3:   9 92(sub) 100(all), aP(31, 0)   13.90   14.62   15.72  69.65  88.74  87.04 pr:   2989.63, r:    2989.63
UM TTTSOLUTION  4:  10 85(sub) 100(all), aP(44, 0)   14.62   15.71   17.98 108.71  99.49 110.41 pr:   3480.73, r:    3480.73
UM TTTSOLUTION  5:  11 94(sub) 100(all), aP(44, 0)   10.75   13.09   15.71 104.04 100.12 104.80 pr:   2006.32, r:    2006.32
UM TTTSOLUTION  6:  12 96(sub) 94(all), mI(41, 2)    6.55    8.06   18.90  89.62  93.16  89.74 pr:    497.83, r:     995.66
UM TTTSOLUTION  7:  13 96(sub) 94(all), mI(27, 2)   19.64    8.05   18.96  90.63  93.19  90.13 pr:   1496.13, r:    2992.25
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.10     8.07    19.68    89.38   106.25    90.25 prim:    998.77, red:    1997.54
UM TTTSOLUTION  1:  14 96(sub) 96(all), mI(39, 2)   13.10    8.07   19.68  89.38 106.25  90.25 pr:    998.77, r:    1997.54
UM TTTSOLUTION  2:  15 91(sub) 100(all), aP(31, 0)   13.83   14.61   15.36  62.80  64.88  83.61 pr:   2486.19, r:    2486.19
UM TTTSOLUTION  3:  16 92(sub) 100(all), aP(31, 0)   13.90   14.62   15.72  69.65  88.74  87.04 pr:   2989.63, r:    2989.63
UM TTTSOLUTION  4:  17 85(sub) 100(all), aP(44, 0)   14.62   15.71   17.98 108.71  99.49 110.41 pr:   3480.73, r:    3480.73
UM TTTSOLUTION  5:  18 94(sub) 100(all), aP(44, 0)   10.75   13.09   15.71 104.04 100.12 104.80 pr:   2006.32, r:    2006.32
UM TTTSOLUTION  6:  19 96(sub) 94(all), mI(41, 2)    6.55    8.06   18.90  89.62  93.16  89.74 pr:    497.83, r:     995.66
UM TTTSOLUTION  7:  20 96(sub) 94(all), mI(27, 2)   19.64    8.05   18.96  90.63  93.19  90.13 pr:   1496.13, r:    2992.25
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.10     8.07    19.68    89.38   106.25    90.25 prim:    998.77, red:    1997.54
UM TTTSOLUTION  1:  21 96(sub) 96(all), mI(39, 2)   13.10    8.07   19.68  89.38 106.25  90.25 pr:    998.77, r:    1997.54
UM TTTSOLUTION  2:  22 91(sub) 100(all), aP(31, 0)   13.83   14.61   15.36  62.80  64.88  83.61 pr:   2486.19, r:    2486.19
UM TTTSOLUTION  3:  23 92(sub) 100(all), aP(31, 0)   13.90   14.62   15.72  69.65  88.74  87.04 pr:   2989.63, r:    2989.63
UM TTTSOLUTION  4:  24 85(sub) 100(all), aP(44, 0)   14.62   15.71   17.98 108.71  99.49 110.41 pr:   3480.73, r:    3480.73
UM TTTSOLUTION  5:  25 94(sub) 100(all), aP(44, 0)   10.75   13.09   15.71 104.04 100.12 104.80 pr:   2006.32, r:    2006.32
UM TTTSOLUTION  6:  26 96(sub) 94(all), mI(41, 2)    6.55    8.06   18.90  89.62  93.16  89.74 pr:    497.83, r:     995.66
UM TTTSOLUTION  7:  27 96(sub) 94(all), mI(27, 2)   19.64    8.05   18.96  90.63  93.19  90.13 pr:   1496.13, r:    2992.25
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.10     8.07    19.68    89.38   106.25    90.25 prim:    998.77, red:    1997.54
Make subset: 0.00000
Make T-vectors: 0.00627
Make unit cell: 0.08246
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002382    0.002115    0.000199   (  0.000001    0.000009    0.000002 )
       0.002329    0.000347    0.001006   (  0.000001    0.000009    0.000002 )
       0.000500    0.001570   -0.001793   (  0.000001    0.000007    0.000001 )
   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:
       8.057(17) 10.92(2)  13.10(2)       
      69.57(18)  89.76(16) 68.6(2)  
      V = 996(3) 
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002392    0.002120    0.000197   (  0.000011    0.000004    0.000002 )
       0.002334    0.000345    0.001007   (  0.000008    0.000003    0.000002 )
       0.000500    0.001570   -0.001793   (  0.000007    0.000003    0.000001 )
   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:
       8.057(17) 10.92(2)  13.10(2)       
      69.57(18)  89.76(16) 68.6(2)  
      V = 996(3) 
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002392    0.002120    0.000197   (  0.000011    0.000004    0.000002 )
       0.002334    0.000345    0.001007   (  0.000008    0.000003    0.000002 )
       0.000500    0.001570   -0.001793   (  0.000007    0.000003    0.000001 )
   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:
       8.057(17) 10.92(2)  13.10(2)       
      69.57(18)  89.76(16) 68.6(2)  
      V = 996(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002392    0.002120    0.000197   (  0.000011    0.000004    0.000002 )
       0.002334    0.000345    0.001007   (  0.000008    0.000003    0.000002 )
       0.000500    0.001570   -0.001793   (  0.000007    0.000003    0.000001 )
   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:
       8.057(17) 10.92(2)  13.10(2)       
      69.57(18)  89.76(16) 68.6(2)  
      V = 996(3) 
   No constraint
   UB - matrix:
      -0.001256   -0.001333   -0.001060   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002506   -0.000172   (  0.000001    0.000007    0.000002 )
       0.001008    0.001284   -0.000785   (  0.000001    0.000005    0.000001 )
   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:
      -0.001256   -0.001333   -0.001060   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002506   -0.000172   (  0.000001    0.000007    0.000002 )
       0.001008    0.001284   -0.000785   (  0.000001    0.000005    0.000001 )
   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 100 obs out of 100 (total:100,skipped:0) (100.00%)
    unit cell:
      13.096(19)   8.057(13) 19.66(3)        
      89.56(12)  106.26(12)  90.24(12) 
      V = 1991(5) 
    unit cell:
      13.132(6)   8.04(3) 19.63(3)       
      90.0      106.19(8) 90.0     
      V = 1991(9) 
   No constraint
   UB - matrix:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002524   -0.000168   (  0.000001    0.000008    0.000002 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002524   -0.000168   (  0.000001    0.000008    0.000002 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000006    0.000001 )
   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 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.019(15) 19.62(3)        
      89.90(13) 106.14(13)  89.95(14) 
      V = 1979(6) 
    unit cell:
      13.114(6)   8.01(3) 19.62(2)       
      90.0      106.16(6) 90.0     
      V = 1979(8) 
   No constraint
   UB - matrix:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002524   -0.000168   (  0.000001    0.000008    0.000002 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002524   -0.000168   (  0.000001    0.000008    0.000002 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000006    0.000001 )
   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 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.019(15) 19.62(3)        
      89.90(13) 106.14(13)  89.95(14) 
      V = 1979(6) 
    unit cell:
      13.114(6)   8.01(3) 19.62(2)       
      90.0      106.16(6) 90.0     
      V = 1979(8) 
   No constraint
   UB - matrix:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002524   -0.000168   (  0.000001    0.000008    0.000002 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002524   -0.000168   (  0.000001    0.000008    0.000002 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000006    0.000001 )
   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 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.019(15) 19.62(3)        
      89.90(13) 106.14(13)  89.95(14) 
      V = 1979(6) 
    unit cell:
      13.114(6)   8.01(3) 19.62(2)       
      90.0      106.16(6) 90.0     
      V = 1979(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:02 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:02 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: 481 peaks in the peak location table
481 peak locations are merged to 106 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 106 unindexed peaks to the CrysAlis peak table (106 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:02 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...
90 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 1726743362!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 87(sub) 90(all), mC(39, 2)   19.61    8.02   13.10  89.93 106.21  89.96 pr:    988.80, r:    1977.60
UM TTTSOLUTION  2:   2 80(sub) 90(all), aP(31, 0)   10.35   10.91   13.81  75.69  78.44  86.44 pr:   1481.06, r:    1481.06
UM TTTSOLUTION  3:   3 85(sub) 90(all), aP(44, 0)   10.60   13.09   15.75 104.03 100.40 104.96 pr:   1977.78, r:    1977.78
UM TTTSOLUTION  4:   4 86(sub) 84(all), mI(41, 2)    6.55    8.02   18.86  89.93  93.26  90.07 pr:    494.30, r:     988.61
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mC(39, 2):    19.61     8.02    13.10    89.93   106.21    89.96 prim:    988.80, red:    1977.60
UM TTTSOLUTION  1:   5 87(sub) 90(all), mC(39, 2)   19.61    8.02   13.10  89.93 106.21  89.96 pr:    988.80, r:    1977.60
UM TTTSOLUTION  2:   6 80(sub) 90(all), aP(31, 0)   10.35   10.91   13.81  75.69  78.44  86.44 pr:   1481.06, r:    1481.06
UM TTTSOLUTION  3:   7 85(sub) 90(all), aP(44, 0)   10.60   13.09   15.75 104.03 100.40 104.96 pr:   1977.78, r:    1977.78
UM TTTSOLUTION  4:   8 86(sub) 84(all), mI(41, 2)    6.55    8.02   18.86  89.93  93.26  90.07 pr:    494.30, r:     988.61
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mC(39, 2):    19.61     8.02    13.10    89.93   106.21    89.96 prim:    988.80, red:    1977.60
UM TTTSOLUTION  1:   9 87(sub) 90(all), mC(39, 2)   19.61    8.02   13.10  89.93 106.21  89.96 pr:    988.80, r:    1977.60
UM TTTSOLUTION  2:  10 80(sub) 90(all), aP(31, 0)   10.35   10.91   13.81  75.69  78.44  86.44 pr:   1481.06, r:    1481.06
UM TTTSOLUTION  3:  11 85(sub) 90(all), aP(44, 0)   10.60   13.09   15.75 104.03 100.40 104.96 pr:   1977.78, r:    1977.78
UM TTTSOLUTION  4:  12 86(sub) 84(all), mI(41, 2)    6.55    8.02   18.86  89.93  93.26  90.07 pr:    494.30, r:     988.61
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mC(39, 2):    19.61     8.02    13.10    89.93   106.21    89.96 prim:    988.80, red:    1977.60
UM TTTSOLUTION  1:  13 87(sub) 90(all), mC(39, 2)   19.61    8.02   13.10  89.93 106.21  89.96 pr:    988.80, r:    1977.60
UM TTTSOLUTION  2:  14 80(sub) 90(all), aP(31, 0)   10.35   10.91   13.81  75.69  78.44  86.44 pr:   1481.06, r:    1481.06
UM TTTSOLUTION  3:  15 85(sub) 90(all), aP(44, 0)   10.60   13.09   15.75 104.03 100.40 104.96 pr:   1977.78, r:    1977.78
UM TTTSOLUTION  4:  16 86(sub) 84(all), mI(41, 2)    6.55    8.02   18.86  89.93  93.26  90.07 pr:    494.30, r:     988.61
Peak table: 90(sub) 90(all)
Best cell:    87 indexed, Niggli mC(39, 2):    19.61     8.02    13.10    89.93   106.21    89.96 prim:    988.80, red:    1977.60
Make subset: 0.00000
Make T-vectors: 0.00390
Make unit cell: 0.04949
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.000287    0.002127   -0.001255   (  0.000001    0.000009    0.000002 )
      -0.002688    0.000341   -0.001180   (  0.000001    0.000008    0.000002 )
      -0.002062    0.001572    0.001008   (  0.000001    0.000006    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(13) 10.592(16) 13.094(18)       
      75.00(12)  89.94(12)  67.77(14)  
      V = 989(3) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.000286    0.002126   -0.001255   (  0.000007    0.000004    0.000001 )
      -0.002688    0.000340   -0.001180   (  0.000006    0.000003    0.000001 )
      -0.002062    0.001572    0.001008   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(13) 10.592(16) 13.094(18)       
      75.00(12)  89.94(12)  67.77(14)  
      V = 989(3) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.000286    0.002126   -0.001255   (  0.000007    0.000004    0.000001 )
      -0.002688    0.000340   -0.001180   (  0.000006    0.000003    0.000001 )
      -0.002062    0.001572    0.001008   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(13) 10.592(16) 13.094(18)       
      75.00(12)  89.94(12)  67.77(14)  
      V = 989(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
       0.000286    0.002126   -0.001255   (  0.000007    0.000004    0.000001 )
      -0.002688    0.000340   -0.001180   (  0.000006    0.000003    0.000001 )
      -0.002062    0.001572    0.001008   (  0.000005    0.000003    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.022(13) 10.592(16) 13.094(18)       
      75.00(12)  89.94(12)  67.77(14)  
      V = 989(3) 
   No constraint
   UB - matrix:
      -0.001063    0.001349   -0.001255   (  0.000002    0.000009    0.000001 )
      -0.000170   -0.002518   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001276    0.001008   (  0.000002    0.000007    0.000001 )
   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:
      -0.001063    0.001349   -0.001255   (  0.000002    0.000009    0.000001 )
      -0.000170   -0.002518   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001276    0.001008   (  0.000002    0.000007    0.000001 )
   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 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
      19.61(3)    8.022(15) 13.09(2)        
      89.94(14) 106.20(14)  89.98(13) 
      V = 1978(6) 
    unit cell:
      19.58(3)   8.03(4) 13.098(6)       
      90.0     106.19(8) 90.0      
      V = 1978(10) 
   No constraint
   UB - matrix:
      -0.001063    0.001343   -0.001255   (  0.000002    0.000008    0.000001 )
      -0.000168   -0.002527   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001280    0.001007   (  0.000001    0.000007    0.000001 )
   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:
      -0.001063    0.001343   -0.001255   (  0.000002    0.000008    0.000001 )
      -0.000168   -0.002527   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001280    0.001007   (  0.000001    0.000007    0.000001 )
   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 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      19.61(3)    8.008(15) 13.10(2)        
      90.06(14) 106.15(13)  90.01(13) 
      V = 1976(6) 
    unit cell:
      19.61(2)   8.00(3) 13.108(6)       
      90.0     106.17(6) 90.0      
      V = 1976(8) 
   No constraint
   UB - matrix:
      -0.001063    0.001343   -0.001255   (  0.000002    0.000008    0.000001 )
      -0.000168   -0.002527   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001280    0.001007   (  0.000001    0.000007    0.000001 )
   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:
      -0.001063    0.001343   -0.001255   (  0.000002    0.000008    0.000001 )
      -0.000168   -0.002527   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001280    0.001007   (  0.000001    0.000007    0.000001 )
   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 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      19.61(3)    8.008(15) 13.10(2)        
      90.06(14) 106.15(13)  90.01(13) 
      V = 1976(6) 
    unit cell:
      19.61(2)   8.00(3) 13.108(6)       
      90.0     106.17(6) 90.0      
      V = 1976(8) 
   No constraint
   UB - matrix:
      -0.001063    0.001343   -0.001255   (  0.000002    0.000008    0.000001 )
      -0.000168   -0.002527   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001280    0.001007   (  0.000001    0.000007    0.000001 )
   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:
      -0.001063    0.001343   -0.001255   (  0.000002    0.000008    0.000001 )
      -0.000168   -0.002527   -0.001180   (  0.000002    0.000008    0.000001 )
      -0.000786   -0.001280    0.001007   (  0.000001    0.000007    0.000001 )
   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 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      19.61(3)    8.008(15) 13.10(2)        
      90.06(14) 106.15(13)  90.01(13) 
      V = 1976(6) 
    unit cell:
      19.61(2)   8.00(3) 13.108(6)       
      90.0     106.17(6) 90.0      
      V = 1976(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:02 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:02 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: 488 peaks in the peak location table
488 peak locations are merged to 106 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 106 unindexed peaks to the CrysAlis peak table (106 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:02 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...
86 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 1726743362!
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 82(sub) 82(all), mI(41, 2)    6.55    8.01   18.85  89.91  93.23  90.21 pr:    493.67, r:     987.34
UM TTTSOLUTION  2:   2 79(sub) 86(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.39 pr:   1482.25, r:    1482.25
UM TTTSOLUTION  3:   3 66(sub) 86(all), aP(31, 0)   10.36   13.81   14.53  83.33  76.12  78.36 pr:   1972.70, r:    1972.70
UM TTTSOLUTION  4:   4 84(sub) 86(all), aP(31, 0)   10.33   10.36   10.59  62.83  82.62  78.52 pr:    987.74, r:     987.74
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.91    93.23    90.21 prim:    493.67, red:     987.34
UM TTTSOLUTION  1:   5 82(sub) 82(all), mI(41, 2)    6.55    8.01   18.85  89.91  93.23  90.21 pr:    493.67, r:     987.34
UM TTTSOLUTION  2:   6 79(sub) 86(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.39 pr:   1482.25, r:    1482.25
UM TTTSOLUTION  3:   7 66(sub) 86(all), aP(31, 0)   10.36   13.81   14.53  83.33  76.12  78.36 pr:   1972.70, r:    1972.70
UM TTTSOLUTION  4:   8 84(sub) 86(all), aP(31, 0)   10.33   10.36   10.59  62.83  82.62  78.52 pr:    987.74, r:     987.74
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.91    93.23    90.21 prim:    493.67, red:     987.34
UM TTTSOLUTION  1:   9 82(sub) 82(all), mI(41, 2)    6.55    8.01   18.85  89.91  93.23  90.21 pr:    493.67, r:     987.34
UM TTTSOLUTION  2:  10 79(sub) 86(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.39 pr:   1482.25, r:    1482.25
UM TTTSOLUTION  3:  11 66(sub) 86(all), aP(31, 0)   10.36   13.81   14.53  83.33  76.12  78.36 pr:   1972.70, r:    1972.70
UM TTTSOLUTION  4:  12 82(sub) 86(all), mI(39, 2)   13.10    8.01   19.61  89.98 106.24  89.79 pr:    987.34, r:    1974.68
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.91    93.23    90.21 prim:    493.67, red:     987.34
UM TTTSOLUTION  1:  13 82(sub) 82(all), mI(41, 2)    6.55    8.01   18.85  89.91  93.23  90.21 pr:    493.67, r:     987.34
UM TTTSOLUTION  2:  14 79(sub) 86(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.39 pr:   1482.25, r:    1482.25
UM TTTSOLUTION  3:  15 66(sub) 86(all), aP(31, 0)   10.36   13.81   14.53  83.33  76.12  78.36 pr:   1972.70, r:    1972.70
UM TTTSOLUTION  4:  16 82(sub) 86(all), mI(39, 2)   13.10    8.01   19.61  89.98 106.24  89.79 pr:    987.34, r:    1974.68
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.91    93.23    90.21 prim:    493.67, red:     987.34
Make subset: 0.00000
Make T-vectors: 0.00338
Make unit cell: 0.05473
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000008    0.000001 )
      -0.002360   -0.002688    0.000341   (  0.000002    0.000008    0.000001 )
       0.002017   -0.002068    0.001570   (  0.000001    0.000007    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.012(12) 10.591(15)       
      67.78(14) 74.93(12)  89.81(11)  
      V = 494(1) 
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000290    0.002127   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002688    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002068    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.012(12) 10.591(15)       
      67.78(14) 74.93(12)  89.81(11)  
      V = 494(1) 
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000290    0.002127   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002688    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002068    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.012(12) 10.591(15)       
      67.78(14) 74.93(12)  89.81(11)  
      V = 494(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000290    0.002127   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002688    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002068    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.012(12) 10.591(15)       
      67.78(14) 74.93(12)  89.81(11)  
      V = 494(1) 
   No constraint
   UB - matrix:
      -0.001445    0.001358    0.001065   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002518    0.000170   (  0.000002    0.000008    0.000002 )
       0.002802   -0.001282    0.000785   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001445    0.001358    0.001065   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002518    0.000170   (  0.000002    0.000008    0.000002 )
       0.002802   -0.001282    0.000785   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 82 obs out of 86 (total:86,skipped:0) (95.35%)
    unit cell:
       6.549(9)  8.007(14) 18.85(3)        
      90.16(13) 93.24(12)  89.78(13) 
      V = 987(3) 
    unit cell:
       6.548(3)  8.01(3) 18.85(3)       
      90.0      93.30(6) 90.0     
      V = 987(5) 
   No constraint
   UB - matrix:
      -0.001446    0.001345    0.001063   (  0.000003    0.000008    0.000002 )
      -0.002193   -0.002530    0.000167   (  0.000003    0.000008    0.000002 )
       0.002800   -0.001281    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001446    0.001345    0.001063   (  0.000003    0.000008    0.000002 )
      -0.002193   -0.002530    0.000167   (  0.000003    0.000008    0.000002 )
       0.002800   -0.001281    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.549(10)  7.998(15) 18.87(3)        
      90.00(14)  93.34(12)  90.08(14) 
      V = 987(3) 
    unit cell:
       6.552(3)  8.00(3) 18.86(2)       
      90.0      93.33(6) 90.0     
      V = 987(4) 
   No constraint
   UB - matrix:
      -0.001446    0.001345    0.001063   (  0.000003    0.000008    0.000002 )
      -0.002193   -0.002530    0.000167   (  0.000003    0.000008    0.000002 )
       0.002800   -0.001281    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001446    0.001345    0.001063   (  0.000003    0.000008    0.000002 )
      -0.002193   -0.002530    0.000167   (  0.000003    0.000008    0.000002 )
       0.002800   -0.001281    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.549(10)  7.998(15) 18.87(3)        
      90.00(14)  93.34(12)  90.08(14) 
      V = 987(3) 
    unit cell:
       6.552(3)  8.00(3) 18.86(2)       
      90.0      93.33(6) 90.0     
      V = 987(4) 
   No constraint
   UB - matrix:
      -0.001446    0.001345    0.001063   (  0.000003    0.000008    0.000002 )
      -0.002193   -0.002530    0.000167   (  0.000003    0.000008    0.000002 )
       0.002800   -0.001281    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001446    0.001345    0.001063   (  0.000003    0.000008    0.000002 )
      -0.002193   -0.002530    0.000167   (  0.000003    0.000008    0.000002 )
       0.002800   -0.001281    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.549(10)  7.998(15) 18.87(3)        
      90.00(14)  93.34(12)  90.08(14) 
      V = 987(3) 
    unit cell:
       6.552(3)  8.00(3) 18.86(2)       
      90.0      93.33(6) 90.0     
      V = 987(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:02 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:03 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: 491 peaks in the peak location table
491 peak locations are merged to 106 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 106 unindexed peaks to the CrysAlis peak table (106 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:03 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...
84 peak differences on 72 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 1726743363!
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 79(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.19 pr:    493.58, r:     987.16
UM TTTSOLUTION  2:   2 74(sub) 84(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.38 pr:   1482.76, r:    1482.76
UM TTTSOLUTION  3:   3 74(sub) 84(all), aP(44, 0)   10.59   13.10   15.76 104.15 100.28 105.09 pr:   1977.02, r:    1977.02
UM TTTSOLUTION  4:   4 74(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.77 106.23  89.96 pr:    988.56, r:    1977.13
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.19 prim:    493.58, red:     987.16
UM TTTSOLUTION  1:   5 79(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.19 pr:    493.58, r:     987.16
UM TTTSOLUTION  2:   6 74(sub) 84(all), aP(44, 0)   10.59   13.10   15.76 104.15 100.28 105.09 pr:   1977.02, r:    1977.02
UM TTTSOLUTION  3:   7 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:   8 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:   9 74(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.77 106.23  89.96 pr:    988.56, r:    1977.13
UM TTTSOLUTION  6:  10 77(sub) 80(all), mI(25, 2)    6.55   24.05   18.85  89.93  93.25  90.19 pr:   1482.53, r:    2965.05
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.19 prim:    493.58, red:     987.16
UM TTTSOLUTION  1:  11 79(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.19 pr:    493.58, r:     987.16
UM TTTSOLUTION  2:  12 74(sub) 84(all), aP(44, 0)   10.59   13.10   15.76 104.15 100.28 105.09 pr:   1977.02, r:    1977.02
UM TTTSOLUTION  3:  13 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:  14 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:  15 82(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.81 106.23  89.98 pr:    988.01, r:    1976.02
UM TTTSOLUTION  6:  16 77(sub) 80(all), mI(25, 2)    6.55   24.05   18.85  89.93  93.25  90.19 pr:   1482.53, r:    2965.05
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.19 prim:    493.58, red:     987.16
UM TTTSOLUTION  1:  17 79(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.19 pr:    493.58, r:     987.16
UM TTTSOLUTION  2:  18 74(sub) 84(all), aP(44, 0)   10.59   13.10   15.76 104.15 100.28 105.09 pr:   1977.02, r:    1977.02
UM TTTSOLUTION  3:  19 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:  20 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:  21 82(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.81 106.23  89.98 pr:    988.01, r:    1976.02
UM TTTSOLUTION  6:  22 77(sub) 80(all), mI(25, 2)    6.55   24.05   18.85  89.93  93.25  90.19 pr:   1482.53, r:    2965.05
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.19 prim:    493.58, red:     987.16
Make subset: 0.00000
Make T-vectors: 0.00358
Make unit cell: 0.05644
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000292    0.002128   (  0.000003    0.000008    0.000002 )
      -0.002360   -0.002688    0.000341   (  0.000003    0.000008    0.000002 )
       0.002017   -0.002067    0.001571   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
   No constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 80 obs out of 84 (total:84,skipped:0) (95.24%)
    unit cell:
       6.549(9)  8.011(14) 18.84(3)        
      89.82(13) 93.24(12)  90.22(13) 
      V = 987(3) 
    unit cell:
       6.548(3)  8.01(4) 18.85(3)       
      90.0      93.30(6) 90.0     
      V = 987(5) 
   No constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002193   -0.002530   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002193   -0.002530   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.548(10)  7.998(15) 18.87(3)        
      90.00(14)  93.34(12)  89.91(14) 
      V = 987(3) 
    unit cell:
       6.552(3)  8.00(3) 18.86(2)       
      90.0      93.33(6) 90.0     
      V = 987(4) 
   No constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002193   -0.002530   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002193   -0.002530   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.548(10)  7.998(15) 18.87(3)        
      90.00(14)  93.34(12)  89.91(14) 
      V = 987(3) 
    unit cell:
       6.552(3)  8.00(3) 18.86(2)       
      90.0      93.33(6) 90.0     
      V = 987(4) 
   No constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002193   -0.002530   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002193   -0.002530   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
       6.548(10)  7.998(15) 18.87(3)        
      90.00(14)  93.34(12)  89.91(14) 
      V = 987(3) 
    unit cell:
       6.552(3)  8.00(3) 18.86(2)       
      90.0      93.33(6) 90.0     
      V = 987(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:03 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:03 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: 493 peaks in the peak location table
493 peak locations are merged to 107 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 107 unindexed peaks to the CrysAlis peak table (107 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:03 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...
84 peak differences on 73 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743363!
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 81(sub) 80(all), mI(41, 2)    6.55    8.01   18.86  89.92  93.25  90.17 pr:    493.79, r:     987.57
UM TTTSOLUTION  2:   2 77(sub) 84(all), aP(31, 0)   10.36   10.60   15.34  88.67  82.18  62.81 pr:   1483.50, r:    1483.50
UM TTTSOLUTION  3:   3 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  4:   4 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
Peak table: 84(sub) 84(all)
Best cell:    81 indexed, Niggli mI(41, 2):     6.55     8.01    18.86    89.92    93.25    90.17 prim:    493.79, red:     987.57
UM TTTSOLUTION  1:   5 81(sub) 80(all), mI(41, 2)    6.55    8.01   18.86  89.92  93.25  90.17 pr:    493.79, r:     987.57
UM TTTSOLUTION  2:   6 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  3:   7 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:   8 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:   9 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
UM TTTSOLUTION  6:  10 71(sub) 76(all), mI(25, 2)    6.55   24.03   18.87  90.02  93.27  89.89 pr:   1481.88, r:    2963.76
Peak table: 84(sub) 84(all)
Best cell:    81 indexed, Niggli mI(41, 2):     6.55     8.01    18.86    89.92    93.25    90.17 prim:    493.79, red:     987.57
UM TTTSOLUTION  1:  11 81(sub) 80(all), mI(41, 2)    6.55    8.01   18.86  89.92  93.25  90.17 pr:    493.79, r:     987.57
UM TTTSOLUTION  2:  12 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  3:  13 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:  14 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:  15 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
UM TTTSOLUTION  6:  16 82(sub) 74(all), mC(27, 2)   20.31    8.02   19.64  90.19 112.03  89.86 pr:   1482.02, r:    2964.03
Peak table: 84(sub) 84(all)
Best cell:    81 indexed, Niggli mI(41, 2):     6.55     8.01    18.86    89.92    93.25    90.17 prim:    493.79, red:     987.57
UM TTTSOLUTION  1:  17 81(sub) 80(all), mI(41, 2)    6.55    8.01   18.86  89.92  93.25  90.17 pr:    493.79, r:     987.57
UM TTTSOLUTION  2:  18 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  3:  19 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:  20 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:  21 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
UM TTTSOLUTION  6:  22 82(sub) 74(all), mC(27, 2)   20.31    8.02   19.64  90.19 112.03  89.86 pr:   1482.02, r:    2964.03
Peak table: 84(sub) 84(all)
Best cell:    81 indexed, Niggli mI(41, 2):     6.55     8.01    18.86    89.92    93.25    90.17 prim:    493.79, red:     987.57
Make subset: 0.00000
Make T-vectors: 0.00356
Make unit cell: 0.08402
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000290    0.002128   (  0.000003    0.000008    0.000002 )
      -0.002360   -0.002688    0.000341   (  0.000003    0.000008    0.000002 )
       0.002017   -0.002067    0.001571   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
   No constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 80 obs out of 84 (total:84,skipped:0) (95.24%)
    unit cell:
       6.549(9)  8.011(14) 18.84(3)        
      89.82(13) 93.24(12)  90.22(13) 
      V = 987(3) 
    unit cell:
       6.548(3)  8.01(4) 18.85(3)       
      90.0      93.30(6) 90.0     
      V = 987(5) 
   No constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002189   -0.002521   -0.000169   (  0.000003    0.000009    0.000002 )
      -0.002802   -0.001277   -0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002189   -0.002521   -0.000169   (  0.000003    0.000009    0.000002 )
      -0.002802   -0.001277   -0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
    unit cell:
       6.549(10)  8.024(16) 18.86(3)        
      90.08(14)  93.33(12)  90.00(14) 
      V = 990(3) 
    unit cell:
       6.560(3)  8.00(3) 18.88(2)       
      90.0      93.32(6) 90.0     
      V = 990(4) 
   No constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002189   -0.002521   -0.000169   (  0.000003    0.000009    0.000002 )
      -0.002802   -0.001277   -0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002189   -0.002521   -0.000169   (  0.000003    0.000009    0.000002 )
      -0.002802   -0.001277   -0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
    unit cell:
       6.549(10)  8.024(16) 18.86(3)        
      90.08(14)  93.33(12)  90.00(14) 
      V = 990(3) 
    unit cell:
       6.560(3)  8.00(3) 18.88(2)       
      90.0      93.32(6) 90.0     
      V = 990(4) 
   No constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002189   -0.002521   -0.000169   (  0.000003    0.000009    0.000002 )
      -0.002802   -0.001277   -0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002189   -0.002521   -0.000169   (  0.000003    0.000009    0.000002 )
      -0.002802   -0.001277   -0.000787   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 107 obs out of 107 (total:107,skipped:0) (100.00%)
    unit cell:
       6.549(10)  8.024(16) 18.86(3)        
      90.08(14)  93.33(12)  90.00(14) 
      V = 990(3) 
    unit cell:
       6.560(3)  8.00(3) 18.88(2)       
      90.0      93.32(6) 90.0     
      V = 990(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:03 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:03 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: 500 peaks in the peak location table
500 peak locations are merged to 108 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 108 unindexed peaks to the CrysAlis peak table (108 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:03 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...
84 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 1726743363!
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 80(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.21 pr:    493.81, r:     987.62
UM TTTSOLUTION  2:   2 77(sub) 84(all), aP(31, 0)   10.36   10.60   15.34  88.67  82.18  62.81 pr:   1483.50, r:    1483.50
UM TTTSOLUTION  3:   3 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  4:   4 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.21 prim:    493.81, red:     987.62
UM TTTSOLUTION  1:   5 80(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.21 pr:    493.81, r:     987.62
UM TTTSOLUTION  2:   6 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  3:   7 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:   8 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:   9 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
UM TTTSOLUTION  6:  10 77(sub) 80(all), mI(25, 2)    6.55   24.05   18.85  89.93  93.25  90.19 pr:   1482.53, r:    2965.05
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.21 prim:    493.81, red:     987.62
UM TTTSOLUTION  1:  11 80(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.21 pr:    493.81, r:     987.62
UM TTTSOLUTION  2:  12 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  3:  13 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:  14 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:  15 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
UM TTTSOLUTION  6:  16 77(sub) 80(all), mI(25, 2)    6.55   24.05   18.85  89.93  93.25  90.19 pr:   1482.53, r:    2965.05
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.21 prim:    493.81, red:     987.62
UM TTTSOLUTION  1:  17 80(sub) 80(all), mI(41, 2)    6.55    8.01   18.85  89.89  93.24  90.21 pr:    493.81, r:     987.62
UM TTTSOLUTION  2:  18 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  3:  19 77(sub) 84(all), aP(31, 0)   10.92   15.33   15.52  75.38  79.92  83.93 pr:   2470.88, r:    2470.88
UM TTTSOLUTION  4:  20 82(sub) 82(all), aP(31, 0)   10.59   13.10   22.49  80.08  89.47  74.93 pr:   2964.03, r:    2964.03
UM TTTSOLUTION  5:  21 81(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.80 106.23  89.96 pr:    987.85, r:    1975.71
UM TTTSOLUTION  6:  22 77(sub) 80(all), mI(25, 2)    6.55   24.05   18.85  89.93  93.25  90.19 pr:   1482.53, r:    2965.05
Peak table: 84(sub) 84(all)
Best cell:    80 indexed, Niggli mI(41, 2):     6.55     8.01    18.85    89.89    93.24    90.21 prim:    493.81, red:     987.62
Make subset: 0.00000
Make T-vectors: 0.00336
Make unit cell: 0.05252
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000292    0.002128   (  0.000003    0.000008    0.000002 )
      -0.002360   -0.002687    0.000341   (  0.000003    0.000009    0.000002 )
       0.002017   -0.002067    0.001571   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
   No constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 80 obs out of 84 (total:84,skipped:0) (95.24%)
    unit cell:
       6.549(9)  8.011(14) 18.84(3)        
      89.82(13) 93.24(12)  90.22(13) 
      V = 987(3) 
    unit cell:
       6.548(3)  8.01(4) 18.85(3)       
      90.0      93.30(6) 90.0     
      V = 987(5) 
   No constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002528   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002528   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       6.549(10)  8.002(14) 18.87(3)        
      90.03(13)  93.33(12)  89.94(13) 
      V = 987(3) 
    unit cell:
       6.554(3)  8.00(3) 18.87(2)       
      90.0      93.32(6) 90.0     
      V = 987(4) 
   No constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002528   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002528   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       6.549(10)  8.002(14) 18.87(3)        
      90.03(13)  93.33(12)  89.94(13) 
      V = 987(3) 
    unit cell:
       6.554(3)  8.00(3) 18.87(2)       
      90.0      93.32(6) 90.0     
      V = 987(4) 
   No constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002528   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001446    0.001344   -0.001063   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002528   -0.000167   (  0.000003    0.000008    0.000002 )
      -0.002800   -0.001281   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       6.549(10)  8.002(14) 18.87(3)        
      90.03(13)  93.33(12)  89.94(13) 
      V = 987(3) 
    unit cell:
       6.554(3)  8.00(3) 18.87(2)       
      90.0      93.32(6) 90.0     
      V = 987(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:04 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:04 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: 505 peaks in the peak location table
505 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 12:56:04 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...
84 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 1726743364!
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 79(sub) 80(all), mI(41, 2)    6.55    8.02   18.85  89.92  93.25  90.19 pr:    494.20, r:     988.39
UM TTTSOLUTION  2:   2 74(sub) 84(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.38 pr:   1482.76, r:    1482.76
UM TTTSOLUTION  3:   3 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  4:   4 74(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.77 106.23  89.96 pr:    988.56, r:    1977.13
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.02    18.85    89.92    93.25    90.19 prim:    494.20, red:     988.39
UM TTTSOLUTION  1:   5 79(sub) 80(all), mI(41, 2)    6.55    8.02   18.85  89.92  93.25  90.19 pr:    494.20, r:     988.39
UM TTTSOLUTION  2:   6 74(sub) 84(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.38 pr:   1482.76, r:    1482.76
UM TTTSOLUTION  3:   7 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  4:   8 74(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.77 106.23  89.96 pr:    988.56, r:    1977.13
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.02    18.85    89.92    93.25    90.19 prim:    494.20, red:     988.39
UM TTTSOLUTION  1:   9 79(sub) 80(all), mI(41, 2)    6.55    8.02   18.85  89.92  93.25  90.19 pr:    494.20, r:     988.39
UM TTTSOLUTION  2:  10 74(sub) 84(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.38 pr:   1482.76, r:    1482.76
UM TTTSOLUTION  3:  11 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  4:  12 82(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.81 106.23  89.98 pr:    988.01, r:    1976.02
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.02    18.85    89.92    93.25    90.19 prim:    494.20, red:     988.39
UM TTTSOLUTION  1:  13 79(sub) 80(all), mI(41, 2)    6.55    8.02   18.85  89.92  93.25  90.19 pr:    494.20, r:     988.39
UM TTTSOLUTION  2:  14 74(sub) 84(all), aP(31, 0)   10.37   10.91   13.81  75.65  78.40  86.38 pr:   1482.76, r:    1482.76
UM TTTSOLUTION  3:  15 81(sub) 84(all), aP(44, 0)   10.60   13.10   15.76 104.13 100.29 105.05 pr:   1978.11, r:    1978.11
UM TTTSOLUTION  4:  16 82(sub) 84(all), mC(39, 2)   19.60    8.02   13.10  89.81 106.23  89.98 pr:    988.01, r:    1976.02
Peak table: 84(sub) 84(all)
Best cell:    79 indexed, Niggli mI(41, 2):     6.55     8.02    18.85    89.92    93.25    90.19 prim:    494.20, red:     988.39
Make subset: 0.00000
Make T-vectors: 0.00351
Make unit cell: 0.04973
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000290    0.002127   (  0.000003    0.000008    0.000002 )
      -0.002360   -0.002686    0.000341   (  0.000003    0.000008    0.000002 )
       0.002017   -0.002066    0.001571   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
      -0.002510    0.000291    0.002128   (  0.000002    0.000007    0.000004 )
      -0.002360   -0.002687    0.000341   (  0.000002    0.000006    0.000004 )
       0.002017   -0.002066    0.001571   (  0.000001    0.000004    0.000003 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(8)  8.016(13) 10.589(15)       
      67.78(14) 74.93(12)  89.81(12)  
      V = 494(1) 
   No constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001445    0.001359   -0.001065   (  0.000002    0.000008    0.000002 )
       0.002190   -0.002516   -0.000170   (  0.000002    0.000008    0.000002 )
      -0.002803   -0.001280   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 80 obs out of 84 (total:84,skipped:0) (95.24%)
    unit cell:
       6.549(9)  8.011(14) 18.84(3)        
      89.82(13) 93.24(12)  90.22(13) 
      V = 987(3) 
    unit cell:
       6.548(3)  8.01(4) 18.85(3)       
      90.0      93.30(6) 90.0     
      V = 987(5) 
   No constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002527   -0.000168   (  0.000003    0.000008    0.000002 )
      -0.002801   -0.001278   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002527   -0.000168   (  0.000003    0.000008    0.000002 )
      -0.002801   -0.001278   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 109 obs out of 109 (total:109,skipped:0) (100.00%)
    unit cell:
       6.548(10)  8.010(14) 18.87(3)        
      90.05(13)  93.34(12)  89.92(13) 
      V = 988(3) 
    unit cell:
       6.556(2)  8.00(3) 18.87(2)       
      90.0      93.32(6) 90.0     
      V = 988(4) 
   No constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002527   -0.000168   (  0.000003    0.000008    0.000002 )
      -0.002801   -0.001278   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002527   -0.000168   (  0.000003    0.000008    0.000002 )
      -0.002801   -0.001278   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 109 obs out of 109 (total:109,skipped:0) (100.00%)
    unit cell:
       6.548(10)  8.010(14) 18.87(3)        
      90.05(13)  93.34(12)  89.92(13) 
      V = 988(3) 
    unit cell:
       6.556(2)  8.00(3) 18.87(2)       
      90.0      93.32(6) 90.0     
      V = 988(4) 
   No constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002527   -0.000168   (  0.000003    0.000008    0.000002 )
      -0.002801   -0.001278   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001447    0.001341   -0.001062   (  0.000003    0.000008    0.000002 )
       0.002192   -0.002527   -0.000168   (  0.000003    0.000008    0.000002 )
      -0.002801   -0.001278   -0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 109 obs out of 109 (total:109,skipped:0) (100.00%)
    unit cell:
       6.548(10)  8.010(14) 18.87(3)        
      90.05(13)  93.34(12)  89.92(13) 
      V = 988(3) 
    unit cell:
       6.556(2)  8.00(3) 18.87(2)       
      90.0      93.32(6) 90.0     
      V = 988(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:05 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:05 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: 508 peaks in the peak location table
508 peak locations are merged to 110 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 110 unindexed peaks to the CrysAlis peak table (110 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:05 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 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 1726743365!
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 82(sub) 86(all), mI(39, 2)   13.10    8.04   19.63  89.79 106.28  90.32 pr:    992.43, r:    1984.85
UM TTTSOLUTION  2:   2 79(sub) 86(all), aP(44, 0)   10.37   10.91   27.07  98.64 100.34  93.60 pr:   2965.17, r:    2965.17
UM TTTSOLUTION  3:   3 73(sub) 86(all), aP(44, 0)   10.37   14.54   23.72  93.45  93.40 103.83 pr:   3456.57, r:    3456.57
UM TTTSOLUTION  4:   4 75(sub) 84(all), aP(44, 0)   10.90   13.81   17.31  90.73 101.84 104.37 pr:   2466.22, r:    2466.22
UM TTTSOLUTION  5:   5 72(sub) 82(all), aP(44, 0)    6.55   15.51   20.47 104.30  92.93 100.04 pr:   1973.28, r:    1973.28
UM TTTSOLUTION  6:   6 84(sub) 80(all), mI(41, 2)    6.55    8.04   18.87  89.88  93.19  89.71 pr:    496.25, r:     992.50
UM TTTSOLUTION  7:   7 79(sub) 80(all), mI(25, 2)    6.55   24.06   18.85  89.92  93.25  90.19 pr:   1482.59, r:    2965.17
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.04    19.63    89.79   106.28    90.32 prim:    992.43, red:    1984.85
UM TTTSOLUTION  1:   8 82(sub) 86(all), mI(39, 2)   13.10    8.04   19.63  89.79 106.28  90.32 pr:    992.43, r:    1984.85
UM TTTSOLUTION  2:   9 84(sub) 86(all), aP(31, 0)   10.40   10.62   20.69  82.43  78.33  62.63 pr:   1985.00, r:    1985.00
UM TTTSOLUTION  3:  10 79(sub) 86(all), aP(44, 0)   10.37   10.91   27.07  98.64 100.34  93.60 pr:   2965.17, r:    2965.17
UM TTTSOLUTION  4:  11 73(sub) 86(all), aP(44, 0)   10.37   14.54   23.72  93.45  93.40 103.83 pr:   3456.57, r:    3456.57
UM TTTSOLUTION  5:  12 75(sub) 84(all), aP(44, 0)   10.90   13.81   17.31  90.73 101.84 104.37 pr:   2466.22, r:    2466.22
UM TTTSOLUTION  6:  13 84(sub) 80(all), mI(41, 2)    6.55    8.04   18.87  89.88  93.19  89.71 pr:    496.25, r:     992.50
UM TTTSOLUTION  7:  14 79(sub) 80(all), mI(25, 2)    6.55   24.06   18.85  89.92  93.25  90.19 pr:   1482.59, r:    2965.17
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.04    19.63    89.79   106.28    90.32 prim:    992.43, red:    1984.85
UM TTTSOLUTION  1:  15 82(sub) 86(all), mI(39, 2)   13.10    8.04   19.63  89.79 106.28  90.32 pr:    992.43, r:    1984.85
UM TTTSOLUTION  2:  16 84(sub) 86(all), aP(31, 0)   10.40   10.62   20.69  82.43  78.33  62.63 pr:   1985.00, r:    1985.00
UM TTTSOLUTION  3:  17 79(sub) 86(all), aP(44, 0)   10.37   10.91   27.07  98.64 100.34  93.60 pr:   2965.17, r:    2965.17
UM TTTSOLUTION  4:  18 73(sub) 86(all), aP(44, 0)   10.37   14.54   23.72  93.45  93.40 103.83 pr:   3456.57, r:    3456.57
UM TTTSOLUTION  5:  19 75(sub) 84(all), aP(44, 0)   10.90   13.81   17.31  90.73 101.84 104.37 pr:   2466.22, r:    2466.22
UM TTTSOLUTION  6:  20 84(sub) 80(all), mI(41, 2)    6.55    8.04   18.87  89.88  93.19  89.71 pr:    496.25, r:     992.50
UM TTTSOLUTION  7:  21 79(sub) 80(all), mI(25, 2)    6.55   24.06   18.85  89.92  93.25  90.19 pr:   1482.59, r:    2965.17
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.04    19.63    89.79   106.28    90.32 prim:    992.43, red:    1984.85
UM TTTSOLUTION  1:  22 82(sub) 86(all), mI(39, 2)   13.10    8.04   19.63  89.79 106.28  90.32 pr:    992.43, r:    1984.85
UM TTTSOLUTION  2:  23 84(sub) 86(all), aP(31, 0)   10.40   10.62   20.69  82.43  78.33  62.63 pr:   1985.00, r:    1985.00
UM TTTSOLUTION  3:  24 79(sub) 86(all), aP(44, 0)   10.37   10.91   27.07  98.64 100.34  93.60 pr:   2965.17, r:    2965.17
UM TTTSOLUTION  4:  25 73(sub) 86(all), aP(44, 0)   10.37   14.54   23.72  93.45  93.40 103.83 pr:   3456.57, r:    3456.57
UM TTTSOLUTION  5:  26 75(sub) 84(all), aP(44, 0)   10.90   13.81   17.31  90.73 101.84 104.37 pr:   2466.22, r:    2466.22
UM TTTSOLUTION  6:  27 84(sub) 80(all), mI(41, 2)    6.55    8.04   18.87  89.88  93.19  89.71 pr:    496.25, r:     992.50
UM TTTSOLUTION  7:  28 79(sub) 80(all), mI(25, 2)    6.55   24.06   18.85  89.92  93.25  90.19 pr:   1482.59, r:    2965.17
Peak table: 86(sub) 86(all)
Best cell:    82 indexed, Niggli mI(39, 2):    13.10     8.04    19.63    89.79   106.28    90.32 prim:    992.43, red:    1984.85
Make subset: 0.00000
Make T-vectors: 0.00481
Make unit cell: 0.07125
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002409    0.002124    0.000194   (  0.000003    0.000008    0.000002 )
       0.002334    0.000346    0.001006   (  0.000003    0.000008    0.000002 )
       0.000497    0.001570   -0.001794   (  0.000002    0.000006    0.000001 )
   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:
       8.04(2)  10.92(2)  13.10(2)       
      69.53(19) 89.71(17) 68.4(2)  
      V = 992(4) 
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002408    0.002124    0.000194   (  0.000011    0.000004    0.000002 )
       0.002335    0.000345    0.001006   (  0.000010    0.000004    0.000002 )
       0.000496    0.001571   -0.001794   (  0.000006    0.000002    0.000001 )
   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:
       8.04(2)  10.92(2)  13.10(2)       
      69.53(19) 89.71(17) 68.4(2)  
      V = 992(4) 
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002408    0.002124    0.000194   (  0.000011    0.000004    0.000002 )
       0.002335    0.000345    0.001006   (  0.000010    0.000004    0.000002 )
       0.000496    0.001571   -0.001794   (  0.000006    0.000002    0.000001 )
   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:
       8.04(2)  10.92(2)  13.10(2)       
      69.53(19) 89.71(17) 68.4(2)  
      V = 992(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 86 obs out of 86 (total:86,skipped:0) (100.00%)
   UB - matrix:
      -0.002408    0.002124    0.000194   (  0.000011    0.000004    0.000002 )
       0.002335    0.000345    0.001006   (  0.000010    0.000004    0.000002 )
       0.000496    0.001571   -0.001794   (  0.000006    0.000002    0.000001 )
   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:
       8.04(2)  10.92(2)  13.10(2)       
      69.53(19) 89.71(17) 68.4(2)  
      V = 992(4) 
   No constraint
   UB - matrix:
      -0.001256   -0.001347   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002507   -0.000173   (  0.000001    0.000008    0.000002 )
       0.001008    0.001282   -0.000785   (  0.000001    0.000005    0.000001 )
   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:
      -0.001256   -0.001347   -0.001062   (  0.000001    0.000009    0.000002 )
      -0.001179    0.002507   -0.000173   (  0.000001    0.000008    0.000002 )
       0.001008    0.001282   -0.000785   (  0.000001    0.000005    0.000001 )
   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 86 obs out of 86 (total:86,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.042(15) 19.63(3)        
      89.79(13) 106.27(13)  90.29(14) 
      V = 1985(6) 
    unit cell:
      13.119(7)   8.04(4) 19.60(4)       
      90.0      106.19(9) 90.0     
      V = 1985(11) 
   No constraint
   UB - matrix:
      -0.001255   -0.001337   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002520   -0.000169   (  0.000001    0.000008    0.000002 )
       0.001008    0.001277   -0.000787   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001337   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002520   -0.000169   (  0.000001    0.000008    0.000002 )
       0.001008    0.001277   -0.000787   (  0.000001    0.000006    0.000001 )
   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 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.031(15) 19.62(2)        
      89.84(12) 106.15(12)  89.99(14) 
      V = 1982(6) 
    unit cell:
      13.129(5)   8.00(3) 19.64(2)       
      90.0      106.18(6) 90.0     
      V = 1982(7) 
   No constraint
   UB - matrix:
      -0.001255   -0.001337   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002520   -0.000169   (  0.000001    0.000008    0.000002 )
       0.001008    0.001277   -0.000787   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001337   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002520   -0.000169   (  0.000001    0.000008    0.000002 )
       0.001008    0.001277   -0.000787   (  0.000001    0.000006    0.000001 )
   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 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.031(15) 19.62(2)        
      89.84(12) 106.15(12)  89.99(14) 
      V = 1982(6) 
    unit cell:
      13.129(5)   8.00(3) 19.64(2)       
      90.0      106.18(6) 90.0     
      V = 1982(7) 
   No constraint
   UB - matrix:
      -0.001255   -0.001337   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002520   -0.000169   (  0.000001    0.000008    0.000002 )
       0.001008    0.001277   -0.000787   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001337   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002520   -0.000169   (  0.000001    0.000008    0.000002 )
       0.001008    0.001277   -0.000787   (  0.000001    0.000006    0.000001 )
   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 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      13.10(2)    8.031(15) 19.62(2)        
      89.84(12) 106.15(12)  89.99(14) 
      V = 1982(6) 
    unit cell:
      13.129(5)   8.00(3) 19.64(2)       
      90.0      106.18(6) 90.0     
      V = 1982(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:05 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:05 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: 518 peaks in the peak location table
518 peak locations are merged to 114 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 114 unindexed peaks to the CrysAlis peak table (114 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:05 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...
98 peak differences on 76 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743365!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 94(sub) 98(all), mI(39, 2)   13.10    8.05   19.65  89.64 106.27  90.27 pr:    994.85, r:    1989.71
UM TTTSOLUTION  2:   2 94(sub) 98(all), aP(44, 0)   10.93   13.87   15.34 114.69  96.09 104.22 pr:   1989.71, r:    1989.71
UM TTTSOLUTION  3:   3 94(sub) 96(all), mI(25, 2)   13.10   24.21   19.65  89.60 106.27  90.30 pr:   2990.89, r:    5981.79
UM TTTSOLUTION  4:   4 94(sub) 92(all), mI(41, 2)    6.55    8.05   18.90  89.72  93.17  89.73 pr:    497.43, r:     994.85
UM TTTSOLUTION  5:   5 96(sub) 90(all), mI(25, 2)    6.55   24.16   18.90  89.72  93.17  89.75 pr:   1492.17, r:    2984.34
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(39, 2):    13.10     8.05    19.65    89.64   106.27    90.27 prim:    994.85, red:    1989.71
UM TTTSOLUTION  1:   6 94(sub) 98(all), mI(39, 2)   13.10    8.05   19.65  89.64 106.27  90.27 pr:    994.85, r:    1989.71
UM TTTSOLUTION  2:   7 94(sub) 98(all), aP(44, 0)   10.93   13.87   15.34 114.69  96.09 104.22 pr:   1989.71, r:    1989.71
UM TTTSOLUTION  3:   8 94(sub) 96(all), mI(25, 2)   13.10   24.21   19.65  89.60 106.27  90.30 pr:   2990.89, r:    5981.79
UM TTTSOLUTION  4:   9 94(sub) 92(all), mI(41, 2)    6.55    8.05   18.90  89.72  93.17  89.73 pr:    497.43, r:     994.85
UM TTTSOLUTION  5:  10 96(sub) 90(all), mI(25, 2)    6.55   24.16   18.90  89.72  93.17  89.75 pr:   1492.17, r:    2984.34
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(39, 2):    13.10     8.05    19.65    89.64   106.27    90.27 prim:    994.85, red:    1989.71
UM TTTSOLUTION  1:  11 94(sub) 98(all), mI(39, 2)   13.10    8.05   19.65  89.64 106.27  90.27 pr:    994.85, r:    1989.71
UM TTTSOLUTION  2:  12 94(sub) 98(all), aP(44, 0)   10.93   13.87   15.34 114.69  96.09 104.22 pr:   1989.71, r:    1989.71
UM TTTSOLUTION  3:  13 94(sub) 96(all), mI(25, 2)   13.10   24.21   19.65  89.60 106.27  90.30 pr:   2990.89, r:    5981.79
UM TTTSOLUTION  4:  14 94(sub) 92(all), mI(41, 2)    6.55    8.05   18.90  89.72  93.17  89.73 pr:    497.43, r:     994.85
UM TTTSOLUTION  5:  15 96(sub) 90(all), mI(25, 2)    6.55   24.16   18.90  89.72  93.17  89.75 pr:   1492.17, r:    2984.34
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(39, 2):    13.10     8.05    19.65    89.64   106.27    90.27 prim:    994.85, red:    1989.71
UM TTTSOLUTION  1:  16 94(sub) 98(all), mI(39, 2)   13.10    8.05   19.65  89.64 106.27  90.27 pr:    994.85, r:    1989.71
UM TTTSOLUTION  2:  17 94(sub) 98(all), aP(44, 0)   10.93   13.87   15.34 114.69  96.09 104.22 pr:   1989.71, r:    1989.71
UM TTTSOLUTION  3:  18 94(sub) 96(all), mI(25, 2)   13.10   24.21   19.65  89.60 106.27  90.30 pr:   2990.89, r:    5981.79
UM TTTSOLUTION  4:  19 94(sub) 92(all), mI(41, 2)    6.55    8.05   18.90  89.72  93.17  89.73 pr:    497.43, r:     994.85
UM TTTSOLUTION  5:  20 96(sub) 90(all), mI(25, 2)    6.55   24.16   18.90  89.72  93.17  89.75 pr:   1492.17, r:    2984.34
Peak table: 98(sub) 98(all)
Best cell:    94 indexed, Niggli mI(39, 2):    13.10     8.05    19.65    89.64   106.27    90.27 prim:    994.85, red:    1989.71
Make subset: 0.00000
Make T-vectors: 0.01065
Make unit cell: 0.06832
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
      -0.002398    0.002120    0.000196   (  0.000001    0.000008    0.000002 )
       0.002333    0.000346    0.001007   (  0.000001    0.000008    0.000002 )
       0.000498    0.001570   -0.001793   (  0.000001    0.000006    0.000001 )
   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:
       8.053(16) 10.93(2)  13.10(2)        
      69.56(16)  89.75(14) 68.55(18) 
      V = 995(3) 
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
      -0.002398    0.002120    0.000196   (  0.000009    0.000004    0.000002 )
       0.002334    0.000345    0.001007   (  0.000008    0.000003    0.000002 )
       0.000497    0.001570   -0.001794   (  0.000006    0.000002    0.000001 )
   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:
       8.053(16) 10.93(2)  13.10(2)        
      69.56(16)  89.75(14) 68.55(18) 
      V = 995(3) 
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
      -0.002398    0.002120    0.000196   (  0.000009    0.000004    0.000002 )
       0.002334    0.000345    0.001007   (  0.000008    0.000003    0.000002 )
       0.000497    0.001570   -0.001794   (  0.000006    0.000002    0.000001 )
   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:
       8.053(16) 10.93(2)  13.10(2)        
      69.56(16)  89.75(14) 68.55(18) 
      V = 995(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 98 obs out of 98 (total:98,skipped:0) (100.00%)
   UB - matrix:
      -0.002398    0.002120    0.000196   (  0.000009    0.000004    0.000002 )
       0.002334    0.000345    0.001007   (  0.000008    0.000003    0.000002 )
       0.000497    0.001570   -0.001794   (  0.000006    0.000002    0.000001 )
   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:
       8.053(16) 10.93(2)  13.10(2)        
      69.56(16)  89.75(14) 68.55(18) 
      V = 995(3) 
   No constraint
   UB - matrix:
      -0.001256   -0.001338   -0.001060   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002507   -0.000173   (  0.000001    0.000006    0.000001 )
       0.001008    0.001282   -0.000785   (  0.000001    0.000005    0.000001 )
   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:
      -0.001256   -0.001338   -0.001060   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002507   -0.000173   (  0.000001    0.000006    0.000001 )
       0.001008    0.001282   -0.000785   (  0.000001    0.000005    0.000001 )
   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 98 obs out of 98 (total:98,skipped:0) (100.00%)
    unit cell:
      13.096(17)   8.053(12) 19.65(2)        
      89.65(11)  106.26(11)  90.25(11) 
      V = 1990(5) 
    unit cell:
      13.128(6)   8.04(4) 19.62(3)       
      90.0      106.19(8) 90.0     
      V = 1990(10) 
   No constraint
   UB - matrix:
      -0.001255   -0.001337   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001337   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000006    0.000001 )
   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 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
      13.098(19)   8.018(13) 19.63(2)        
      89.87(12)  106.16(12)  89.96(13) 
      V = 1980(5) 
    unit cell:
      13.122(5)   8.00(3) 19.63(2)       
      90.0      106.17(6) 90.0     
      V = 1980(7) 
   No constraint
   UB - matrix:
      -0.001255   -0.001337   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001337   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000006    0.000001 )
   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 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
      13.098(19)   8.018(13) 19.63(2)        
      89.87(12)  106.16(12)  89.96(13) 
      V = 1980(5) 
    unit cell:
      13.122(5)   8.00(3) 19.63(2)       
      90.0      106.17(6) 90.0     
      V = 1980(7) 
   No constraint
   UB - matrix:
      -0.001255   -0.001337   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001337   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000006    0.000001 )
   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 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
      13.098(19)   8.018(13) 19.63(2)        
      89.87(12)  106.16(12)  89.96(13) 
      V = 1980(5) 
    unit cell:
      13.122(5)   8.00(3) 19.63(2)       
      90.0      106.17(6) 90.0     
      V = 1980(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:06 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:06 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: 526 peaks in the peak location table
526 peak locations are merged to 114 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 114 unindexed peaks to the CrysAlis peak table (114 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:06 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...
92 peak differences on 77 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743366!
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 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  89.86 106.25  90.18 pr:    990.27, r:    1980.54
UM TTTSOLUTION  2:   2 87(sub) 92(all), aP(31, 0)    6.55   10.60   22.36  86.07  82.76  75.05 pr:   1485.63, r:    1485.63
UM TTTSOLUTION  3:   3 82(sub) 92(all), aP(44, 0)   10.92   13.82   15.38 114.96  95.95 104.39 pr:   1980.63, r:    1980.63
UM TTTSOLUTION  4:   4 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.34  91.23 101.68 104.48 pr:   2487.42, r:    2487.42
UM TTTSOLUTION  5:   5 89(sub) 92(all), aP(31, 0)   10.93   13.09   22.53  80.30  84.24  69.60 pr:   2976.91, r:    2976.91
UM TTTSOLUTION  6:   6 88(sub) 86(all), mI(41, 2)    6.55    8.03   18.89  89.82  93.18  89.77 pr:    496.12, r:     992.23
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    89.86   106.25    90.18 prim:    990.27, red:    1980.54
UM TTTSOLUTION  1:   7 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  89.86 106.25  90.18 pr:    990.27, r:    1980.54
UM TTTSOLUTION  2:   8 87(sub) 92(all), aP(31, 0)    6.55   10.60   22.36  86.07  82.76  75.05 pr:   1485.63, r:    1485.63
UM TTTSOLUTION  3:   9 82(sub) 92(all), aP(44, 0)   10.92   13.82   15.38 114.96  95.95 104.39 pr:   1980.63, r:    1980.63
UM TTTSOLUTION  4:  10 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.34  91.23 101.68 104.48 pr:   2487.42, r:    2487.42
UM TTTSOLUTION  5:  11 89(sub) 92(all), aP(31, 0)   10.93   13.09   22.53  80.30  84.24  69.60 pr:   2976.91, r:    2976.91
UM TTTSOLUTION  6:  12 88(sub) 86(all), mI(41, 2)    6.55    8.03   18.89  89.82  93.18  89.77 pr:    496.12, r:     992.23
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    89.86   106.25    90.18 prim:    990.27, red:    1980.54
UM TTTSOLUTION  1:  13 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  89.86 106.25  90.18 pr:    990.27, r:    1980.54
UM TTTSOLUTION  2:  14 87(sub) 92(all), aP(31, 0)    6.55   10.60   22.36  86.07  82.76  75.05 pr:   1485.63, r:    1485.63
UM TTTSOLUTION  3:  15 82(sub) 92(all), aP(44, 0)   10.92   13.82   15.38 114.96  95.95 104.39 pr:   1980.63, r:    1980.63
UM TTTSOLUTION  4:  16 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.34  91.23 101.68 104.48 pr:   2487.42, r:    2487.42
UM TTTSOLUTION  5:  17 89(sub) 92(all), aP(31, 0)   10.93   13.09   22.53  80.30  84.24  69.60 pr:   2976.91, r:    2976.91
UM TTTSOLUTION  6:  18 88(sub) 86(all), mI(41, 2)    6.55    8.03   18.89  89.82  93.18  89.77 pr:    496.12, r:     992.23
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    89.86   106.25    90.18 prim:    990.27, red:    1980.54
UM TTTSOLUTION  1:  19 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  89.86 106.25  90.18 pr:    990.27, r:    1980.54
UM TTTSOLUTION  2:  20 87(sub) 92(all), aP(31, 0)    6.55   10.60   22.36  86.07  82.76  75.05 pr:   1485.63, r:    1485.63
UM TTTSOLUTION  3:  21 82(sub) 92(all), aP(44, 0)   10.92   13.82   15.38 114.96  95.95 104.39 pr:   1980.63, r:    1980.63
UM TTTSOLUTION  4:  22 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.34  91.23 101.68 104.48 pr:   2487.42, r:    2487.42
UM TTTSOLUTION  5:  23 89(sub) 92(all), aP(31, 0)   10.93   13.09   22.53  80.30  84.24  69.60 pr:   2976.91, r:    2976.91
UM TTTSOLUTION  6:  24 88(sub) 86(all), mI(41, 2)    6.55    8.03   18.89  89.82  93.18  89.77 pr:    496.12, r:     992.23
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    89.86   106.25    90.18 prim:    990.27, red:    1980.54
Make subset: 0.00000
Make T-vectors: 0.00416
Make unit cell: 0.06158
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002409    0.002124    0.000193   (  0.000001    0.000008    0.000002 )
       0.002344    0.000342    0.001009   (  0.000001    0.000007    0.000002 )
       0.000498    0.001570   -0.001793   (  0.000001    0.000006    0.000001 )
   M - matrix:
       0.000012   -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:
       8.035(16) 10.92(2)  13.10(2)        
      69.57(16)  89.79(15) 68.52(18) 
      V = 992(3) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002403    0.002122    0.000195   (  0.000010    0.000004    0.000002 )
       0.002340    0.000343    0.001008   (  0.000008    0.000003    0.000002 )
       0.000499    0.001570   -0.001793   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.035(16) 10.92(2)  13.10(2)        
      69.57(16)  89.79(15) 68.52(18) 
      V = 992(3) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002403    0.002122    0.000195   (  0.000010    0.000004    0.000002 )
       0.002340    0.000343    0.001008   (  0.000008    0.000003    0.000002 )
       0.000499    0.001570   -0.001793   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.035(16) 10.92(2)  13.10(2)        
      69.57(16)  89.79(15) 68.52(18) 
      V = 992(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002403    0.002122    0.000195   (  0.000010    0.000004    0.000002 )
       0.002340    0.000343    0.001008   (  0.000008    0.000003    0.000002 )
       0.000499    0.001570   -0.001793   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.035(16) 10.92(2)  13.10(2)        
      69.57(16)  89.79(15) 68.52(18) 
      V = 992(3) 
   No constraint
   UB - matrix:
      -0.001256   -0.001342   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001180    0.002512   -0.000172   (  0.000001    0.000007    0.000002 )
       0.001008    0.001283   -0.000785   (  0.000001    0.000005    0.000001 )
   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:
      -0.001256   -0.001342   -0.001061   (  0.000001    0.000008    0.000002 )
      -0.001180    0.002512   -0.000172   (  0.000001    0.000007    0.000002 )
       0.001008    0.001283   -0.000785   (  0.000001    0.000005    0.000001 )
   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 92 obs out of 92 (total:92,skipped:0) (100.00%)
    unit cell:
      13.097(17)   8.035(13) 19.64(2)        
      89.76(11)  106.25(11)  90.21(12) 
      V = 1985(5) 
    unit cell:
      13.117(6)   8.04(4) 19.60(3)       
      90.0      106.19(8) 90.0     
      V = 1985(10) 
   No constraint
   UB - matrix:
      -0.001255   -0.001339   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002526   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001281   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001339   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002526   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001281   -0.000786   (  0.000001    0.000006    0.000001 )
   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 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
      13.099(18)   8.012(13) 19.63(2)        
      89.89(12)  106.16(11)  89.96(12) 
      V = 1978(5) 
    unit cell:
      13.119(5)   8.00(3) 19.63(2)       
      90.0      106.17(6) 90.0     
      V = 1978(7) 
   No constraint
   UB - matrix:
      -0.001255   -0.001339   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002526   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001281   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001339   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002526   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001281   -0.000786   (  0.000001    0.000006    0.000001 )
   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 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
      13.099(18)   8.012(13) 19.63(2)        
      89.89(12)  106.16(11)  89.96(12) 
      V = 1978(5) 
    unit cell:
      13.119(5)   8.00(3) 19.63(2)       
      90.0      106.17(6) 90.0     
      V = 1978(7) 
   No constraint
   UB - matrix:
      -0.001255   -0.001339   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002526   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001281   -0.000786   (  0.000001    0.000006    0.000001 )
   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:
      -0.001255   -0.001339   -0.001062   (  0.000001    0.000008    0.000002 )
      -0.001179    0.002526   -0.000168   (  0.000001    0.000007    0.000002 )
       0.001007    0.001281   -0.000786   (  0.000001    0.000006    0.000001 )
   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 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
      13.099(18)   8.012(13) 19.63(2)        
      89.89(12)  106.16(11)  89.96(12) 
      V = 1978(5) 
    unit cell:
      13.119(5)   8.00(3) 19.63(2)       
      90.0      106.17(6) 90.0     
      V = 1978(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:06 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:06 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: 533 peaks in the peak location table
533 peak locations are merged to 116 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 116 unindexed peaks to the CrysAlis peak table (116 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:06 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...
96 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 1726743366!
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 90(sub) 96(all), mC(39, 2)   19.64    8.04   13.10  90.22 106.26  89.75 pr:    992.72, r:    1985.44
UM TTTSOLUTION  2:   2 83(sub) 96(all), aP(31, 0)    6.55   10.59   22.33  86.28  82.85  75.09 pr:   1483.18, r:    1483.18
UM TTTSOLUTION  3:   3 86(sub) 96(all), aP(31, 0)   10.60   13.10   15.59  79.68  72.99  75.04 pr:   1985.89, r:    1985.89
UM TTTSOLUTION  4:   4 79(sub) 96(all), aP(44, 0)   10.91   13.81   17.35  90.84 101.99 104.28 pr:   2473.30, r:    2473.30
UM TTTSOLUTION  5:   5 80(sub) 94(all), aP(31, 0)   10.59   14.55   20.75  76.30  82.46  73.33 pr:   2968.28, r:    2968.28
UM TTTSOLUTION  6:   6 90(sub) 90(all), mI(41, 2)    6.55    8.04   18.89  89.82  93.17  89.78 pr:    496.36, r:     992.72
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.22   106.26    89.75 prim:    992.72, red:    1985.44
UM TTTSOLUTION  1:   7 90(sub) 96(all), mC(39, 2)   19.64    8.04   13.10  90.22 106.26  89.75 pr:    992.72, r:    1985.44
UM TTTSOLUTION  2:   8 83(sub) 96(all), aP(31, 0)    6.55   10.59   22.33  86.28  82.85  75.09 pr:   1483.18, r:    1483.18
UM TTTSOLUTION  3:   9 86(sub) 96(all), aP(31, 0)   10.60   13.10   15.59  79.68  72.99  75.04 pr:   1985.89, r:    1985.89
UM TTTSOLUTION  4:  10 79(sub) 96(all), aP(44, 0)   10.91   13.81   17.35  90.84 101.99 104.28 pr:   2473.30, r:    2473.30
UM TTTSOLUTION  5:  11 80(sub) 94(all), aP(31, 0)   10.59   14.55   20.75  76.30  82.46  73.33 pr:   2968.28, r:    2968.28
UM TTTSOLUTION  6:  12 90(sub) 90(all), mI(41, 2)    6.55    8.04   18.89  89.82  93.17  89.78 pr:    496.36, r:     992.72
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.22   106.26    89.75 prim:    992.72, red:    1985.44
UM TTTSOLUTION  1:  13 90(sub) 96(all), mC(39, 2)   19.64    8.04   13.10  90.22 106.26  89.75 pr:    992.72, r:    1985.44
UM TTTSOLUTION  2:  14 94(sub) 96(all), aP(31, 0)   10.39   10.60   14.57  73.25  76.48  82.65 pr:   1489.41, r:    1489.41
UM TTTSOLUTION  3:  15 86(sub) 96(all), aP(31, 0)   10.60   13.10   15.59  79.68  72.99  75.04 pr:   1985.89, r:    1985.89
UM TTTSOLUTION  4:  16 79(sub) 96(all), aP(44, 0)   10.91   13.81   17.35  90.84 101.99 104.28 pr:   2473.30, r:    2473.30
UM TTTSOLUTION  5:  17 80(sub) 94(all), aP(31, 0)   10.59   14.55   20.75  76.30  82.46  73.33 pr:   2968.28, r:    2968.28
UM TTTSOLUTION  6:  18 90(sub) 90(all), mI(41, 2)    6.55    8.04   18.89  89.82  93.17  89.78 pr:    496.36, r:     992.72
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.22   106.26    89.75 prim:    992.72, red:    1985.44
UM TTTSOLUTION  1:  19 90(sub) 96(all), mC(39, 2)   19.64    8.04   13.10  90.22 106.26  89.75 pr:    992.72, r:    1985.44
UM TTTSOLUTION  2:  20 94(sub) 96(all), aP(31, 0)   10.39   10.60   14.57  73.25  76.48  82.65 pr:   1489.41, r:    1489.41
UM TTTSOLUTION  3:  21 86(sub) 96(all), aP(31, 0)   10.60   13.10   15.59  79.68  72.99  75.04 pr:   1985.89, r:    1985.89
UM TTTSOLUTION  4:  22 79(sub) 96(all), aP(44, 0)   10.91   13.81   17.35  90.84 101.99 104.28 pr:   2473.30, r:    2473.30
UM TTTSOLUTION  5:  23 80(sub) 94(all), aP(31, 0)   10.59   14.55   20.75  76.30  82.46  73.33 pr:   2968.28, r:    2968.28
UM TTTSOLUTION  6:  24 90(sub) 90(all), mI(41, 2)    6.55    8.04   18.89  89.82  93.17  89.78 pr:    496.36, r:     992.72
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.22   106.26    89.75 prim:    992.72, red:    1985.44
Make subset: 0.00000
Make T-vectors: 0.00399
Make unit cell: 0.04921
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002403   -0.002122   -0.001256   (  0.000001    0.000008    0.000002 )
       0.002339   -0.000344   -0.001180   (  0.000001    0.000007    0.000002 )
       0.000498   -0.001570    0.001008   (  0.000001    0.000006    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.041(15) 10.597(14)  13.10(2)        
      104.96(13)  90.19(14)  112.05(15) 
      V = 993(3) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002402   -0.002122   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002339   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000496   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.041(15) 10.597(14)  13.10(2)        
      104.96(13)  90.19(14)  112.05(15) 
      V = 993(3) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002402   -0.002122   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002339   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000496   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.041(15) 10.597(14)  13.10(2)        
      104.96(13)  90.19(14)  112.05(15) 
      V = 993(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002402   -0.002122   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002339   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000496   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.041(15) 10.597(14)  13.10(2)        
      104.96(13)  90.19(14)  112.05(15) 
      V = 993(3) 
   No constraint
   UB - matrix:
       0.001061    0.001341    0.001256   (  0.000002    0.000008    0.000001 )
       0.000172   -0.002511    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001281   -0.001008   (  0.000001    0.000005    0.000001 )
   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:
       0.001061    0.001341    0.001256   (  0.000002    0.000008    0.000001 )
       0.000172   -0.002511    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001281   -0.001008   (  0.000001    0.000005    0.000001 )
   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 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      19.64(2)    8.041(12) 13.096(17)       
      90.19(12) 106.25(11)  89.75(11)  
      V = 1986(5) 
    unit cell:
      19.60(3)   8.04(4) 13.117(6)       
      90.0     106.19(8) 90.0      
      V = 1986(10) 
   No constraint
   UB - matrix:
       0.001062    0.001339    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002525    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000006    0.000001 )
   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:
       0.001062    0.001339    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002525    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000006    0.000001 )
   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 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.015(13) 13.098(18)       
      89.95(12) 106.16(11)  89.90(11)  
      V = 1979(5) 
    unit cell:
      19.62(2)   8.00(3) 13.118(5)       
      90.0     106.17(6) 90.0      
      V = 1979(7) 
   No constraint
   UB - matrix:
       0.001062    0.001339    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002525    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000006    0.000001 )
   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:
       0.001062    0.001339    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002525    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000006    0.000001 )
   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 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.015(13) 13.098(18)       
      89.95(12) 106.16(11)  89.90(11)  
      V = 1979(5) 
    unit cell:
      19.62(2)   8.00(3) 13.118(5)       
      90.0     106.17(6) 90.0      
      V = 1979(7) 
   No constraint
   UB - matrix:
       0.001062    0.001339    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002525    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000006    0.000001 )
   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:
       0.001062    0.001339    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002525    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000006    0.000001 )
   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 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.015(13) 13.098(18)       
      89.95(12) 106.16(11)  89.90(11)  
      V = 1979(5) 
    unit cell:
      19.62(2)   8.00(3) 13.118(5)       
      90.0     106.17(6) 90.0      
      V = 1979(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

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

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:07 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: 541 peaks in the peak location table
541 peak locations are merged to 116 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 116 unindexed peaks to the CrysAlis peak table (116 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:07 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...
92 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 1726743367!
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 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.26  89.81 pr:    989.86, r:    1979.71
UM TTTSOLUTION  2:   2 82(sub) 92(all), aP(31, 0)   10.38   10.61   15.34  88.67  82.20  62.71 pr:   1485.65, r:    1485.65
UM TTTSOLUTION  3:   3 84(sub) 92(all), aP(44, 0)   10.93   13.09   15.62 100.17 100.63 110.39 pr:   1988.60, r:    1988.60
UM TTTSOLUTION  4:   4 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.33  91.20 101.69 104.48 pr:   2486.03, r:    2486.03
UM TTTSOLUTION  5:   5 85(sub) 92(all), aP(44, 0)   10.93   17.33   17.97 115.45  91.85 101.68 pr:   2983.70, r:    2983.70
UM TTTSOLUTION  6:   6 85(sub) 86(all), mI(41, 2)    6.55    8.03   18.91  89.73  93.19  89.80 pr:    496.62, r:     993.24
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.26    89.81 prim:    989.86, red:    1979.71
UM TTTSOLUTION  1:   7 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.26  89.81 pr:    989.86, r:    1979.71
UM TTTSOLUTION  2:   8 82(sub) 92(all), aP(31, 0)   10.38   10.61   15.34  88.67  82.20  62.71 pr:   1485.65, r:    1485.65
UM TTTSOLUTION  3:   9 84(sub) 92(all), aP(44, 0)   10.93   13.09   15.62 100.17 100.63 110.39 pr:   1988.60, r:    1988.60
UM TTTSOLUTION  4:  10 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.33  91.20 101.69 104.48 pr:   2486.03, r:    2486.03
UM TTTSOLUTION  5:  11 85(sub) 92(all), aP(44, 0)   10.93   17.33   17.97 115.45  91.85 101.68 pr:   2983.70, r:    2983.70
UM TTTSOLUTION  6:  12 85(sub) 86(all), mI(41, 2)    6.55    8.03   18.91  89.73  93.19  89.80 pr:    496.62, r:     993.24
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.26    89.81 prim:    989.86, red:    1979.71
UM TTTSOLUTION  1:  13 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.26  89.81 pr:    989.86, r:    1979.71
UM TTTSOLUTION  2:  14 82(sub) 92(all), aP(31, 0)   10.38   10.61   15.34  88.67  82.20  62.71 pr:   1485.65, r:    1485.65
UM TTTSOLUTION  3:  15 84(sub) 92(all), aP(44, 0)   10.93   13.09   15.62 100.17 100.63 110.39 pr:   1988.60, r:    1988.60
UM TTTSOLUTION  4:  16 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.33  91.20 101.69 104.48 pr:   2486.03, r:    2486.03
UM TTTSOLUTION  5:  17 85(sub) 92(all), aP(44, 0)   10.93   17.33   17.97 115.45  91.85 101.68 pr:   2983.70, r:    2983.70
UM TTTSOLUTION  6:  18 85(sub) 86(all), mI(41, 2)    6.55    8.03   18.91  89.73  93.19  89.80 pr:    496.62, r:     993.24
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.26    89.81 prim:    989.86, red:    1979.71
UM TTTSOLUTION  1:  19 81(sub) 92(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.26  89.81 pr:    989.86, r:    1979.71
UM TTTSOLUTION  2:  20 82(sub) 92(all), aP(31, 0)   10.38   10.61   15.34  88.67  82.20  62.71 pr:   1485.65, r:    1485.65
UM TTTSOLUTION  3:  21 84(sub) 92(all), aP(44, 0)   10.93   13.09   15.62 100.17 100.63 110.39 pr:   1988.60, r:    1988.60
UM TTTSOLUTION  4:  22 84(sub) 92(all), aP(44, 0)   10.93   13.88   17.33  91.20 101.69 104.48 pr:   2486.03, r:    2486.03
UM TTTSOLUTION  5:  23 85(sub) 92(all), aP(44, 0)   10.93   17.33   17.97 115.45  91.85 101.68 pr:   2983.70, r:    2983.70
UM TTTSOLUTION  6:  24 85(sub) 86(all), mI(41, 2)    6.55    8.03   18.91  89.73  93.19  89.80 pr:    496.62, r:     993.24
Peak table: 92(sub) 92(all)
Best cell:    81 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.26    89.81 prim:    989.86, red:    1979.71
Make subset: 0.00000
Make T-vectors: 0.00364
Make unit cell: 0.05841
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.000285   -0.002125    0.000193   (  0.000002    0.000007    0.000001 )
      -0.002687   -0.000342    0.001009   (  0.000002    0.000007    0.000001 )
      -0.002068   -0.001570   -0.001793   (  0.000001    0.000006    0.000001 )
   M - matrix:
       0.000012    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:
        8.032(11) 10.93(2)   13.097(15)       
      110.24(14)  90.22(10) 111.62(15)  
      V = 992(2) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.000282   -0.002123    0.000195   (  0.000006    0.000004    0.000002 )
      -0.002684   -0.000343    0.001008   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001569   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.032(11) 10.93(2)   13.097(15)       
      110.24(14)  90.22(10) 111.62(15)  
      V = 992(2) 
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
       0.000282   -0.002123    0.000195   (  0.000006    0.000004    0.000002 )
      -0.002684   -0.000343    0.001008   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001569   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.032(11) 10.93(2)   13.097(15)       
      110.24(14)  90.22(10) 111.62(15)  
      V = 992(2) 
UM TTT INFO: Smaller volume found! Before: 991.83 after: 495.91
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002512   -0.002405   -0.002123   (  0.000006    0.000004    0.000002 )
      -0.002359    0.002341   -0.000343   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001569   (  0.000004    0.000002    0.000001 )
   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:
        6.549(11)   8.032(15) 10.597(14)       
      112.05(15)  104.96(13)  90.22(14)  
      V = 496(1) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  19 92(sub) 92(all), mI(41, 2)    6.55    8.03   18.89  89.84  93.18  89.78 pr:    495.91, r:     991.83
Primitive unit cell refinement
UB fit with 92 obs out of 92 (total:92,skipped:0) (100.00%)
   UB - matrix:
      -0.002512   -0.002405   -0.002123   (  0.000006    0.000004    0.000002 )
      -0.002359    0.002341   -0.000343   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001569   (  0.000004    0.000002    0.000001 )
   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:
        6.549(11)   8.032(15) 10.597(14)       
      112.05(15)  104.96(13)  90.22(14)  
      V = 496(1) 
   No constraint
   UB - matrix:
      -0.001452    0.001337    0.001059   (  0.000002    0.000007    0.000002 )
      -0.002189   -0.002518    0.000170   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001289    0.000783   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001452    0.001337    0.001059   (  0.000002    0.000007    0.000002 )
      -0.002189   -0.002518    0.000170   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001289    0.000783   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 86 obs out of 92 (total:92,skipped:0) (93.48%)
    unit cell:
       6.548(8)  8.022(12) 18.92(2)        
      89.72(11) 93.19(10)  89.83(11) 
      V = 992(2) 
    unit cell:
       6.567(2)  8.00(3) 18.93(2)       
      90.0      93.28(5) 90.0     
      V = 992(4) 
   No constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002526    0.000168   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002526    0.000168   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
       6.549(9)  8.012(13) 18.88(2)        
      89.89(12) 93.30(11)  90.05(12) 
      V = 989(3) 
    unit cell:
       6.558(2)  8.00(3) 18.88(2)       
      90.0      93.32(6) 90.0     
      V = 989(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002526    0.000168   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002526    0.000168   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
       6.549(9)  8.012(13) 18.88(2)        
      89.89(12) 93.30(11)  90.05(12) 
      V = 989(3) 
    unit cell:
       6.558(2)  8.00(3) 18.88(2)       
      90.0      93.32(6) 90.0     
      V = 989(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002526    0.000168   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002526    0.000168   (  0.000002    0.000007    0.000002 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
       6.549(9)  8.012(13) 18.88(2)        
      89.89(12) 93.30(11)  90.05(12) 
      V = 989(3) 
    unit cell:
       6.558(2)  8.00(3) 18.88(2)       
      90.0      93.32(6) 90.0     
      V = 989(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

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

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:07 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: 547 peaks in the peak location table
547 peak locations are merged to 116 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 116 unindexed peaks to the CrysAlis peak table (116 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:07 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...
90 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 1726743367!
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 81(sub) 90(all), mC(39, 2)   19.64    8.04   13.10  90.31 106.32  89.75 pr:    991.84, r:    1983.69
UM TTTSOLUTION  2:   2 82(sub) 90(all), mC(29, 2)   14.56   27.35   17.86  90.63 102.31  89.17 pr:   3472.78, r:    6945.57
UM TTTSOLUTION  3:   3 83(sub) 90(all), aP(31, 0)   10.38   10.63   20.68  82.44  78.42  62.65 pr:   1983.88, r:    1983.88
UM TTTSOLUTION  4:   4 82(sub) 90(all), aP(31, 0)   10.92   15.34   15.58  75.34  79.81  83.89 pr:   2481.07, r:    2481.07
UM TTTSOLUTION  5:   5 87(sub) 88(all), aP(31, 0)   10.63   13.10   22.49  80.07  89.31  74.90 pr:   2975.36, r:    2975.36
UM TTTSOLUTION  6:   6 82(sub) 84(all), mI(41, 2)    6.55    8.02   18.87  89.97  93.20  89.76 pr:    494.98, r:     989.95
UM TTTSOLUTION  7:   7 84(sub) 84(all), mI(25, 2)    6.55   24.08   18.90  89.81  93.18  89.79 pr:   1487.93, r:    2975.85
Peak table: 90(sub) 90(all)
Best cell:    81 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.31   106.32    89.75 prim:    991.84, red:    1983.69
UM TTTSOLUTION  1:   8 81(sub) 90(all), mC(39, 2)   19.64    8.04   13.10  90.31 106.32  89.75 pr:    991.84, r:    1983.69
UM TTTSOLUTION  2:   9 82(sub) 90(all), mC(29, 2)   14.56   27.35   17.86  90.63 102.31  89.17 pr:   3472.78, r:    6945.57
UM TTTSOLUTION  3:  10 83(sub) 90(all), aP(31, 0)   10.38   10.63   20.68  82.44  78.42  62.65 pr:   1983.88, r:    1983.88
UM TTTSOLUTION  4:  11 82(sub) 90(all), aP(31, 0)   10.92   15.34   15.58  75.34  79.81  83.89 pr:   2481.07, r:    2481.07
UM TTTSOLUTION  5:  12 87(sub) 88(all), aP(31, 0)   10.63   13.10   22.49  80.07  89.31  74.90 pr:   2975.36, r:    2975.36
UM TTTSOLUTION  6:  13 82(sub) 84(all), mI(41, 2)    6.55    8.02   18.87  89.97  93.20  89.76 pr:    494.98, r:     989.95
UM TTTSOLUTION  7:  14 84(sub) 84(all), mI(25, 2)    6.55   24.08   18.90  89.81  93.18  89.79 pr:   1487.93, r:    2975.85
Peak table: 90(sub) 90(all)
Best cell:    81 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.31   106.32    89.75 prim:    991.84, red:    1983.69
UM TTTSOLUTION  1:  15 81(sub) 90(all), mC(39, 2)   19.64    8.04   13.10  90.31 106.32  89.75 pr:    991.84, r:    1983.69
UM TTTSOLUTION  2:  16 82(sub) 90(all), mC(29, 2)   14.56   27.35   17.86  90.63 102.31  89.17 pr:   3472.78, r:    6945.57
UM TTTSOLUTION  3:  17 83(sub) 90(all), aP(31, 0)   10.38   10.63   20.68  82.44  78.42  62.65 pr:   1983.88, r:    1983.88
UM TTTSOLUTION  4:  18 82(sub) 90(all), aP(31, 0)   10.92   15.34   15.58  75.34  79.81  83.89 pr:   2481.07, r:    2481.07
UM TTTSOLUTION  5:  19 87(sub) 88(all), aP(31, 0)   10.63   13.10   22.49  80.07  89.31  74.90 pr:   2975.36, r:    2975.36
UM TTTSOLUTION  6:  20 82(sub) 84(all), mI(41, 2)    6.55    8.02   18.87  89.97  93.20  89.76 pr:    494.98, r:     989.95
UM TTTSOLUTION  7:  21 84(sub) 84(all), mI(25, 2)    6.55   24.08   18.90  89.81  93.18  89.79 pr:   1487.93, r:    2975.85
Peak table: 90(sub) 90(all)
Best cell:    81 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.31   106.32    89.75 prim:    991.84, red:    1983.69
UM TTTSOLUTION  1:  22 81(sub) 90(all), mC(39, 2)   19.64    8.04   13.10  90.31 106.32  89.75 pr:    991.84, r:    1983.69
UM TTTSOLUTION  2:  23 82(sub) 90(all), mC(29, 2)   14.56   27.35   17.86  90.63 102.31  89.17 pr:   3472.78, r:    6945.57
UM TTTSOLUTION  3:  24 83(sub) 90(all), aP(31, 0)   10.38   10.63   20.68  82.44  78.42  62.65 pr:   1983.88, r:    1983.88
UM TTTSOLUTION  4:  25 82(sub) 90(all), aP(31, 0)   10.92   15.34   15.58  75.34  79.81  83.89 pr:   2481.07, r:    2481.07
UM TTTSOLUTION  5:  26 87(sub) 88(all), aP(31, 0)   10.63   13.10   22.49  80.07  89.31  74.90 pr:   2975.36, r:    2975.36
UM TTTSOLUTION  6:  27 82(sub) 84(all), mI(41, 2)    6.55    8.02   18.87  89.97  93.20  89.76 pr:    494.98, r:     989.95
UM TTTSOLUTION  7:  28 84(sub) 84(all), mI(25, 2)    6.55   24.08   18.90  89.81  93.18  89.79 pr:   1487.93, r:    2975.85
Peak table: 90(sub) 90(all)
Best cell:    81 indexed, Niggli mC(39, 2):    19.64     8.04    13.10    90.31   106.32    89.75 prim:    991.84, red:    1983.69
Make subset: 0.00001
Make T-vectors: 0.00400
Make unit cell: 0.06691
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
      -0.002409   -0.002125   -0.001256   (  0.000002    0.000007    0.000002 )
       0.002336   -0.000346   -0.001180   (  0.000002    0.000007    0.000002 )
       0.000501   -0.001569    0.001008   (  0.000002    0.000006    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.031(16) 10.597(15)  13.10(2)        
      104.95(13)  90.23(14)  112.05(15) 
      V = 992(3) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
      -0.002406   -0.002123   -0.001256   (  0.000010    0.000004    0.000001 )
       0.002341   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000500   -0.001569    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.031(16) 10.597(15)  13.10(2)        
      104.95(13)  90.23(14)  112.05(15) 
      V = 992(3) 
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
      -0.002406   -0.002123   -0.001256   (  0.000010    0.000004    0.000001 )
       0.002341   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000500   -0.001569    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.031(16) 10.597(15)  13.10(2)        
      104.95(13)  90.23(14)  112.05(15) 
      V = 992(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 90 obs out of 90 (total:90,skipped:0) (100.00%)
   UB - matrix:
      -0.002406   -0.002123   -0.001256   (  0.000010    0.000004    0.000001 )
       0.002341   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000500   -0.001569    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.031(16) 10.597(15)  13.10(2)        
      104.95(13)  90.23(14)  112.05(15) 
      V = 992(3) 
   No constraint
   UB - matrix:
       0.001061    0.001344    0.001256   (  0.000002    0.000008    0.000001 )
       0.000172   -0.002512    0.001180   (  0.000002    0.000007    0.000001 )
       0.000785   -0.001284   -0.001008   (  0.000001    0.000005    0.000001 )
   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:
       0.001061    0.001344    0.001256   (  0.000002    0.000008    0.000001 )
       0.000172   -0.002512    0.001180   (  0.000002    0.000007    0.000001 )
       0.000785   -0.001284   -0.001008   (  0.000001    0.000005    0.000001 )
   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 90 obs out of 90 (total:90,skipped:0) (100.00%)
    unit cell:
      19.64(2)    8.031(13) 13.097(18)       
      90.23(12) 106.26(11)  89.78(12)  
      V = 1984(5) 
    unit cell:
      19.60(3)   8.04(4) 13.115(6)       
      90.0     106.19(8) 90.0      
      V = 1984(10) 
   No constraint
   UB - matrix:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002526    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001281   -0.001007   (  0.000001    0.000006    0.000001 )
   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:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002526    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001281   -0.001007   (  0.000001    0.000006    0.000001 )
   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 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
      19.62(2)    8.011(13) 13.099(18)       
      89.95(12) 106.16(11)  89.91(11)  
      V = 1978(5) 
    unit cell:
      19.62(2)   8.00(3) 13.116(5)       
      90.0     106.17(6) 90.0      
      V = 1978(7) 
   No constraint
   UB - matrix:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002526    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001281   -0.001007   (  0.000001    0.000006    0.000001 )
   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:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002526    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001281   -0.001007   (  0.000001    0.000006    0.000001 )
   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 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
      19.62(2)    8.011(13) 13.099(18)       
      89.95(12) 106.16(11)  89.91(11)  
      V = 1978(5) 
    unit cell:
      19.62(2)   8.00(3) 13.116(5)       
      90.0     106.17(6) 90.0      
      V = 1978(7) 
   No constraint
   UB - matrix:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002526    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001281   -0.001007   (  0.000001    0.000006    0.000001 )
   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:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002526    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001281   -0.001007   (  0.000001    0.000006    0.000001 )
   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 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
      19.62(2)    8.011(13) 13.099(18)       
      89.95(12) 106.16(11)  89.91(11)  
      V = 1978(5) 
    unit cell:
      19.62(2)   8.00(3) 13.116(5)       
      90.0     106.17(6) 90.0      
      V = 1978(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:08 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:08 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: 557 peaks in the peak location table
557 peak locations are merged to 119 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 119 unindexed peaks to the CrysAlis peak table (119 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:08 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...
96 peak differences on 81 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743368!
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 92(sub) 96(all), mI(39, 2)   13.10    8.03   19.63  90.14 106.27  89.75 pr:    990.53, r:    1981.05
UM TTTSOLUTION  2:   2 92(sub) 96(all), aP(44, 0)   10.92   13.82   15.39 114.98  95.93 104.42 pr:   1981.05, r:    1981.05
UM TTTSOLUTION  3:   3 94(sub) 96(all), aP(44, 0)   10.92   13.82   17.36  90.67 102.06 104.42 pr:   2476.73, r:    2476.73
UM TTTSOLUTION  4:   4 93(sub) 90(all), mI(41, 2)    6.55    8.03   18.88  89.92  93.19  89.76 pr:    495.44, r:     990.88
UM TTTSOLUTION  5:   5 94(sub) 86(all), mC(27, 2)   20.32    8.03   19.65  90.24 111.96  89.99 pr:   1486.04, r:    2972.08
Peak table: 96(sub) 96(all)
Best cell:    92 indexed, Niggli mI(39, 2):    13.10     8.03    19.63    90.14   106.27    89.75 prim:    990.53, red:    1981.05
UM TTTSOLUTION  1:   6 92(sub) 96(all), mI(39, 2)   13.10    8.03   19.63  90.14 106.27  89.75 pr:    990.53, r:    1981.05
UM TTTSOLUTION  2:   7 92(sub) 96(all), aP(44, 0)   10.92   13.82   15.39 114.98  95.93 104.42 pr:   1981.05, r:    1981.05
UM TTTSOLUTION  3:   8 94(sub) 96(all), aP(44, 0)   10.92   13.82   17.36  90.67 102.06 104.42 pr:   2476.73, r:    2476.73
UM TTTSOLUTION  4:   9 93(sub) 90(all), mI(41, 2)    6.55    8.03   18.88  89.92  93.19  89.76 pr:    495.44, r:     990.88
UM TTTSOLUTION  5:  10 94(sub) 86(all), mC(27, 2)   20.32    8.03   19.65  90.24 111.96  89.99 pr:   1486.04, r:    2972.08
Peak table: 96(sub) 96(all)
Best cell:    92 indexed, Niggli mI(39, 2):    13.10     8.03    19.63    90.14   106.27    89.75 prim:    990.53, red:    1981.05
UM TTTSOLUTION  1:  11 92(sub) 96(all), mI(39, 2)   13.10    8.03   19.63  90.14 106.27  89.75 pr:    990.53, r:    1981.05
UM TTTSOLUTION  2:  12 92(sub) 96(all), aP(44, 0)   10.92   13.82   15.39 114.98  95.93 104.42 pr:   1981.05, r:    1981.05
UM TTTSOLUTION  3:  13 94(sub) 96(all), aP(44, 0)   10.92   13.82   17.36  90.67 102.06 104.42 pr:   2476.73, r:    2476.73
UM TTTSOLUTION  4:  14 93(sub) 90(all), mI(41, 2)    6.55    8.03   18.88  89.92  93.19  89.76 pr:    495.44, r:     990.88
UM TTTSOLUTION  5:  15 94(sub) 86(all), mC(27, 2)   20.32    8.03   19.65  90.24 111.96  89.99 pr:   1486.04, r:    2972.08
Peak table: 96(sub) 96(all)
Best cell:    92 indexed, Niggli mI(39, 2):    13.10     8.03    19.63    90.14   106.27    89.75 prim:    990.53, red:    1981.05
UM TTTSOLUTION  1:  16 92(sub) 96(all), mI(39, 2)   13.10    8.03   19.63  90.14 106.27  89.75 pr:    990.53, r:    1981.05
UM TTTSOLUTION  2:  17 92(sub) 96(all), aP(44, 0)   10.92   13.82   15.39 114.98  95.93 104.42 pr:   1981.05, r:    1981.05
UM TTTSOLUTION  3:  18 94(sub) 96(all), aP(44, 0)   10.92   13.82   17.36  90.67 102.06 104.42 pr:   2476.73, r:    2476.73
UM TTTSOLUTION  4:  19 93(sub) 90(all), mI(41, 2)    6.55    8.03   18.88  89.92  93.19  89.76 pr:    495.44, r:     990.88
UM TTTSOLUTION  5:  20 94(sub) 86(all), mC(27, 2)   20.32    8.03   19.65  90.24 111.96  89.99 pr:   1486.04, r:    2972.08
Peak table: 96(sub) 96(all)
Best cell:    92 indexed, Niggli mI(39, 2):    13.10     8.03    19.63    90.14   106.27    89.75 prim:    990.53, red:    1981.05
Make subset: 0.00000
Make T-vectors: 0.00400
Make unit cell: 0.04947
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
       0.000287   -0.002125    0.000193   (  0.000002    0.000007    0.000001 )
      -0.002684   -0.000343    0.001008   (  0.000002    0.000007    0.000001 )
      -0.002069   -0.001570   -0.001793   (  0.000001    0.000006    0.000001 )
   M - matrix:
       0.000012    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:
        8.026(11) 10.924(19)  13.098(14)       
      110.26(13)  90.24(10)  111.55(14)  
      V = 991(2) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
       0.000286   -0.002124    0.000194   (  0.000006    0.000003    0.000002 )
      -0.002685   -0.000343    0.001008   (  0.000005    0.000003    0.000002 )
      -0.002068   -0.001570   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.026(11) 10.924(19)  13.098(14)       
      110.26(13)  90.24(10)  111.55(14)  
      V = 991(2) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
       0.000286   -0.002124    0.000194   (  0.000006    0.000003    0.000002 )
      -0.002685   -0.000343    0.001008   (  0.000005    0.000003    0.000002 )
      -0.002068   -0.001570   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.026(11) 10.924(19)  13.098(14)       
      110.26(13)  90.24(10)  111.55(14)  
      V = 991(2) 
UM TTT INFO: Smaller volume found! Before: 990.69 after: 495.35
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002511   -0.002410   -0.002124   (  0.000006    0.000003    0.000002 )
      -0.002359    0.002342   -0.000343   (  0.000005    0.000003    0.000002 )
       0.002016    0.000498   -0.001570   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.026(14) 10.595(13)       
      112.11(14)  104.95(12)  90.24(13)  
      V = 495(1) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  16 96(sub) 96(all), mI(41, 2)    6.55    8.03   18.88  89.93  93.19  89.76 pr:    495.35, r:     990.69
Primitive unit cell refinement
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002511   -0.002410   -0.002124   (  0.000006    0.000003    0.000002 )
      -0.002359    0.002342   -0.000343   (  0.000005    0.000003    0.000002 )
       0.002016    0.000498   -0.001570   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.026(14) 10.595(13)       
      112.11(14)  104.95(12)  90.24(13)  
      V = 495(1) 
   No constraint
   UB - matrix:
      -0.001450    0.001343    0.001061   (  0.000002    0.000006    0.000001 )
      -0.002189   -0.002518    0.000170   (  0.000002    0.000006    0.000002 )
       0.002801   -0.001288    0.000784   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001450    0.001343    0.001061   (  0.000002    0.000006    0.000001 )
      -0.002189   -0.002518    0.000170   (  0.000002    0.000006    0.000002 )
       0.002801   -0.001288    0.000784   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 90 obs out of 96 (total:96,skipped:0) (93.75%)
    unit cell:
       6.549(8)  8.017(12) 18.91(2)        
      89.83(11) 93.20(10)  89.80(11) 
      V = 991(2) 
    unit cell:
       6.564(2)  7.99(3) 18.92(2)       
      90.0      93.29(5) 90.0     
      V = 991(4) 
   No constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002524    0.000168   (  0.000002    0.000007    0.000002 )
       0.002801   -0.001276    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002524    0.000168   (  0.000002    0.000007    0.000002 )
       0.002801   -0.001276    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
    unit cell:
       6.549(8)  8.020(12) 18.87(2)        
      89.93(11) 93.32(10)  90.08(12) 
      V = 990(2) 
    unit cell:
       6.552(2)  8.03(2) 18.848(19)       
      90.0      93.34(5) 90.0       
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002524    0.000168   (  0.000002    0.000007    0.000002 )
       0.002801   -0.001276    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002524    0.000168   (  0.000002    0.000007    0.000002 )
       0.002801   -0.001276    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
    unit cell:
       6.549(8)  8.020(12) 18.87(2)        
      89.93(11) 93.32(10)  90.08(12) 
      V = 990(2) 
    unit cell:
       6.552(2)  8.03(2) 18.848(19)       
      90.0      93.34(5) 90.0       
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002524    0.000168   (  0.000002    0.000007    0.000002 )
       0.002801   -0.001276    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001340    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002524    0.000168   (  0.000002    0.000007    0.000002 )
       0.002801   -0.001276    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 119 obs out of 119 (total:119,skipped:0) (100.00%)
    unit cell:
       6.549(8)  8.020(12) 18.87(2)        
      89.93(11) 93.32(10)  90.08(12) 
      V = 990(2) 
    unit cell:
       6.552(2)  8.03(2) 18.848(19)       
      90.0      93.34(5) 90.0       
      V = 990(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:08 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:08 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: 561 peaks in the peak location table
561 peak locations are merged to 120 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 120 unindexed peaks to the CrysAlis peak table (120 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:08 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...
94 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 1726743368!
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 90(sub) 94(all), mC(39, 2)   19.62    8.02   13.10  90.20 106.24  89.97 pr:    988.51, r:    1977.02
UM TTTSOLUTION  2:   2 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:   3 80(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.23 100.99 103.79 pr:   2470.37, r:    2470.37
UM TTTSOLUTION  4:   4 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  5:   5 81(sub) 92(all), aP(31, 0)   10.60   13.10   22.28  82.74  86.04  75.07 pr:   2960.68, r:    2960.68
UM TTTSOLUTION  6:   6 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  7:   7 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.02    13.10    90.20   106.24    89.97 prim:    988.51, red:    1977.02
UM TTTSOLUTION  1:   8 90(sub) 94(all), mC(39, 2)   19.62    8.02   13.10  90.20 106.24  89.97 pr:    988.51, r:    1977.02
UM TTTSOLUTION  2:   9 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:  10 80(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.23 100.99 103.79 pr:   2470.37, r:    2470.37
UM TTTSOLUTION  4:  11 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  12 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  6:  13 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  7:  14 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.02    13.10    90.20   106.24    89.97 prim:    988.51, red:    1977.02
UM TTTSOLUTION  1:  15 90(sub) 94(all), mC(39, 2)   19.62    8.02   13.10  90.20 106.24  89.97 pr:    988.51, r:    1977.02
UM TTTSOLUTION  2:  16 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:  17 80(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.23 100.99 103.79 pr:   2470.37, r:    2470.37
UM TTTSOLUTION  4:  18 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  19 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  6:  20 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  7:  21 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.02    13.10    90.20   106.24    89.97 prim:    988.51, red:    1977.02
UM TTTSOLUTION  1:  22 90(sub) 94(all), mC(39, 2)   19.62    8.02   13.10  90.20 106.24  89.97 pr:    988.51, r:    1977.02
UM TTTSOLUTION  2:  23 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:  24 80(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.23 100.99 103.79 pr:   2470.37, r:    2470.37
UM TTTSOLUTION  4:  25 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  26 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  6:  27 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  7:  28 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.02    13.10    90.20   106.24    89.97 prim:    988.51, red:    1977.02
Make subset: 0.00000
Make T-vectors: 0.00423
Make unit cell: 0.06034
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002416   -0.002126   -0.001255   (  0.000002    0.000007    0.000002 )
       0.002346   -0.000341   -0.001180   (  0.000002    0.000007    0.000002 )
       0.000497   -0.001570    0.001008   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.021(15) 10.596(14)  13.10(2)        
      104.95(12)  90.22(14)  112.11(15) 
      V = 990(3) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002411   -0.002124   -0.001256   (  0.000010    0.000004    0.000001 )
       0.002344   -0.000342   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.021(15) 10.596(14)  13.10(2)        
      104.95(12)  90.22(14)  112.11(15) 
      V = 990(3) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002411   -0.002124   -0.001256   (  0.000010    0.000004    0.000001 )
       0.002344   -0.000342   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.021(15) 10.596(14)  13.10(2)        
      104.95(12)  90.22(14)  112.11(15) 
      V = 990(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002411   -0.002124   -0.001256   (  0.000010    0.000004    0.000001 )
       0.002344   -0.000342   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.021(15) 10.596(14)  13.10(2)        
      104.95(12)  90.22(14)  112.11(15) 
      V = 990(3) 
   No constraint
   UB - matrix:
       0.001062    0.001349    0.001256   (  0.000002    0.000008    0.000001 )
       0.000171   -0.002515    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001284   -0.001008   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001349    0.001256   (  0.000002    0.000008    0.000001 )
       0.000171   -0.002515    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001284   -0.001008   (  0.000001    0.000005    0.000001 )
   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 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.021(12) 13.097(17)       
      90.22(11) 106.26(11)  89.87(11)  
      V = 1980(5) 
    unit cell:
      19.59(3)   8.03(4) 13.107(6)       
      90.0     106.19(8) 90.0      
      V = 1980(10) 
   No constraint
   UB - matrix:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002524    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001276   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002524    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001276   -0.001007   (  0.000001    0.000005    0.000001 )
   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 120 obs out of 120 (total:120,skipped:0) (100.00%)
    unit cell:
      19.62(2)    8.020(12) 13.099(17)       
      89.92(12) 106.15(11)  89.96(11)  
      V = 1979(5) 
    unit cell:
      19.59(2)   8.03(2) 13.104(5)       
      90.0     106.16(5) 90.0      
      V = 1979(6) 
   No constraint
   UB - matrix:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002524    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001276   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002524    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001276   -0.001007   (  0.000001    0.000005    0.000001 )
   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 120 obs out of 120 (total:120,skipped:0) (100.00%)
    unit cell:
      19.62(2)    8.020(12) 13.099(17)       
      89.92(12) 106.15(11)  89.96(11)  
      V = 1979(5) 
    unit cell:
      19.59(2)   8.03(2) 13.104(5)       
      90.0     106.16(5) 90.0      
      V = 1979(6) 
   No constraint
   UB - matrix:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002524    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001276   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001340    0.001255   (  0.000002    0.000007    0.000001 )
       0.000168   -0.002524    0.001179   (  0.000002    0.000007    0.000001 )
       0.000786   -0.001276   -0.001007   (  0.000001    0.000005    0.000001 )
   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 120 obs out of 120 (total:120,skipped:0) (100.00%)
    unit cell:
      19.62(2)    8.020(12) 13.099(17)       
      89.92(12) 106.15(11)  89.96(11)  
      V = 1979(5) 
    unit cell:
      19.59(2)   8.03(2) 13.104(5)       
      90.0     106.16(5) 90.0      
      V = 1979(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:08 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:08 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: 565 peaks in the peak location table
565 peak locations are merged to 123 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 123 unindexed peaks to the CrysAlis peak table (123 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:09 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...
100 peak differences on 83 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743369!
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 96(sub) 96(all), mI(39, 2)   13.09    8.04   19.69  89.52 106.22  90.10 pr:    994.98, r:    1989.97
UM TTTSOLUTION  2:   2 93(sub) 98(all), aP(44, 0)   10.37   14.61   23.75  93.67  93.65 103.29 pr:   3481.95, r:    3481.95
UM TTTSOLUTION  3:   3 92(sub) 100(all), aP(44, 0)   10.38   14.59   17.85 102.32 101.02 103.38 pr:   2485.57, r:    2485.57
UM TTTSOLUTION  4:   4 96(sub) 96(all), mC(14, 2)   13.09   16.01   19.66  90.26 106.19  89.88 pr:   1979.64, r:    3959.29
UM TTTSOLUTION  5:   5 96(sub) 94(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.19  89.89 pr:    495.79, r:     991.57
UM TTTSOLUTION  6:   6 95(sub) 94(all), aP(31, 0)   10.35   15.33   18.91  87.13  88.14  82.12 pr:   2969.39, r:    2969.39
UM TTTSOLUTION  7:   7 86(sub) 92(all), mC(27, 2)   20.40    8.03   19.63  89.98 111.93  89.52 pr:   1491.11, r:    2982.23
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.09     8.04    19.69    89.52   106.22    90.10 prim:    994.98, red:    1989.97
UM TTTSOLUTION  1:   8 96(sub) 96(all), mI(39, 2)   13.09    8.04   19.69  89.52 106.22  90.10 pr:    994.98, r:    1989.97
UM TTTSOLUTION  2:   9 93(sub) 98(all), aP(44, 0)   10.37   14.61   23.75  93.67  93.65 103.29 pr:   3481.95, r:    3481.95
UM TTTSOLUTION  3:  10 92(sub) 100(all), aP(44, 0)   10.38   14.59   17.85 102.32 101.02 103.38 pr:   2485.57, r:    2485.57
UM TTTSOLUTION  4:  11 96(sub) 96(all), mC(14, 2)   13.09   16.01   19.66  90.26 106.19  89.88 pr:   1979.64, r:    3959.29
UM TTTSOLUTION  5:  12 94(sub) 96(all), mI(25, 2)   13.10   24.09   19.67  89.63 106.23  90.13 pr:   2979.36, r:    5958.71
UM TTTSOLUTION  6:  13 96(sub) 94(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.19  89.89 pr:    495.79, r:     991.57
UM TTTSOLUTION  7:  14 95(sub) 94(all), mI(25, 2)    6.55   24.07   18.90  89.75  93.19  89.89 pr:   1487.58, r:    2975.16
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.09     8.04    19.69    89.52   106.22    90.10 prim:    994.98, red:    1989.97
UM TTTSOLUTION  1:  15 96(sub) 96(all), mI(39, 2)   13.09    8.04   19.69  89.52 106.22  90.10 pr:    994.98, r:    1989.97
UM TTTSOLUTION  2:  16 93(sub) 98(all), aP(44, 0)   10.37   14.61   23.75  93.67  93.65 103.29 pr:   3481.95, r:    3481.95
UM TTTSOLUTION  3:  17 92(sub) 100(all), aP(44, 0)   10.38   14.59   17.85 102.32 101.02 103.38 pr:   2485.57, r:    2485.57
UM TTTSOLUTION  4:  18 96(sub) 96(all), mC(14, 2)   13.09   16.01   19.66  90.26 106.19  89.88 pr:   1979.64, r:    3959.29
UM TTTSOLUTION  5:  19 94(sub) 96(all), mI(25, 2)   13.10   24.09   19.67  89.63 106.23  90.13 pr:   2979.36, r:    5958.71
UM TTTSOLUTION  6:  20 96(sub) 94(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.19  89.89 pr:    495.79, r:     991.57
UM TTTSOLUTION  7:  21 95(sub) 94(all), mI(25, 2)    6.55   24.07   18.90  89.75  93.19  89.89 pr:   1487.58, r:    2975.16
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.09     8.04    19.69    89.52   106.22    90.10 prim:    994.98, red:    1989.97
UM TTTSOLUTION  1:  22 96(sub) 96(all), mI(39, 2)   13.09    8.04   19.69  89.52 106.22  90.10 pr:    994.98, r:    1989.97
UM TTTSOLUTION  2:  23 93(sub) 98(all), aP(44, 0)   10.37   14.61   23.75  93.67  93.65 103.29 pr:   3481.95, r:    3481.95
UM TTTSOLUTION  3:  24 92(sub) 100(all), aP(44, 0)   10.38   14.59   17.85 102.32 101.02 103.38 pr:   2485.57, r:    2485.57
UM TTTSOLUTION  4:  25 96(sub) 96(all), mC(14, 2)   13.09   16.01   19.66  90.26 106.19  89.88 pr:   1979.64, r:    3959.29
UM TTTSOLUTION  5:  26 94(sub) 96(all), mI(25, 2)   13.10   24.09   19.67  89.63 106.23  90.13 pr:   2979.36, r:    5958.71
UM TTTSOLUTION  6:  27 96(sub) 94(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.19  89.89 pr:    495.79, r:     991.57
UM TTTSOLUTION  7:  28 95(sub) 94(all), mI(25, 2)    6.55   24.07   18.90  89.75  93.19  89.89 pr:   1487.58, r:    2975.16
Peak table: 100(sub) 100(all)
Best cell:    96 indexed, Niggli mI(39, 2):    13.09     8.04    19.69    89.52   106.22    90.10 prim:    994.98, red:    1989.97
Make subset: 0.00000
Make T-vectors: 0.00495
Make unit cell: 0.06064
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002386    0.002116    0.000198   (  0.000002    0.000007    0.000001 )
       0.002345    0.000342    0.001009   (  0.000002    0.000007    0.000001 )
       0.000503    0.001568   -0.001792   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000012   -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:
       8.024(14) 10.923(19) 13.096(19)       
      69.60(15)  89.90(13)  68.65(16)  
      V = 992(3) 
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002398    0.002121    0.000195   (  0.000009    0.000003    0.000002 )
       0.002348    0.000341    0.001010   (  0.000007    0.000003    0.000001 )
       0.000501    0.001568   -0.001792   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.024(14) 10.923(19) 13.096(19)       
      69.60(15)  89.90(13)  68.65(16)  
      V = 992(3) 
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002398    0.002121    0.000195   (  0.000009    0.000003    0.000002 )
       0.002348    0.000341    0.001010   (  0.000007    0.000003    0.000001 )
       0.000501    0.001568   -0.001792   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.024(14) 10.923(19) 13.096(19)       
      69.60(15)  89.90(13)  68.65(16)  
      V = 992(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 100 obs out of 100 (total:100,skipped:0) (100.00%)
   UB - matrix:
      -0.002398    0.002121    0.000195   (  0.000009    0.000003    0.000002 )
       0.002348    0.000341    0.001010   (  0.000007    0.000003    0.000001 )
       0.000501    0.001568   -0.001792   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.024(14) 10.923(19) 13.096(19)       
      69.60(15)  89.90(13)  68.65(16)  
      V = 992(3) 
   No constraint
   UB - matrix:
      -0.001256   -0.001337   -0.001061   (  0.000001    0.000007    0.000002 )
      -0.001180    0.002519   -0.000170   (  0.000001    0.000006    0.000001 )
       0.001008    0.001285   -0.000784   (  0.000001    0.000005    0.000001 )
   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:
      -0.001256   -0.001337   -0.001061   (  0.000001    0.000007    0.000002 )
      -0.001180    0.002519   -0.000170   (  0.000001    0.000006    0.000001 )
       0.001008    0.001285   -0.000784   (  0.000001    0.000005    0.000001 )
   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 100 obs out of 100 (total:100,skipped:0) (100.00%)
    unit cell:
      13.096(16)   8.024(11) 19.66(2)        
      89.73(10)  106.23(10)  90.10(10) 
      V = 1983(4) 
    unit cell:
      13.128(6)   8.01(3) 19.64(3)       
      90.0      106.21(7) 90.0     
      V = 1983(7) 
   No constraint
   UB - matrix:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000007    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000006    0.000001 )
       0.001007    0.001278   -0.000786   (  0.000001    0.000005    0.000001 )
   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:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000007    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000006    0.000001 )
       0.001007    0.001278   -0.000786   (  0.000001    0.000005    0.000001 )
   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 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
      13.100(17)   8.018(12) 19.63(2)        
      89.91(10)  106.16(10)  89.91(11) 
      V = 1980(4) 
    unit cell:
      13.116(5)   8.01(2) 19.63(2)       
      90.0      106.19(5) 90.0     
      V = 1980(5) 
   No constraint
   UB - matrix:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000007    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000006    0.000001 )
       0.001007    0.001278   -0.000786   (  0.000001    0.000005    0.000001 )
   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:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000007    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000006    0.000001 )
       0.001007    0.001278   -0.000786   (  0.000001    0.000005    0.000001 )
   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 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
      13.100(17)   8.018(12) 19.63(2)        
      89.91(10)  106.16(10)  89.91(11) 
      V = 1980(4) 
    unit cell:
      13.116(5)   8.01(2) 19.63(2)       
      90.0      106.19(5) 90.0     
      V = 1980(5) 
   No constraint
   UB - matrix:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000007    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000006    0.000001 )
       0.001007    0.001278   -0.000786   (  0.000001    0.000005    0.000001 )
   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:
      -0.001255   -0.001338   -0.001062   (  0.000001    0.000007    0.000002 )
      -0.001179    0.002525   -0.000168   (  0.000001    0.000006    0.000001 )
       0.001007    0.001278   -0.000786   (  0.000001    0.000005    0.000001 )
   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 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
      13.100(17)   8.018(12) 19.63(2)        
      89.91(10)  106.16(10)  89.91(11) 
      V = 1980(4) 
    unit cell:
      13.116(5)   8.01(2) 19.63(2)       
      90.0      106.19(5) 90.0     
      V = 1980(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:09 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:09 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: 570 peaks in the peak location table
570 peak locations are merged to 123 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 123 unindexed peaks to the CrysAlis peak table (123 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:09 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...
94 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 1726743369!
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 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:   2 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:   3 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  4:   4 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
UM TTTSOLUTION  1:   5 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:   6 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:   7 88(sub) 94(all), aP(31, 0)   10.93   15.38   15.51  75.24  79.69  84.04 pr:   2474.93, r:    2474.93
UM TTTSOLUTION  4:   8 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:   9 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  6:  10 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
UM TTTSOLUTION  1:  11 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:  12 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:  13 88(sub) 94(all), aP(31, 0)   10.93   15.38   15.51  75.24  79.69  84.04 pr:   2474.93, r:    2474.93
UM TTTSOLUTION  4:  14 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  15 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  6:  16 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
UM TTTSOLUTION  1:  17 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:  18 86(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.05  93.72 pr:   1980.29, r:    1980.29
UM TTTSOLUTION  3:  19 88(sub) 94(all), aP(31, 0)   10.93   15.38   15.51  75.24  79.69  84.04 pr:   2474.93, r:    2474.93
UM TTTSOLUTION  4:  20 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  21 92(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
UM TTTSOLUTION  6:  22 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
Make subset: 0.00000
Make T-vectors: 0.00405
Make unit cell: 0.05249
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.000287   -0.002125    0.000193   (  0.000001    0.000007    0.000002 )
      -0.002686   -0.000342    0.001009   (  0.000001    0.000006    0.000001 )
      -0.002069   -0.001569   -0.001793   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000012    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:
        8.021(11) 10.92(2)   13.097(15)       
      110.27(13)  90.22(10) 111.52(15)  
      V = 990(2) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.000287   -0.002124    0.000193   (  0.000006    0.000004    0.000002 )
      -0.002686   -0.000342    0.001009   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001570   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.021(11) 10.92(2)   13.097(15)       
      110.27(13)  90.22(10) 111.52(15)  
      V = 990(2) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.000287   -0.002124    0.000193   (  0.000006    0.000004    0.000002 )
      -0.002686   -0.000342    0.001009   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001570   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.021(11) 10.92(2)   13.097(15)       
      110.27(13)  90.22(10) 111.52(15)  
      V = 990(2) 
UM TTT INFO: Smaller volume found! Before: 989.98 after: 494.99
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002511   -0.002411   -0.002124   (  0.000006    0.000004    0.000002 )
      -0.002360    0.002344   -0.000342   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001570   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.021(15) 10.596(14)       
      112.11(15)  104.95(12)  90.22(14)  
      V = 495(1) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  17 94(sub) 94(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
Primitive unit cell refinement
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002511   -0.002411   -0.002124   (  0.000006    0.000004    0.000002 )
      -0.002360    0.002344   -0.000342   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001570   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.021(15) 10.596(14)       
      112.11(15)  104.95(12)  90.22(14)  
      V = 495(1) 
   No constraint
   UB - matrix:
      -0.001450    0.001344    0.001061   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002521    0.000169   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001289    0.000783   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001450    0.001344    0.001061   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002521    0.000169   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001289    0.000783   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 88 obs out of 94 (total:94,skipped:0) (93.62%)
    unit cell:
       6.548(8)  8.010(12) 18.91(2)        
      89.85(11) 93.20(10)  89.82(11) 
      V = 990(2) 
    unit cell:
       6.562(2)  7.99(3) 18.92(2)       
      90.0      93.29(5) 90.0     
      V = 990(4) 
   No constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.550(8)  8.018(12) 18.88(2)        
      89.88(11) 93.30(10)  90.09(11) 
      V = 990(2) 
    unit cell:
       6.558(2)  8.01(2) 18.880(18)       
      90.0      93.29(5) 90.0       
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.550(8)  8.018(12) 18.88(2)        
      89.88(11) 93.30(10)  90.09(11) 
      V = 990(2) 
    unit cell:
       6.558(2)  8.01(2) 18.880(18)       
      90.0      93.29(5) 90.0       
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000007    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.550(8)  8.018(12) 18.88(2)        
      89.88(11) 93.30(10)  90.09(11) 
      V = 990(2) 
    unit cell:
       6.558(2)  8.01(2) 18.880(18)       
      90.0      93.29(5) 90.0       
      V = 990(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:09 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:09 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: 574 peaks in the peak location table
574 peak locations are merged to 123 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 123 unindexed peaks to the CrysAlis peak table (123 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:09 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...
94 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 1726743369!
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 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:   2 92(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.06  93.72 pr:   1979.97, r:    1979.97
UM TTTSOLUTION  3:   3 83(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.20 100.99 103.85 pr:   2467.73, r:    2467.73
UM TTTSOLUTION  4:   4 74(sub) 94(all), aP(44, 0)   10.91   17.32   17.85 115.09  91.66 101.90 pr:   2962.90, r:    2962.90
UM TTTSOLUTION  5:   5 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  6:   6 90(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.96  93.18  89.77 pr:    494.89, r:     989.77
UM TTTSOLUTION  7:   7 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
UM TTTSOLUTION  1:   8 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:   9 92(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.06  93.72 pr:   1979.97, r:    1979.97
UM TTTSOLUTION  3:  10 83(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.20 100.99 103.85 pr:   2467.73, r:    2467.73
UM TTTSOLUTION  4:  11 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  12 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  6:  13 90(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.96  93.18  89.77 pr:    494.89, r:     989.77
UM TTTSOLUTION  7:  14 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
UM TTTSOLUTION  1:  15 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:  16 92(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.06  93.72 pr:   1979.97, r:    1979.97
UM TTTSOLUTION  3:  17 83(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.20 100.99 103.85 pr:   2467.73, r:    2467.73
UM TTTSOLUTION  4:  18 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  19 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  6:  20 90(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.96  93.18  89.77 pr:    494.89, r:     989.77
UM TTTSOLUTION  7:  21 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
UM TTTSOLUTION  1:  22 90(sub) 94(all), mI(39, 2)   13.10    8.02   19.63  90.12 106.27  89.77 pr:    989.77, r:    1979.54
UM TTTSOLUTION  2:  23 92(sub) 94(all), aP(44, 0)   10.37   10.92   17.86  91.61 101.06  93.72 pr:   1979.97, r:    1979.97
UM TTTSOLUTION  3:  24 83(sub) 94(all), aP(44, 0)   10.36   14.55   17.85 102.20 100.99 103.85 pr:   2467.73, r:    2467.73
UM TTTSOLUTION  4:  25 90(sub) 94(all), aP(44, 0)   10.92   15.39   17.86  95.24  91.62  95.96 pr:   2969.32, r:    2969.32
UM TTTSOLUTION  5:  26 74(sub) 94(all), aP(31, 0)   10.91   17.31   18.85  82.90  86.43  78.14 pr:   3454.31, r:    3454.31
UM TTTSOLUTION  6:  27 90(sub) 88(all), mI(41, 2)    6.55    8.02   18.88  89.96  93.18  89.77 pr:    494.89, r:     989.77
UM TTTSOLUTION  7:  28 92(sub) 84(all), mC(27, 2)   20.32    8.02   19.65  90.22 111.96  89.98 pr:   1484.98, r:    2969.95
Peak table: 94(sub) 94(all)
Best cell:    90 indexed, Niggli mI(39, 2):    13.10     8.02    19.63    90.12   106.27    89.77 prim:    989.77, red:    1979.54
Make subset: 0.00000
Make T-vectors: 0.00374
Make unit cell: 0.08161
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.000287   -0.002125    0.000193   (  0.000002    0.000007    0.000002 )
      -0.002686   -0.000342    0.001009   (  0.000002    0.000006    0.000001 )
      -0.002069   -0.001569   -0.001793   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000012    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:
        8.021(11) 10.92(2)   13.097(15)       
      110.27(13)  90.22(10) 111.52(15)  
      V = 990(2) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.000287   -0.002124    0.000193   (  0.000006    0.000004    0.000002 )
      -0.002686   -0.000342    0.001009   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001570   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.021(11) 10.92(2)   13.097(15)       
      110.27(13)  90.22(10) 111.52(15)  
      V = 990(2) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.000287   -0.002124    0.000193   (  0.000006    0.000004    0.000002 )
      -0.002686   -0.000342    0.001009   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001570   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.021(11) 10.92(2)   13.097(15)       
      110.27(13)  90.22(10) 111.52(15)  
      V = 990(2) 
UM TTT INFO: Smaller volume found! Before: 989.98 after: 494.99
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002511   -0.002411   -0.002124   (  0.000006    0.000004    0.000002 )
      -0.002360    0.002344   -0.000342   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001570   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.021(15) 10.596(14)       
      112.11(15)  104.95(12)  90.22(14)  
      V = 495(1) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  22 94(sub) 94(all), mI(41, 2)    6.55    8.02   18.88  89.94  93.19  89.78 pr:    494.99, r:     989.98
Primitive unit cell refinement
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
      -0.002511   -0.002411   -0.002124   (  0.000006    0.000004    0.000002 )
      -0.002360    0.002344   -0.000342   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001570   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.021(15) 10.596(14)       
      112.11(15)  104.95(12)  90.22(14)  
      V = 495(1) 
   No constraint
   UB - matrix:
      -0.001450    0.001344    0.001061   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002521    0.000169   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001289    0.000783   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001450    0.001344    0.001061   (  0.000002    0.000007    0.000002 )
      -0.002190   -0.002521    0.000169   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001289    0.000783   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 88 obs out of 94 (total:94,skipped:0) (93.62%)
    unit cell:
       6.548(8)  8.010(12) 18.91(2)        
      89.85(11) 93.20(10)  89.82(11) 
      V = 990(2) 
    unit cell:
       6.562(2)  7.99(3) 18.92(2)       
      90.0      93.29(5) 90.0     
      V = 990(4) 
   No constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000006    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000006    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.549(8)  8.018(12) 18.88(2)        
      89.88(11) 93.30(10)  90.09(11) 
      V = 990(2) 
    unit cell:
       6.558(2)  8.008(19) 18.880(18)       
      90.0      93.29(5)   90.0       
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000006    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000006    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.549(8)  8.018(12) 18.88(2)        
      89.88(11) 93.30(10)  90.09(11) 
      V = 990(2) 
    unit cell:
       6.558(2)  8.008(19) 18.880(18)       
      90.0      93.29(5)   90.0       
      V = 990(3) 
   No constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000006    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001448    0.001338    0.001062   (  0.000002    0.000006    0.000002 )
      -0.002191   -0.002525    0.000168   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001278    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 123 obs out of 123 (total:123,skipped:0) (100.00%)
    unit cell:
       6.549(8)  8.018(12) 18.88(2)        
      89.88(11) 93.30(10)  90.09(11) 
      V = 990(2) 
    unit cell:
       6.558(2)  8.008(19) 18.880(18)       
      90.0      93.29(5)   90.0       
      V = 990(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:10 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:10 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: 579 peaks in the peak location table
579 peak locations are merged to 124 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 124 unindexed peaks to the CrysAlis peak table (124 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:10 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...
96 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 1726743370!
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 90(sub) 96(all), mC(39, 2)   19.62    8.01   13.10  90.23 106.29  89.96 pr:    987.89, r:    1975.78
UM TTTSOLUTION  2:   2 87(sub) 96(all), aP(44, 0)   10.92   13.10   15.50 100.08 100.34 110.31 pr:   1976.35, r:    1976.35
UM TTTSOLUTION  3:   3 84(sub) 96(all), aP(31, 0)   13.82   15.37   18.43  82.06  77.54  64.97 pr:   3458.48, r:    3458.48
UM TTTSOLUTION  4:   4 86(sub) 96(all), aP(31, 0)   10.60   17.33   22.75  78.07  88.72  75.48 pr:   3955.55, r:    3955.55
UM TTTSOLUTION  5:   5 94(sub) 94(all), aP(44, 0)   10.37   10.59   22.73  91.38  93.55  97.43 pr:   2469.60, r:    2469.60
UM TTTSOLUTION  6:   6 83(sub) 94(all), aP(31, 0)   13.82   14.56   16.02  73.95  73.30  87.57 pr:   2964.76, r:    2964.76
UM TTTSOLUTION  7:   7 81(sub) 92(all), aP(31, 0)   10.59   21.25   22.26  62.88  86.24  84.52 pr:   4434.88, r:    4434.88
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.01    13.10    90.23   106.29    89.96 prim:    987.89, red:    1975.78
UM TTTSOLUTION  1:   8 90(sub) 96(all), mC(39, 2)   19.62    8.01   13.10  90.23 106.29  89.96 pr:    987.89, r:    1975.78
UM TTTSOLUTION  2:   9 87(sub) 96(all), aP(44, 0)   10.92   13.10   15.50 100.08 100.34 110.31 pr:   1976.35, r:    1976.35
UM TTTSOLUTION  3:  10 84(sub) 96(all), aP(31, 0)   13.82   15.37   18.43  82.06  77.54  64.97 pr:   3458.48, r:    3458.48
UM TTTSOLUTION  4:  11 86(sub) 96(all), aP(31, 0)   10.60   17.33   22.75  78.07  88.72  75.48 pr:   3955.55, r:    3955.55
UM TTTSOLUTION  5:  12 94(sub) 94(all), aP(44, 0)   10.37   10.59   22.73  91.38  93.55  97.43 pr:   2469.60, r:    2469.60
UM TTTSOLUTION  6:  13 83(sub) 94(all), aP(31, 0)   13.82   14.56   16.02  73.95  73.30  87.57 pr:   2964.76, r:    2964.76
UM TTTSOLUTION  7:  14 81(sub) 92(all), aP(31, 0)   10.59   21.25   22.26  62.88  86.24  84.52 pr:   4434.88, r:    4434.88
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.01    13.10    90.23   106.29    89.96 prim:    987.89, red:    1975.78
UM TTTSOLUTION  1:  15 90(sub) 96(all), mC(39, 2)   19.62    8.01   13.10  90.23 106.29  89.96 pr:    987.89, r:    1975.78
UM TTTSOLUTION  2:  16 85(sub) 96(all), aP(31, 0)   10.36   10.62   15.34  88.71  82.17  62.75 pr:   1484.89, r:    1484.89
UM TTTSOLUTION  3:  17 87(sub) 96(all), aP(44, 0)   10.92   13.10   15.50 100.08 100.34 110.31 pr:   1976.35, r:    1976.35
UM TTTSOLUTION  4:  18 84(sub) 96(all), aP(31, 0)   13.82   15.37   18.43  82.06  77.54  64.97 pr:   3458.48, r:    3458.48
UM TTTSOLUTION  5:  19 86(sub) 96(all), aP(31, 0)   10.60   17.33   22.75  78.07  88.72  75.48 pr:   3955.55, r:    3955.55
UM TTTSOLUTION  6:  20 94(sub) 94(all), aP(44, 0)   10.37   10.59   22.73  91.38  93.55  97.43 pr:   2469.60, r:    2469.60
UM TTTSOLUTION  7:  21 83(sub) 94(all), aP(31, 0)   13.82   14.56   16.02  73.95  73.30  87.57 pr:   2964.76, r:    2964.76
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.01    13.10    90.23   106.29    89.96 prim:    987.89, red:    1975.78
UM TTTSOLUTION  1:  22 90(sub) 96(all), mC(39, 2)   19.62    8.01   13.10  90.23 106.29  89.96 pr:    987.89, r:    1975.78
UM TTTSOLUTION  2:  23 94(sub) 96(all), aP(31, 0)   10.36   10.60   14.56  73.23  76.29  82.65 pr:   1483.57, r:    1483.57
UM TTTSOLUTION  3:  24 87(sub) 96(all), aP(44, 0)   10.92   13.10   15.50 100.08 100.34 110.31 pr:   1976.35, r:    1976.35
UM TTTSOLUTION  4:  25 84(sub) 96(all), aP(31, 0)   13.82   15.37   18.43  82.06  77.54  64.97 pr:   3458.48, r:    3458.48
UM TTTSOLUTION  5:  26 86(sub) 96(all), aP(31, 0)   10.60   17.33   22.75  78.07  88.72  75.48 pr:   3955.55, r:    3955.55
UM TTTSOLUTION  6:  27 94(sub) 94(all), aP(44, 0)   10.37   10.59   22.73  91.38  93.55  97.43 pr:   2469.60, r:    2469.60
UM TTTSOLUTION  7:  28 83(sub) 94(all), aP(31, 0)   13.82   14.56   16.02  73.95  73.30  87.57 pr:   2964.76, r:    2964.76
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.62     8.01    13.10    90.23   106.29    89.96 prim:    987.89, red:    1975.78
Make subset: 0.00000
Make T-vectors: 0.00420
Make unit cell: 0.06438
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002417   -0.002127   -0.001256   (  0.000002    0.000006    0.000002 )
       0.002346   -0.000342   -0.001180   (  0.000002    0.000006    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.013(14) 10.596(13)  13.097(19)       
      104.96(12)  90.16(13)  112.11(14)  
      V = 989(3) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002410   -0.002124   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002349   -0.000341   -0.001180   (  0.000007    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.013(14) 10.596(13)  13.097(19)       
      104.96(12)  90.16(13)  112.11(14)  
      V = 989(3) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002410   -0.002124   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002349   -0.000341   -0.001180   (  0.000007    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.013(14) 10.596(13)  13.097(19)       
      104.96(12)  90.16(13)  112.11(14)  
      V = 989(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002410   -0.002124   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002349   -0.000341   -0.001180   (  0.000007    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.013(14) 10.596(13)  13.097(19)       
      104.96(12)  90.16(13)  112.11(14)  
      V = 989(3) 
   No constraint
   UB - matrix:
       0.001062    0.001348    0.001256   (  0.000002    0.000007    0.000001 )
       0.000170   -0.002519    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001284   -0.001008   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001348    0.001256   (  0.000002    0.000007    0.000001 )
       0.000170   -0.002519    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001284   -0.001008   (  0.000001    0.000005    0.000001 )
   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 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.013(12) 13.097(16)       
      90.16(11) 106.24(10)  89.89(10)  
      V = 1978(4) 
    unit cell:
      19.60(3)   8.01(3) 13.111(6)       
      90.0     106.19(7) 90.0      
      V = 1978(8) 
   No constraint
   UB - matrix:
       0.001062    0.001339    0.001255   (  0.000002    0.000006    0.000001 )
       0.000168   -0.002528    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001339    0.001255   (  0.000002    0.000006    0.000001 )
       0.000168   -0.002528    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.010(11) 13.099(16)       
      89.91(11) 106.16(10)  89.93(10)  
      V = 1978(4) 
    unit cell:
      19.63(2)   7.997(18) 13.118(5)       
      90.0     106.20(5)   90.0      
      V = 1978(5) 
   No constraint
   UB - matrix:
       0.001062    0.001339    0.001255   (  0.000002    0.000006    0.000001 )
       0.000168   -0.002528    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001339    0.001255   (  0.000002    0.000006    0.000001 )
       0.000168   -0.002528    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.010(11) 13.099(16)       
      89.91(11) 106.16(10)  89.93(10)  
      V = 1978(4) 
    unit cell:
      19.63(2)   7.997(18) 13.118(5)       
      90.0     106.20(5)   90.0      
      V = 1978(5) 
   No constraint
   UB - matrix:
       0.001062    0.001339    0.001255   (  0.000002    0.000006    0.000001 )
       0.000168   -0.002528    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001339    0.001255   (  0.000002    0.000006    0.000001 )
       0.000168   -0.002528    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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 124 obs out of 124 (total:124,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.010(11) 13.099(16)       
      89.91(11) 106.16(10)  89.93(10)  
      V = 1978(4) 
    unit cell:
      19.63(2)   7.997(18) 13.118(5)       
      90.0     106.20(5)   90.0      
      V = 1978(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:10 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:10 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: 585 peaks in the peak location table
585 peak locations are merged to 126 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 126 unindexed peaks to the CrysAlis peak table (126 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:10 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...
96 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 1726743370!
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 90(sub) 96(all), mC(39, 2)   19.63    8.02   13.10  90.27 106.28  89.86 pr:    990.14, r:    1980.28
UM TTTSOLUTION  2:   2 91(sub) 96(all), aP(44, 0)   10.38   10.60   22.77  91.28  93.41  97.36 pr:   2477.94, r:    2477.94
UM TTTSOLUTION  3:   3 83(sub) 96(all), aP(31, 0)   13.82   14.57   16.04  73.88  73.35  87.57 pr:   2969.66, r:    2969.66
UM TTTSOLUTION  4:   4 89(sub) 96(all), aP(31, 0)   10.60   17.37   22.77  77.98  88.70  75.48 pr:   3964.88, r:    3964.88
UM TTTSOLUTION  5:   5 91(sub) 94(all), aP(31, 0)   10.34   10.60   20.76  82.64  78.41  62.92 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  6:   6 89(sub) 94(all), aP(44, 0)   10.60   20.76   22.77  93.39  91.30  97.38 pr:   4956.10, r:    4956.10
UM TTTSOLUTION  7:   7 93(sub) 90(all), mI(41, 2)    6.55    8.02   18.88  89.92  93.19  89.78 pr:    495.14, r:     990.28
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.63     8.02    13.10    90.27   106.28    89.86 prim:    990.14, red:    1980.28
UM TTTSOLUTION  1:   8 90(sub) 96(all), mC(39, 2)   19.63    8.02   13.10  90.27 106.28  89.86 pr:    990.14, r:    1980.28
UM TTTSOLUTION  2:   9 91(sub) 96(all), aP(44, 0)   10.38   10.60   22.77  91.28  93.41  97.36 pr:   2477.94, r:    2477.94
UM TTTSOLUTION  3:  10 89(sub) 96(all), aP(31, 0)   10.60   17.37   22.77  77.98  88.70  75.48 pr:   3964.88, r:    3964.88
UM TTTSOLUTION  4:  11 91(sub) 94(all), aP(31, 0)   10.34   10.60   20.76  82.64  78.41  62.92 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  5:  12 94(sub) 94(all), aP(31, 0)   10.60   14.55   20.76  76.33  82.63  73.24 pr:   2971.60, r:    2971.60
UM TTTSOLUTION  6:  13 89(sub) 94(all), aP(44, 0)   10.60   20.76   22.77  93.39  91.30  97.38 pr:   4956.10, r:    4956.10
UM TTTSOLUTION  7:  14 93(sub) 90(all), mI(41, 2)    6.55    8.02   18.88  89.92  93.19  89.78 pr:    495.14, r:     990.28
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.63     8.02    13.10    90.27   106.28    89.86 prim:    990.14, red:    1980.28
UM TTTSOLUTION  1:  15 90(sub) 96(all), mC(39, 2)   19.63    8.02   13.10  90.27 106.28  89.86 pr:    990.14, r:    1980.28
UM TTTSOLUTION  2:  16 88(sub) 96(all), aP(31, 0)   10.38   10.59   14.55  73.23  76.33  82.66 pr:   1485.37, r:    1485.37
UM TTTSOLUTION  3:  17 91(sub) 96(all), aP(44, 0)   10.38   10.60   22.77  91.28  93.41  97.36 pr:   2477.94, r:    2477.94
UM TTTSOLUTION  4:  18 89(sub) 96(all), aP(31, 0)   10.60   17.37   22.77  77.98  88.70  75.48 pr:   3964.88, r:    3964.88
UM TTTSOLUTION  5:  19 91(sub) 94(all), aP(31, 0)   10.34   10.60   20.76  82.64  78.41  62.92 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  6:  20 94(sub) 94(all), aP(31, 0)   10.60   14.55   20.76  76.33  82.63  73.24 pr:   2971.60, r:    2971.60
UM TTTSOLUTION  7:  21 89(sub) 94(all), aP(44, 0)   10.60   20.76   22.77  93.39  91.30  97.38 pr:   4956.10, r:    4956.10
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.63     8.02    13.10    90.27   106.28    89.86 prim:    990.14, red:    1980.28
UM TTTSOLUTION  1:  22 90(sub) 96(all), mC(39, 2)   19.63    8.02   13.10  90.27 106.28  89.86 pr:    990.14, r:    1980.28
UM TTTSOLUTION  2:  23 88(sub) 96(all), aP(31, 0)   10.38   10.59   14.55  73.23  76.33  82.66 pr:   1485.37, r:    1485.37
UM TTTSOLUTION  3:  24 91(sub) 96(all), aP(44, 0)   10.38   10.60   22.77  91.28  93.41  97.36 pr:   2477.94, r:    2477.94
UM TTTSOLUTION  4:  25 89(sub) 96(all), aP(31, 0)   10.60   17.37   22.77  77.98  88.70  75.48 pr:   3964.88, r:    3964.88
UM TTTSOLUTION  5:  26 91(sub) 94(all), aP(31, 0)   10.34   10.60   20.76  82.64  78.41  62.92 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  6:  27 94(sub) 94(all), aP(31, 0)   10.60   14.55   20.76  76.33  82.63  73.24 pr:   2971.60, r:    2971.60
UM TTTSOLUTION  7:  28 89(sub) 94(all), aP(44, 0)   10.60   20.76   22.77  93.39  91.30  97.38 pr:   4956.10, r:    4956.10
Peak table: 96(sub) 96(all)
Best cell:    90 indexed, Niggli mC(39, 2):    19.63     8.02    13.10    90.27   106.28    89.86 prim:    990.14, red:    1980.28
Make subset: 0.00000
Make T-vectors: 0.00367
Make unit cell: 0.05227
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002412   -0.002125   -0.001256   (  0.000002    0.000006    0.000001 )
       0.002342   -0.000343   -0.001180   (  0.000001    0.000006    0.000001 )
       0.000500   -0.001569    0.001008   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.025(15) 10.595(14)  13.10(2)        
      104.95(12)  90.24(14)  112.11(14) 
      V = 991(3) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002410   -0.002124   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002342   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.025(15) 10.595(14)  13.10(2)        
      104.95(12)  90.24(14)  112.11(14) 
      V = 991(3) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002410   -0.002124   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002342   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.025(15) 10.595(14)  13.10(2)        
      104.95(12)  90.24(14)  112.11(14) 
      V = 991(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
      -0.002410   -0.002124   -0.001256   (  0.000009    0.000004    0.000001 )
       0.002342   -0.000343   -0.001180   (  0.000008    0.000003    0.000001 )
       0.000499   -0.001570    0.001008   (  0.000006    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.025(15) 10.595(14)  13.10(2)        
      104.95(12)  90.24(14)  112.11(14) 
      V = 991(3) 
   No constraint
   UB - matrix:
       0.001062    0.001348    0.001256   (  0.000002    0.000008    0.000001 )
       0.000171   -0.002513    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001008   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001348    0.001256   (  0.000002    0.000008    0.000001 )
       0.000171   -0.002513    0.001180   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001008   (  0.000001    0.000005    0.000001 )
   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 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.025(12) 13.098(17)       
      90.24(11) 106.26(11)  89.85(11)  
      V = 1981(5) 
    unit cell:
      19.59(3)   8.03(4) 13.110(6)       
      90.0     106.19(8) 90.0      
      V = 1981(10) 
   No constraint
   UB - matrix:
       0.001062    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.015(11) 13.099(16)       
      89.92(10) 106.16(10)  89.89(10)  
      V = 1979(4) 
    unit cell:
      19.65(2)   7.991(19) 13.128(5)       
      90.0     106.20(6)   90.0      
      V = 1979(5) 
   No constraint
   UB - matrix:
       0.001062    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.015(11) 13.099(16)       
      89.92(10) 106.16(10)  89.89(10)  
      V = 1979(4) 
    unit cell:
      19.65(2)   7.991(19) 13.128(5)       
      90.0     106.20(6)   90.0      
      V = 1979(5) 
   No constraint
   UB - matrix:
       0.001062    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000005    0.000001 )
   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 126 obs out of 126 (total:126,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.015(11) 13.099(16)       
      89.92(10) 106.16(10)  89.89(10)  
      V = 1979(4) 
    unit cell:
      19.65(2)   7.991(19) 13.128(5)       
      90.0     106.20(6)   90.0      
      V = 1979(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:11 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:11 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: 593 peaks in the peak location table
593 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 12:56:11 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...
106 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 1726743371!
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:   1 102(sub) 106(all), mI(39, 2)   13.10    8.01   19.63  90.04 106.27  89.79 pr:    987.94, r:    1975.87
UM TTTSOLUTION  2:   2 96(sub) 106(all), aP(44, 0)   10.33   10.92   17.90  91.51 101.01  93.64 pr:   1976.36, r:    1976.36
UM TTTSOLUTION  3:   3 104(sub) 106(all), aP(31, 0)   13.84   14.57   15.33  62.42  65.00  83.23 pr:   2470.58, r:    2470.58
UM TTTSOLUTION  4:   4 104(sub) 106(all), aP(31, 0)   13.82   14.57   15.72  69.65  88.47  87.55 pr:   2964.69, r:    2964.69
UM TTTSOLUTION  5:   5 102(sub) 98(all), mI(41, 2)    6.55    8.01   18.87  90.03  93.19  89.79 pr:    493.97, r:     987.94
UM TTTSOLUTION  6:   6 97(sub) 98(all), mI(25, 2)    6.55   24.04   18.87  90.00  93.19  89.80 pr:   1483.38, r:    2966.76
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.10     8.01    19.63    90.04   106.27    89.79 prim:    987.94, red:    1975.87
UM TTTSOLUTION  1:   7 102(sub) 106(all), mI(39, 2)   13.10    8.01   19.63  90.04 106.27  89.79 pr:    987.94, r:    1975.87
UM TTTSOLUTION  2:   8 96(sub) 106(all), aP(44, 0)   10.33   10.92   17.90  91.51 101.01  93.64 pr:   1976.36, r:    1976.36
UM TTTSOLUTION  3:   9 104(sub) 106(all), aP(31, 0)   13.84   14.57   15.33  62.42  65.00  83.23 pr:   2470.58, r:    2470.58
UM TTTSOLUTION  4:  10 104(sub) 106(all), aP(31, 0)   13.82   14.57   15.72  69.65  88.47  87.55 pr:   2964.69, r:    2964.69
UM TTTSOLUTION  5:  11 102(sub) 98(all), mI(41, 2)    6.55    8.01   18.87  90.03  93.19  89.79 pr:    493.97, r:     987.94
UM TTTSOLUTION  6:  12 97(sub) 98(all), mI(25, 2)    6.55   24.04   18.87  90.00  93.19  89.80 pr:   1483.38, r:    2966.76
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.10     8.01    19.63    90.04   106.27    89.79 prim:    987.94, red:    1975.87
UM TTTSOLUTION  1:  13 102(sub) 106(all), mI(39, 2)   13.10    8.01   19.63  90.04 106.27  89.79 pr:    987.94, r:    1975.87
UM TTTSOLUTION  2:  14 96(sub) 106(all), aP(44, 0)   10.33   10.92   17.90  91.51 101.01  93.64 pr:   1976.36, r:    1976.36
UM TTTSOLUTION  3:  15 104(sub) 106(all), aP(31, 0)   13.84   14.57   15.33  62.42  65.00  83.23 pr:   2470.58, r:    2470.58
UM TTTSOLUTION  4:  16 104(sub) 106(all), aP(31, 0)   13.82   14.57   15.72  69.65  88.47  87.55 pr:   2964.69, r:    2964.69
UM TTTSOLUTION  5:  17 102(sub) 98(all), mI(41, 2)    6.55    8.01   18.87  90.03  93.19  89.79 pr:    493.97, r:     987.94
UM TTTSOLUTION  6:  18 97(sub) 98(all), mI(25, 2)    6.55   24.04   18.87  90.00  93.19  89.80 pr:   1483.38, r:    2966.76
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.10     8.01    19.63    90.04   106.27    89.79 prim:    987.94, red:    1975.87
UM TTTSOLUTION  1:  19 102(sub) 106(all), mI(39, 2)   13.10    8.01   19.63  90.04 106.27  89.79 pr:    987.94, r:    1975.87
UM TTTSOLUTION  2:  20 96(sub) 106(all), aP(44, 0)   10.33   10.92   17.90  91.51 101.01  93.64 pr:   1976.36, r:    1976.36
UM TTTSOLUTION  3:  21 104(sub) 106(all), aP(31, 0)   13.84   14.57   15.33  62.42  65.00  83.23 pr:   2470.58, r:    2470.58
UM TTTSOLUTION  4:  22 104(sub) 106(all), aP(31, 0)   13.82   14.57   15.72  69.65  88.47  87.55 pr:   2964.69, r:    2964.69
UM TTTSOLUTION  5:  23 102(sub) 98(all), mI(41, 2)    6.55    8.01   18.87  90.03  93.19  89.79 pr:    493.97, r:     987.94
UM TTTSOLUTION  6:  24 97(sub) 98(all), mI(25, 2)    6.55   24.04   18.87  90.00  93.19  89.80 pr:   1483.38, r:    2966.76
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.10     8.01    19.63    90.04   106.27    89.79 prim:    987.94, red:    1975.87
Make subset: 0.00000
Make T-vectors: 0.00465
Make unit cell: 0.07769
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
       0.000291   -0.002126    0.000193   (  0.000001    0.000006    0.000001 )
      -0.002690   -0.000341    0.001009   (  0.000001    0.000006    0.000001 )
      -0.002069   -0.001569   -0.001793   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000012    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:
        8.007(10) 10.915(18)  13.098(14)       
      110.30(12)  90.20(9)   111.44(13)  
      V = 988(2) 
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
       0.000290   -0.002125    0.000193   (  0.000005    0.000003    0.000002 )
      -0.002690   -0.000341    0.001009   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001569   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.007(10) 10.915(18)  13.098(14)       
      110.30(12)  90.20(9)   111.44(13)  
      V = 988(2) 
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
       0.000290   -0.002125    0.000193   (  0.000005    0.000003    0.000002 )
      -0.002690   -0.000341    0.001009   (  0.000005    0.000003    0.000002 )
      -0.002069   -0.001569   -0.001793   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012    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:
        8.007(10) 10.915(18)  13.098(14)       
      110.30(12)  90.20(9)   111.44(13)  
      V = 988(2) 
UM TTT INFO: Smaller volume found! Before: 988.23 after: 494.12
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
      -0.002512   -0.002415   -0.002125   (  0.000005    0.000003    0.000002 )
      -0.002359    0.002349   -0.000341   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001569   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.007(14) 10.597(14)       
      112.14(14)  104.96(12)  90.20(13)  
      V = 494(1) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  19 106(sub) 106(all), mI(41, 2)    6.55    8.01   18.87  90.01  93.19  89.80 pr:    494.12, r:     988.23
Primitive unit cell refinement
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
      -0.002512   -0.002415   -0.002125   (  0.000005    0.000003    0.000002 )
      -0.002359    0.002349   -0.000341   (  0.000005    0.000003    0.000002 )
       0.002016    0.000499   -0.001569   (  0.000004    0.000002    0.000001 )
   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:
        6.549(10)   8.007(14) 10.597(14)       
      112.14(14)  104.96(12)  90.20(13)  
      V = 494(1) 
   No constraint
   UB - matrix:
      -0.001450    0.001348    0.001061   (  0.000002    0.000006    0.000001 )
      -0.002189   -0.002525    0.000169   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001288    0.000783   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001450    0.001348    0.001061   (  0.000002    0.000006    0.000001 )
      -0.002189   -0.002525    0.000169   (  0.000002    0.000006    0.000001 )
       0.002800   -0.001288    0.000783   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 98 obs out of 106 (total:106,skipped:0) (92.45%)
    unit cell:
       6.549(8)  7.996(11) 18.90(2)        
      89.94(10) 93.20(10)  89.84(10) 
      V = 988(2) 
    unit cell:
       6.5573(19)  7.99(2) 18.90(2)       
      90.0        93.28(4) 90.0     
      V = 988(3) 
   No constraint
   UB - matrix:
      -0.001449    0.001339    0.001062   (  0.000002    0.000006    0.000001 )
      -0.002191   -0.002528    0.000168   (  0.000002    0.000006    0.000001 )
       0.002799   -0.001281    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001449    0.001339    0.001062   (  0.000002    0.000006    0.000001 )
      -0.002191   -0.002528    0.000168   (  0.000002    0.000006    0.000001 )
       0.002799   -0.001281    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 127 obs out of 127 (total:127,skipped:0) (100.00%)
    unit cell:
       6.550(8)  8.009(11) 18.89(2)        
      89.87(10) 93.29(9)   90.07(10) 
      V = 989(2) 
    unit cell:
       6.563(2)  7.986(19) 18.898(19)       
      90.0      93.29(5)   90.0       
      V = 989(3) 
   No constraint
   UB - matrix:
      -0.001449    0.001339    0.001062   (  0.000002    0.000006    0.000001 )
      -0.002191   -0.002528    0.000168   (  0.000002    0.000006    0.000001 )
       0.002799   -0.001281    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001449    0.001339    0.001062   (  0.000002    0.000006    0.000001 )
      -0.002191   -0.002528    0.000168   (  0.000002    0.000006    0.000001 )
       0.002799   -0.001281    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 127 obs out of 127 (total:127,skipped:0) (100.00%)
    unit cell:
       6.550(8)  8.009(11) 18.89(2)        
      89.87(10) 93.29(9)   90.07(10) 
      V = 989(2) 
    unit cell:
       6.563(2)  7.986(19) 18.898(19)       
      90.0      93.29(5)   90.0       
      V = 989(3) 
   No constraint
   UB - matrix:
      -0.001449    0.001339    0.001062   (  0.000002    0.000006    0.000001 )
      -0.002191   -0.002528    0.000168   (  0.000002    0.000006    0.000001 )
       0.002799   -0.001281    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001449    0.001339    0.001062   (  0.000002    0.000006    0.000001 )
      -0.002191   -0.002528    0.000168   (  0.000002    0.000006    0.000001 )
       0.002799   -0.001281    0.000786   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 127 obs out of 127 (total:127,skipped:0) (100.00%)
    unit cell:
       6.550(8)  8.009(11) 18.89(2)        
      89.87(10) 93.29(9)   90.07(10) 
      V = 989(2) 
    unit cell:
       6.563(2)  7.986(19) 18.898(19)       
      90.0      93.29(5)   90.0       
      V = 989(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

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

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:12 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: 611 peaks in the peak location table
611 peak locations are merged to 130 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 130 unindexed peaks to the CrysAlis peak table (130 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:12 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...
102 peak differences on 89 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743372!
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 98(sub) 98(all), mP(33, 1)    6.55    7.99   18.84  90.19  93.28  89.83 pr:    984.70, r:     984.70
UM TTTSOLUTION  2:   2 92(sub) 102(all), aP(31, 0)   10.58   14.51   17.31  88.77  75.20  73.34 pr:   2458.33, r:    2458.33
UM TTTSOLUTION  3:   3 90(sub) 102(all), aP(44, 0)   10.34   19.60   20.63 100.30 101.33 100.07 pr:   3937.15, r:    3937.15
UM TTTSOLUTION  4:   4 98(sub) 102(all), mC(14, 2)   13.10   15.99   19.59  89.87 106.21  89.83 pr:   1969.40, r:    3938.79
UM TTTSOLUTION  5:   5 92(sub) 98(all), aP(44, 0)    6.55   20.45   23.98 112.84  90.17  92.95 pr:   2954.66, r:    2954.66
UM TTTSOLUTION  6:   6 100(sub) 96(all), mI(41, 2)    6.55    8.01   18.88  89.95  93.19  89.76 pr:    494.26, r:     988.51
UM TTTSOLUTION  7:   7 93(sub) 94(all), mI(25, 2)    6.55   23.96   18.87  89.92  93.25  90.13 pr:   1477.73, r:    2955.46
Peak table: 102(sub) 102(all)
Best cell:    98 indexed, Niggli mP(33, 1):     6.55     7.99    18.84    90.19    93.28    89.83 prim:    984.70, red:     984.70
UM TTTSOLUTION  1:   8 98(sub) 100(all), mC(39, 2)   19.59    8.01   13.10  89.69 106.31  89.93 pr:    985.95, r:    1971.90
UM TTTSOLUTION  2:   9 92(sub) 102(all), aP(31, 0)   10.58   14.51   17.31  88.77  75.20  73.34 pr:   2458.33, r:    2458.33
UM TTTSOLUTION  3:  10 90(sub) 102(all), aP(44, 0)   10.34   19.60   20.63 100.30 101.33 100.07 pr:   3937.15, r:    3937.15
UM TTTSOLUTION  4:  11 98(sub) 102(all), mC(14, 2)   13.10   15.99   19.59  89.87 106.21  89.83 pr:   1969.40, r:    3938.79
UM TTTSOLUTION  5:  12 98(sub) 100(all), aP(44, 0)   10.59   15.39   22.41 108.90  90.49  91.30 pr:   3453.87, r:    3453.87
UM TTTSOLUTION  6:  13 92(sub) 98(all), aP(44, 0)    6.55   20.45   23.98 112.84  90.17  92.95 pr:   2954.66, r:    2954.66
UM TTTSOLUTION  7:  14 100(sub) 96(all), mI(41, 2)    6.55    8.01   18.88  89.95  93.19  89.76 pr:    494.26, r:     988.51
Peak table: 102(sub) 102(all)
Best cell:    98 indexed, Niggli mC(39, 2):    19.59     8.01    13.10    89.69   106.31    89.93 prim:    985.95, red:    1971.90
UM TTTSOLUTION  1:  15 98(sub) 100(all), mC(39, 2)   19.59    8.01   13.10  89.69 106.31  89.93 pr:    985.95, r:    1971.90
UM TTTSOLUTION  2:  16 98(sub) 102(all), mC(14, 2)   13.10   15.99   19.59  89.87 106.21  89.83 pr:   1969.40, r:    3938.79
UM TTTSOLUTION  3:  17 92(sub) 102(all), aP(31, 0)   10.58   14.51   17.31  88.77  75.20  73.34 pr:   2458.33, r:    2458.33
UM TTTSOLUTION  4:  18 90(sub) 102(all), aP(44, 0)   10.34   19.60   20.63 100.30 101.33 100.07 pr:   3937.15, r:    3937.15
UM TTTSOLUTION  5:  19 95(sub) 102(all), aP(31, 0)   10.32   10.59   15.39  88.66  82.27  62.81 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  6:  20 98(sub) 100(all), aP(44, 0)   10.59   15.39   22.41 108.90  90.49  91.30 pr:   3453.87, r:    3453.87
UM TTTSOLUTION  7:  21 92(sub) 98(all), aP(44, 0)    6.55   20.45   23.98 112.84  90.17  92.95 pr:   2954.66, r:    2954.66
Peak table: 102(sub) 102(all)
Best cell:    98 indexed, Niggli mC(39, 2):    19.59     8.01    13.10    89.69   106.31    89.93 prim:    985.95, red:    1971.90
UM TTTSOLUTION  1:  22 98(sub) 100(all), mC(39, 2)   19.59    8.01   13.10  89.69 106.31  89.93 pr:    985.95, r:    1971.90
UM TTTSOLUTION  2:  23 98(sub) 102(all), mC(14, 2)   13.10   15.99   19.59  89.87 106.21  89.83 pr:   1969.40, r:    3938.79
UM TTTSOLUTION  3:  24 92(sub) 102(all), aP(31, 0)   10.58   14.51   17.31  88.77  75.20  73.34 pr:   2458.33, r:    2458.33
UM TTTSOLUTION  4:  25 90(sub) 102(all), aP(44, 0)   10.34   19.60   20.63 100.30 101.33 100.07 pr:   3937.15, r:    3937.15
UM TTTSOLUTION  5:  26 95(sub) 102(all), aP(31, 0)   10.32   10.59   15.39  88.66  82.27  62.81 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  6:  27 98(sub) 100(all), aP(44, 0)   10.59   15.39   22.41 108.90  90.49  91.30 pr:   3453.87, r:    3453.87
UM TTTSOLUTION  7:  28 92(sub) 98(all), aP(44, 0)    6.55   20.45   23.98 112.84  90.17  92.95 pr:   2954.66, r:    2954.66
Peak table: 102(sub) 102(all)
Best cell:    98 indexed, Niggli mC(39, 2):    19.59     8.01    13.10    89.69   106.31    89.93 prim:    985.95, red:    1971.90
UM TTTSOLUTION  1:  29 98(sub) 100(all), mC(39, 2)   19.59    8.01   13.10  89.69 106.31  89.93 pr:    985.95, r:    1971.90
UM TTTSOLUTION  2:  30 98(sub) 102(all), mC(14, 2)   13.10   15.99   19.59  89.87 106.21  89.83 pr:   1969.40, r:    3938.79
UM TTTSOLUTION  3:  31 92(sub) 102(all), aP(31, 0)   10.58   14.51   17.31  88.77  75.20  73.34 pr:   2458.33, r:    2458.33
UM TTTSOLUTION  4:  32 90(sub) 102(all), aP(44, 0)   10.34   19.60   20.63 100.30 101.33 100.07 pr:   3937.15, r:    3937.15
UM TTTSOLUTION  5:  33 95(sub) 102(all), aP(31, 0)   10.32   10.59   15.39  88.66  82.27  62.81 pr:   1480.96, r:    1480.96
UM TTTSOLUTION  6:  34 98(sub) 100(all), aP(44, 0)   10.59   15.39   22.41 108.90  90.49  91.30 pr:   3453.87, r:    3453.87
UM TTTSOLUTION  7:  35 92(sub) 98(all), aP(44, 0)    6.55   20.45   23.98 112.84  90.17  92.95 pr:   2954.66, r:    2954.66
Peak table: 102(sub) 102(all)
Best cell:    98 indexed, Niggli mC(39, 2):    19.59     8.01    13.10    89.69   106.31    89.93 prim:    985.95, red:    1971.90
Make subset: 0.00000
Make T-vectors: 0.00542
Make unit cell: 0.06631
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
   UB - matrix:
       0.000298    0.002131   -0.001256   (  0.000002    0.000006    0.000001 )
      -0.002688    0.000344   -0.001180   (  0.000002    0.000006    0.000001 )
      -0.002068    0.001572    0.001008   (  0.000002    0.000005    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.008(10) 10.611(13) 13.098(14)       
      74.89(10)  89.76(9)   67.70(12)  
      V = 989(2) 
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
   UB - matrix:
       0.000289    0.002125   -0.001256   (  0.000006    0.000003    0.000001 )
      -0.002690    0.000342   -0.001179   (  0.000005    0.000003    0.000001 )
      -0.002071    0.001569    0.001008   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.008(10) 10.611(13) 13.098(14)       
      74.89(10)  89.76(9)   67.70(12)  
      V = 989(2) 
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
   UB - matrix:
       0.000289    0.002125   -0.001256   (  0.000006    0.000003    0.000001 )
      -0.002690    0.000342   -0.001179   (  0.000005    0.000003    0.000001 )
      -0.002071    0.001569    0.001008   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.008(10) 10.611(13) 13.098(14)       
      74.89(10)  89.76(9)   67.70(12)  
      V = 989(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
   UB - matrix:
       0.000289    0.002125   -0.001256   (  0.000006    0.000003    0.000001 )
      -0.002690    0.000342   -0.001179   (  0.000005    0.000003    0.000001 )
      -0.002071    0.001569    0.001008   (  0.000004    0.000002    0.000001 )
   M - matrix:
       0.000012   -0.000004    0.000001   (  0.000000    0.000000    0.000000 )
      -0.000004    0.000007   -0.000001   (  0.000000    0.000000    0.000000 )
       0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
       8.008(10) 10.611(13) 13.098(14)       
      74.89(10)  89.76(9)   67.70(12)  
      V = 989(2) 
   No constraint
   UB - matrix:
       0.001062    0.001351    0.001256   (  0.000002    0.000007    0.000001 )
       0.000171   -0.002519    0.001179   (  0.000002    0.000006    0.000001 )
       0.000785   -0.001286   -0.001008   (  0.000001    0.000005    0.000001 )
   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:
       0.001062    0.001351    0.001256   (  0.000002    0.000007    0.000001 )
       0.000171   -0.002519    0.001179   (  0.000002    0.000006    0.000001 )
       0.000785   -0.001286   -0.001008   (  0.000001    0.000005    0.000001 )
   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 102 obs out of 102 (total:102,skipped:0) (100.00%)
    unit cell:
      19.63(2)    8.008(12) 13.098(17)       
      90.24(11) 106.27(11)  89.87(11)  
      V = 1977(5) 
    unit cell:
      19.61(3)   8.00(3) 13.115(6)       
      90.0     106.19(8) 90.0      
      V = 1977(8) 
   No constraint
   UB - matrix:
       0.001061    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001061    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001007   (  0.000001    0.000005    0.000001 )
   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 130 obs out of 130 (total:130,skipped:0) (100.00%)
    unit cell:
      19.64(2)    8.010(11) 13.100(15)       
      89.96(10) 106.18(9)   89.83(9)   
      V = 1979(4) 
    unit cell:
      19.65(2)   7.987(18) 13.130(5)       
      90.0     106.19(6)   90.0      
      V = 1979(5) 
   No constraint
   UB - matrix:
       0.001061    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001061    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001007   (  0.000001    0.000005    0.000001 )
   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 130 obs out of 130 (total:130,skipped:0) (100.00%)
    unit cell:
      19.64(2)    8.010(11) 13.100(15)       
      89.96(10) 106.18(9)   89.83(9)   
      V = 1979(4) 
    unit cell:
      19.65(2)   7.987(18) 13.130(5)       
      90.0     106.19(6)   90.0      
      V = 1979(5) 
   No constraint
   UB - matrix:
       0.001061    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001007   (  0.000001    0.000005    0.000001 )
   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:
       0.001061    0.001337    0.001255   (  0.000001    0.000006    0.000001 )
       0.000168   -0.002527    0.001179   (  0.000001    0.000006    0.000001 )
       0.000785   -0.001283   -0.001007   (  0.000001    0.000005    0.000001 )
   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 130 obs out of 130 (total:130,skipped:0) (100.00%)
    unit cell:
      19.64(2)    8.010(11) 13.100(15)       
      89.96(10) 106.18(9)   89.83(9)   
      V = 1979(4) 
    unit cell:
      19.65(2)   7.987(18) 13.130(5)       
      90.0     106.19(6)   90.0      
      V = 1979(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

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

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:13 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: 617 peaks in the peak location table
617 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 12:56:13 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...
106 peak differences on 91 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743373!
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:   1 102(sub) 106(all), mI(39, 2)   13.09    8.01   19.64  89.81 106.23  90.18 pr:    988.53, r:    1977.06
UM TTTSOLUTION  2:   2 96(sub) 106(all), aP(44, 0)   10.34   10.92   17.93  91.69 101.19  93.49 pr:   1980.58, r:    1980.58
UM TTTSOLUTION  3:   3 102(sub) 106(all), aP(31, 0)   13.09   15.49   15.75  74.43  76.17  79.93 pr:   2966.62, r:    2966.62
UM TTTSOLUTION  4:   4 102(sub) 100(all), mI(41, 2)    6.55    8.02   18.90  89.76  93.22  89.86 pr:    495.08, r:     990.17
UM TTTSOLUTION  5:   5 97(sub) 98(all), mI(25, 2)    6.55   24.07   18.90  89.73  93.22  89.88 pr:   1486.54, r:    2973.07
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.09     8.01    19.64    89.81   106.23    90.18 prim:    988.53, red:    1977.06
UM TTTSOLUTION  1:   6 102(sub) 106(all), mI(39, 2)   13.09    8.01   19.64  89.81 106.23  90.18 pr:    988.53, r:    1977.06
UM TTTSOLUTION  2:   7 96(sub) 106(all), aP(44, 0)   10.34   10.92   17.93  91.69 101.19  93.49 pr:   1980.58, r:    1980.58
UM TTTSOLUTION  3:   8 103(sub) 106(all), aP(31, 0)   13.85   14.56   15.33  62.35  65.11  83.32 pr:   2471.83, r:    2471.83
UM TTTSOLUTION  4:   9 102(sub) 106(all), aP(31, 0)   13.09   15.49   15.75  74.43  76.17  79.93 pr:   2966.62, r:    2966.62
UM TTTSOLUTION  5:  10 102(sub) 100(all), mI(41, 2)    6.55    8.02   18.90  89.76  93.22  89.86 pr:    495.08, r:     990.17
UM TTTSOLUTION  6:  11 97(sub) 98(all), mI(25, 2)    6.55   24.07   18.90  89.73  93.22  89.88 pr:   1486.54, r:    2973.07
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.09     8.01    19.64    89.81   106.23    90.18 prim:    988.53, red:    1977.06
UM TTTSOLUTION  1:  12 102(sub) 106(all), mI(39, 2)   13.09    8.01   19.64  89.81 106.23  90.18 pr:    988.53, r:    1977.06
UM TTTSOLUTION  2:  13 96(sub) 106(all), aP(44, 0)   10.34   10.92   17.93  91.69 101.19  93.49 pr:   1980.58, r:    1980.58
UM TTTSOLUTION  3:  14 103(sub) 106(all), aP(31, 0)   13.85   14.56   15.33  62.35  65.11  83.32 pr:   2471.83, r:    2471.83
UM TTTSOLUTION  4:  15 102(sub) 106(all), aP(31, 0)   13.09   15.49   15.75  74.43  76.17  79.93 pr:   2966.62, r:    2966.62
UM TTTSOLUTION  5:  16 102(sub) 100(all), mI(41, 2)    6.55    8.02   18.90  89.76  93.22  89.86 pr:    495.08, r:     990.17
UM TTTSOLUTION  6:  17 97(sub) 98(all), mI(25, 2)    6.55   24.07   18.90  89.73  93.22  89.88 pr:   1486.54, r:    2973.07
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.09     8.01    19.64    89.81   106.23    90.18 prim:    988.53, red:    1977.06
UM TTTSOLUTION  1:  18 102(sub) 106(all), mI(39, 2)   13.09    8.01   19.64  89.81 106.23  90.18 pr:    988.53, r:    1977.06
UM TTTSOLUTION  2:  19 96(sub) 106(all), aP(44, 0)   10.34   10.92   17.93  91.69 101.19  93.49 pr:   1980.58, r:    1980.58
UM TTTSOLUTION  3:  20 103(sub) 106(all), aP(31, 0)   13.85   14.56   15.33  62.35  65.11  83.32 pr:   2471.83, r:    2471.83
UM TTTSOLUTION  4:  21 102(sub) 106(all), aP(31, 0)   13.09   15.49   15.75  74.43  76.17  79.93 pr:   2966.62, r:    2966.62
UM TTTSOLUTION  5:  22 102(sub) 100(all), mI(41, 2)    6.55    8.02   18.90  89.76  93.22  89.86 pr:    495.08, r:     990.17
UM TTTSOLUTION  6:  23 97(sub) 98(all), mI(25, 2)    6.55   24.07   18.90  89.73  93.22  89.88 pr:   1486.54, r:    2973.07
Peak table: 106(sub) 106(all)
Best cell:   102 indexed, Niggli mI(39, 2):    13.09     8.01    19.64    89.81   106.23    90.18 prim:    988.53, red:    1977.06
Make subset: 0.00000
Make T-vectors: 0.00527
Make unit cell: 0.06196
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
      -0.002407    0.002123    0.000195   (  0.000001    0.000006    0.000001 )
       0.002352    0.000340    0.001010   (  0.000001    0.000006    0.000001 )
       0.000503    0.001569   -0.001793   (  0.000001    0.000005    0.000001 )
   M - matrix:
       0.000012   -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:
       8.017(13) 10.923(17) 13.090(17)       
      69.57(13)  89.87(12)  68.66(15)  
      V = 990(2) 
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002120    0.000196   (  0.000008    0.000003    0.000002 )
       0.002351    0.000341    0.001009   (  0.000006    0.000003    0.000001 )
       0.000501    0.001570   -0.001794   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.017(13) 10.923(17) 13.090(17)       
      69.57(13)  89.87(12)  68.66(15)  
      V = 990(2) 
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002120    0.000196   (  0.000008    0.000003    0.000002 )
       0.002351    0.000341    0.001009   (  0.000006    0.000003    0.000001 )
       0.000501    0.001570   -0.001794   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.017(13) 10.923(17) 13.090(17)       
      69.57(13)  89.87(12)  68.66(15)  
      V = 990(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 106 obs out of 106 (total:106,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002120    0.000196   (  0.000008    0.000003    0.000002 )
       0.002351    0.000341    0.001009   (  0.000006    0.000003    0.000001 )
       0.000501    0.001570   -0.001794   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.017(13) 10.923(17) 13.090(17)       
      69.57(13)  89.87(12)  68.66(15)  
      V = 990(2) 
   No constraint
   UB - matrix:
      -0.001256   -0.001340   -0.001060   (  0.000001    0.000006    0.000002 )
      -0.001180    0.002521   -0.000170   (  0.000001    0.000005    0.000001 )
       0.001009    0.001286   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001340   -0.001060   (  0.000001    0.000006    0.000002 )
      -0.001180    0.002521   -0.000170   (  0.000001    0.000005    0.000001 )
       0.001009    0.001286   -0.000785   (  0.000001    0.000004    0.000001 )
   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 106 obs out of 106 (total:106,skipped:0) (100.00%)
    unit cell:
      13.090(14)   8.017(10) 19.65(2)       
      89.72(9)   106.20(9)   90.13(9) 
      V = 1981(4) 
    unit cell:
      13.126(5)   7.99(3) 19.65(3)       
      90.0      106.19(7) 90.0     
      V = 1981(8) 
   No constraint
   UB - matrix:
      -0.001256   -0.001335   -0.001061   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002528   -0.000168   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001335   -0.001061   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002528   -0.000168   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
      13.098(14)   8.010(10) 19.643(19)       
      89.81(9)   106.17(9)   89.94(9)   
      V = 1979(4) 
    unit cell:
      13.132(5)   7.983(17) 19.66(2)       
      90.0      106.20(5)   90.0     
      V = 1979(5) 
   No constraint
   UB - matrix:
      -0.001256   -0.001335   -0.001061   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002528   -0.000168   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001335   -0.001061   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002528   -0.000168   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
      13.098(14)   8.010(10) 19.643(19)       
      89.81(9)   106.17(9)   89.94(9)   
      V = 1979(4) 
    unit cell:
      13.132(5)   7.983(17) 19.66(2)       
      90.0      106.20(5)   90.0     
      V = 1979(5) 
   No constraint
   UB - matrix:
      -0.001256   -0.001335   -0.001061   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002528   -0.000168   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001335   -0.001061   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002528   -0.000168   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 133 obs out of 133 (total:133,skipped:0) (100.00%)
    unit cell:
      13.098(14)   8.010(10) 19.643(19)       
      89.81(9)   106.17(9)   89.94(9)   
      V = 1979(4) 
    unit cell:
      13.132(5)   7.983(17) 19.66(2)       
      90.0      106.20(5)   90.0     
      V = 1979(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:13 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:13 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: 625 peaks in the peak location table
625 peak locations are merged to 137 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 137 unindexed peaks to the CrysAlis peak table (137 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:13 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...
110 peak differences on 93 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726743373!
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:   1 101(sub) 110(all), mC(39, 2)   19.65    8.03   13.09  90.22 106.24  89.70 pr:    991.33, r:    1982.67
UM TTTSOLUTION  2:   2 108(sub) 110(all), aP(31, 0)   10.37   10.63   15.33  88.79  82.26  62.65 pr:   1487.21, r:    1487.21
UM TTTSOLUTION  3:   3 104(sub) 104(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.22  89.83 pr:    495.63, r:     991.26
Peak table: 110(sub) 110(all)
Best cell:   101 indexed, Niggli mC(39, 2):    19.65     8.03    13.09    90.22   106.24    89.70 prim:    991.33, red:    1982.67
UM TTTSOLUTION  1:   4 101(sub) 110(all), mC(39, 2)   19.65    8.03   13.09  90.22 106.24  89.70 pr:    991.33, r:    1982.67
UM TTTSOLUTION  2:   5 108(sub) 110(all), aP(31, 0)   10.37   10.63   15.33  88.79  82.26  62.65 pr:   1487.21, r:    1487.21
UM TTTSOLUTION  3:   6 104(sub) 104(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.22  89.83 pr:    495.63, r:     991.26
Peak table: 110(sub) 110(all)
Best cell:   101 indexed, Niggli mC(39, 2):    19.65     8.03    13.09    90.22   106.24    89.70 prim:    991.33, red:    1982.67
UM TTTSOLUTION  1:   7 101(sub) 110(all), mC(39, 2)   19.65    8.03   13.09  90.22 106.24  89.70 pr:    991.33, r:    1982.67
UM TTTSOLUTION  2:   8 108(sub) 110(all), aP(31, 0)   10.37   10.63   15.33  88.79  82.26  62.65 pr:   1487.21, r:    1487.21
UM TTTSOLUTION  3:   9 94(sub) 110(all), aP(31, 0)   13.81   14.56   15.38  62.62  64.96  83.43 pr:   2477.64, r:    2477.64
UM TTTSOLUTION  4:  10 99(sub) 108(all), aP(44, 0)   10.64   14.56   15.34 117.64  91.20 106.62 pr:   1982.88, r:    1982.88
UM TTTSOLUTION  5:  11 104(sub) 104(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.22  89.83 pr:    495.63, r:     991.26
Peak table: 110(sub) 110(all)
Best cell:   101 indexed, Niggli mC(39, 2):    19.65     8.03    13.09    90.22   106.24    89.70 prim:    991.33, red:    1982.67
UM TTTSOLUTION  1:  12 101(sub) 110(all), mC(39, 2)   19.65    8.03   13.09  90.22 106.24  89.70 pr:    991.33, r:    1982.67
UM TTTSOLUTION  2:  13 108(sub) 110(all), aP(31, 0)   10.37   10.63   15.33  88.79  82.26  62.65 pr:   1487.21, r:    1487.21
UM TTTSOLUTION  3:  14 94(sub) 110(all), aP(31, 0)   13.81   14.56   15.38  62.62  64.96  83.43 pr:   2477.64, r:    2477.64
UM TTTSOLUTION  4:  15 99(sub) 108(all), aP(44, 0)   10.64   14.56   15.34 117.64  91.20 106.62 pr:   1982.88, r:    1982.88
UM TTTSOLUTION  5:  16 104(sub) 104(all), mI(41, 2)    6.55    8.02   18.90  89.75  93.22  89.83 pr:    495.63, r:     991.26
Peak table: 110(sub) 110(all)
Best cell:   101 indexed, Niggli mC(39, 2):    19.65     8.03    13.09    90.22   106.24    89.70 prim:    991.33, red:    1982.67
Make subset: 0.00001
Make T-vectors: 0.00566
Make unit cell: 0.05335
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002402   -0.002120   -0.001257   (  0.000001    0.000005    0.000001 )
       0.002344   -0.000344   -0.001179   (  0.000001    0.000005    0.000001 )
       0.000499   -0.001570    0.001009   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.027(13) 10.594(12)  13.091(18)       
      104.94(11)  90.18(12)  111.96(13)  
      V = 991(2) 
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002400   -0.002119   -0.001257   (  0.000008    0.000003    0.000001 )
       0.002345   -0.000343   -0.001179   (  0.000007    0.000003    0.000001 )
       0.000498   -0.001571    0.001009   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.027(13) 10.594(12)  13.091(18)       
      104.94(11)  90.18(12)  111.96(13)  
      V = 991(2) 
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002400   -0.002119   -0.001257   (  0.000008    0.000003    0.000001 )
       0.002345   -0.000343   -0.001179   (  0.000007    0.000003    0.000001 )
       0.000498   -0.001571    0.001009   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.027(13) 10.594(12)  13.091(18)       
      104.94(11)  90.18(12)  111.96(13)  
      V = 991(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002400   -0.002119   -0.001257   (  0.000008    0.000003    0.000001 )
       0.002345   -0.000343   -0.001179   (  0.000007    0.000003    0.000001 )
       0.000498   -0.001571    0.001009   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.027(13) 10.594(12)  13.091(18)       
      104.94(11)  90.18(12)  111.96(13)  
      V = 991(2) 
   No constraint
   UB - matrix:
       0.001060    0.001341    0.001257   (  0.000002    0.000007    0.000001 )
       0.000171   -0.002517    0.001179   (  0.000001    0.000005    0.000001 )
       0.000785   -0.001283   -0.001009   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001341    0.001257   (  0.000002    0.000007    0.000001 )
       0.000171   -0.002517    0.001179   (  0.000001    0.000005    0.000001 )
       0.000785   -0.001283   -0.001009   (  0.000001    0.000004    0.000001 )
   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 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      19.65(2)    8.027(10) 13.091(15)       
      90.18(10) 106.21(9)   89.70(9)   
      V = 1983(4) 
    unit cell:
      19.63(3)   8.01(3) 13.125(5)       
      90.0     106.17(7) 90.0      
      V = 1983(8) 
   No constraint
   UB - matrix:
       0.001060    0.001333    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002523    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001333    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002523    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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 137 obs out of 137 (total:137,skipped:0) (100.00%)
    unit cell:
      19.640(19)   8.027(10) 13.097(14)       
      89.96(9)   106.16(9)   89.75(9)   
      V = 1983(4) 
    unit cell:
      19.67(2)   7.992(17) 13.137(5)       
      90.0     106.20(5)   90.0      
      V = 1983(5) 
   No constraint
   UB - matrix:
       0.001060    0.001333    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002523    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001333    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002523    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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 137 obs out of 137 (total:137,skipped:0) (100.00%)
    unit cell:
      19.640(19)   8.027(10) 13.097(14)       
      89.96(9)   106.16(9)   89.75(9)   
      V = 1983(4) 
    unit cell:
      19.67(2)   7.992(17) 13.137(5)       
      90.0     106.20(5)   90.0      
      V = 1983(5) 
   No constraint
   UB - matrix:
       0.001060    0.001333    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002523    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001333    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002523    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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 137 obs out of 137 (total:137,skipped:0) (100.00%)
    unit cell:
      19.640(19)   8.027(10) 13.097(14)       
      89.96(9)   106.16(9)   89.75(9)   
      V = 1983(4) 
    unit cell:
      19.67(2)   7.992(17) 13.137(5)       
      90.0     106.20(5)   90.0      
      V = 1983(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:14 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:14 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: 646 peaks in the peak location table
646 peak locations are merged to 140 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 140 unindexed peaks to the CrysAlis peak table (140 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:14 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...
110 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 1726743374!
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:   1 104(sub) 110(all), mC(39, 2)   19.63    8.03   13.10  90.23 106.24  89.82 pr:    991.13, r:    1982.26
UM TTTSOLUTION  2:   2 106(sub) 110(all), aP(44, 0)   10.60   13.10   15.78 103.74 100.53 104.93 pr:   1985.46, r:    1985.46
UM TTTSOLUTION  3:   3 104(sub) 104(all), mI(41, 2)    6.55    8.03   18.88  89.89  93.21  89.77 pr:    495.57, r:     991.13
UM TTTSOLUTION  4:   4 108(sub) 100(all), mC(27, 2)   20.33    8.04   19.64  89.79 111.95  89.88 pr:   1488.66, r:    2977.32
Peak table: 110(sub) 110(all)
Best cell:   104 indexed, Niggli mC(39, 2):    19.63     8.03    13.10    90.23   106.24    89.82 prim:    991.13, red:    1982.26
UM TTTSOLUTION  1:   5 104(sub) 110(all), mC(39, 2)   19.63    8.03   13.10  90.23 106.24  89.82 pr:    991.13, r:    1982.26
UM TTTSOLUTION  2:   6 106(sub) 110(all), aP(44, 0)   10.60   13.10   15.78 103.74 100.53 104.93 pr:   1985.46, r:    1985.46
UM TTTSOLUTION  3:   7 104(sub) 104(all), mI(41, 2)    6.55    8.03   18.88  89.89  93.21  89.77 pr:    495.57, r:     991.13
UM TTTSOLUTION  4:   8 108(sub) 100(all), mC(27, 2)   20.33    8.04   19.64  89.79 111.95  89.88 pr:   1488.66, r:    2977.32
Peak table: 110(sub) 110(all)
Best cell:   104 indexed, Niggli mC(39, 2):    19.63     8.03    13.10    90.23   106.24    89.82 prim:    991.13, red:    1982.26
UM TTTSOLUTION  1:   9 104(sub) 110(all), mC(39, 2)   19.63    8.03   13.10  90.23 106.24  89.82 pr:    991.13, r:    1982.26
UM TTTSOLUTION  2:  10 106(sub) 110(all), aP(44, 0)   10.60   13.10   15.78 103.74 100.53 104.93 pr:   1985.46, r:    1985.46
UM TTTSOLUTION  3:  11 103(sub) 110(all), aP(31, 0)   13.82   14.57   15.39  62.65  65.02  83.41 pr:   2481.61, r:    2481.61
UM TTTSOLUTION  4:  12 97(sub) 108(all), aP(31, 0)   10.59   15.60   19.76  72.83  82.68  72.96 pr:   2979.84, r:    2979.84
UM TTTSOLUTION  5:  13 104(sub) 104(all), mI(41, 2)    6.55    8.03   18.88  89.89  93.21  89.77 pr:    495.57, r:     991.13
UM TTTSOLUTION  6:  14 108(sub) 100(all), mC(27, 2)   20.33    8.04   19.64  89.79 111.95  89.88 pr:   1488.66, r:    2977.32
Peak table: 110(sub) 110(all)
Best cell:   104 indexed, Niggli mC(39, 2):    19.63     8.03    13.10    90.23   106.24    89.82 prim:    991.13, red:    1982.26
UM TTTSOLUTION  1:  15 104(sub) 110(all), mC(39, 2)   19.63    8.03   13.10  90.23 106.24  89.82 pr:    991.13, r:    1982.26
UM TTTSOLUTION  2:  16 106(sub) 110(all), aP(44, 0)   10.60   13.10   15.78 103.74 100.53 104.93 pr:   1985.46, r:    1985.46
UM TTTSOLUTION  3:  17 103(sub) 110(all), aP(31, 0)   13.82   14.57   15.39  62.65  65.02  83.41 pr:   2481.61, r:    2481.61
UM TTTSOLUTION  4:  18 97(sub) 108(all), aP(31, 0)   10.59   15.60   19.76  72.83  82.68  72.96 pr:   2979.84, r:    2979.84
UM TTTSOLUTION  5:  19 104(sub) 104(all), mI(41, 2)    6.55    8.03   18.88  89.89  93.21  89.77 pr:    495.57, r:     991.13
UM TTTSOLUTION  6:  20 108(sub) 100(all), mC(27, 2)   20.33    8.04   19.64  89.79 111.95  89.88 pr:   1488.66, r:    2977.32
Peak table: 110(sub) 110(all)
Best cell:   104 indexed, Niggli mC(39, 2):    19.63     8.03    13.10    90.23   106.24    89.82 prim:    991.13, red:    1982.26
Make subset: 0.00000
Make T-vectors: 0.00584
Make unit cell: 0.04763
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002408   -0.002123   -0.001256   (  0.000001    0.000005    0.000001 )
       0.002341   -0.000345   -0.001179   (  0.000001    0.000005    0.000001 )
       0.000494   -0.001572    0.001009   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.037(12) 10.595(12)  13.094(17)       
      104.94(11)  90.21(11)  112.03(12)  
      V = 992(2) 
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002403   -0.002120   -0.001256   (  0.000007    0.000003    0.000001 )
       0.002340   -0.000345   -0.001179   (  0.000006    0.000003    0.000001 )
       0.000494   -0.001572    0.001008   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.037(12) 10.595(12)  13.094(17)       
      104.94(11)  90.21(11)  112.03(12)  
      V = 992(2) 
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002403   -0.002120   -0.001256   (  0.000007    0.000003    0.000001 )
       0.002340   -0.000345   -0.001179   (  0.000006    0.000003    0.000001 )
       0.000494   -0.001572    0.001008   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.037(12) 10.595(12)  13.094(17)       
      104.94(11)  90.21(11)  112.03(12)  
      V = 992(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
      -0.002403   -0.002120   -0.001256   (  0.000007    0.000003    0.000001 )
       0.002340   -0.000345   -0.001179   (  0.000006    0.000003    0.000001 )
       0.000494   -0.001572    0.001008   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000011    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.037(12) 10.595(12)  13.094(17)       
      104.94(11)  90.21(11)  112.03(12)  
      V = 992(2) 
   No constraint
   UB - matrix:
       0.001060    0.001343    0.001256   (  0.000001    0.000006    0.000001 )
       0.000172   -0.002512    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001008   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001343    0.001256   (  0.000001    0.000006    0.000001 )
       0.000172   -0.002512    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001008   (  0.000001    0.000004    0.000001 )
   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 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
      19.64(2)   8.037(10) 13.094(14)       
      90.21(9) 106.24(9)   89.73(9)   
      V = 1985(4) 
    unit cell:
      19.64(3)   8.02(3) 13.127(5)       
      90.0     106.20(7) 90.0      
      V = 1985(8) 
   No constraint
   UB - matrix:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002524    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002524    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
      19.639(19)   8.024(10) 13.098(14)       
      89.96(9)   106.17(9)   89.78(9)   
      V = 1982(4) 
    unit cell:
      19.67(2)   7.991(17) 13.135(5)       
      90.0     106.20(5)   90.0      
      V = 1982(5) 
   No constraint
   UB - matrix:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002524    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002524    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
      19.639(19)   8.024(10) 13.098(14)       
      89.96(9)   106.17(9)   89.78(9)   
      V = 1982(4) 
    unit cell:
      19.67(2)   7.991(17) 13.135(5)       
      90.0     106.20(5)   90.0      
      V = 1982(5) 
   No constraint
   UB - matrix:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002524    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002524    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001279   -0.001007   (  0.000001    0.000004    0.000001 )
   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 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
      19.639(19)   8.024(10) 13.098(14)       
      89.96(9)   106.17(9)   89.78(9)   
      V = 1982(4) 
    unit cell:
      19.67(2)   7.991(17) 13.135(5)       
      90.0     106.20(5)   90.0      
      V = 1982(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:14 2024)
*******************************************************************************************************

Bravais lattice type: C

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:14 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: 652 peaks in the peak location table
652 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 12:56:14 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...
114 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 1726743374!
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:   1 104(sub) 108(all), mI(41, 2)    6.55    8.02   18.88  89.92  93.23  89.82 pr:    494.71, r:     989.42
UM TTTSOLUTION  2:   2 88(sub) 112(all), aP(31, 0)   10.60   19.64   22.47  82.85  85.72  75.07 pr:   4479.68, r:    4479.68
UM TTTSOLUTION  3:   3 101(sub) 110(all), mC(39, 2)   19.71    8.04   19.64  90.14 106.14  89.42 pr:   1494.60, r:    2989.20
UM TTTSOLUTION  4:   4 104(sub) 110(all), mI(39, 2)   13.09    8.02   19.68  89.61 106.15  90.09 pr:    992.48, r:    1984.96
UM TTTSOLUTION  5:   5 103(sub) 106(all), aP(44, 0)   10.35   10.65   18.45  93.54  98.49  97.69 pr:   1984.91, r:    1984.91
UM TTTSOLUTION  6:   6 98(sub) 106(all), aP(31, 0)   10.68   15.50   19.77  72.81  82.67  73.24 pr:   2990.36, r:    2990.36
Peak table: 114(sub) 114(all)
Best cell:   104 indexed, Niggli mI(41, 2):     6.55     8.02    18.88    89.92    93.23    89.82 prim:    494.71, red:     989.42
UM TTTSOLUTION  1:   7 104(sub) 108(all), mI(41, 2)    6.55    8.02   18.88  89.92  93.23  89.82 pr:    494.71, r:     989.42
UM TTTSOLUTION  2:   8 88(sub) 112(all), aP(31, 0)   10.60   19.64   22.47  82.85  85.72  75.07 pr:   4479.68, r:    4479.68
UM TTTSOLUTION  3:   9 101(sub) 110(all), mC(39, 2)   19.71    8.04   19.64  90.14 106.14  89.42 pr:   1494.60, r:    2989.20
UM TTTSOLUTION  4:  10 104(sub) 110(all), mI(39, 2)   13.09    8.02   19.68  89.61 106.15  90.09 pr:    992.48, r:    1984.96
UM TTTSOLUTION  5:  11 99(sub) 106(all), aP(44, 0)   10.36   13.91   18.45 102.69  98.55 100.94 pr:   2495.73, r:    2495.73
UM TTTSOLUTION  6:  12 98(sub) 106(all), aP(31, 0)   10.68   15.50   19.77  72.81  82.67  73.24 pr:   2990.36, r:    2990.36
UM TTTSOLUTION  7:  13 105(sub) 104(all), mI(27, 2)   26.19    8.03   20.37  90.31 111.94  90.16 pr:   1986.98, r:    3973.95
Peak table: 114(sub) 114(all)
Best cell:   104 indexed, Niggli mI(41, 2):     6.55     8.02    18.88    89.92    93.23    89.82 prim:    494.71, red:     989.42
UM TTTSOLUTION  1:  14 104(sub) 108(all), mI(41, 2)    6.55    8.02   18.88  89.92  93.23  89.82 pr:    494.71, r:     989.42
UM TTTSOLUTION  2:  15 88(sub) 112(all), aP(31, 0)   10.60   19.64   22.47  82.85  85.72  75.07 pr:   4479.68, r:    4479.68
UM TTTSOLUTION  3:  16 101(sub) 110(all), mC(39, 2)   19.71    8.04   19.64  90.14 106.14  89.42 pr:   1494.60, r:    2989.20
UM TTTSOLUTION  4:  17 104(sub) 110(all), mI(39, 2)   13.09    8.02   19.68  89.61 106.15  90.09 pr:    992.48, r:    1984.96
UM TTTSOLUTION  5:  18 99(sub) 106(all), aP(44, 0)   10.36   13.91   18.45 102.69  98.55 100.94 pr:   2495.73, r:    2495.73
UM TTTSOLUTION  6:  19 98(sub) 106(all), aP(31, 0)   10.68   15.50   19.77  72.81  82.67  73.24 pr:   2990.36, r:    2990.36
UM TTTSOLUTION  7:  20 105(sub) 104(all), mI(27, 2)   26.19    8.03   20.37  90.31 111.94  90.16 pr:   1986.98, r:    3973.95
Peak table: 114(sub) 114(all)
Best cell:   104 indexed, Niggli mI(41, 2):     6.55     8.02    18.88    89.92    93.23    89.82 prim:    494.71, red:     989.42
UM TTTSOLUTION  1:  21 104(sub) 108(all), mI(41, 2)    6.55    8.02   18.88  89.92  93.23  89.82 pr:    494.71, r:     989.42
UM TTTSOLUTION  2:  22 88(sub) 112(all), aP(31, 0)   10.60   19.64   22.47  82.85  85.72  75.07 pr:   4479.68, r:    4479.68
UM TTTSOLUTION  3:  23 101(sub) 110(all), mC(39, 2)   19.71    8.04   19.64  90.14 106.14  89.42 pr:   1494.60, r:    2989.20
UM TTTSOLUTION  4:  24 104(sub) 110(all), mI(39, 2)   13.09    8.02   19.68  89.61 106.15  90.09 pr:    992.48, r:    1984.96
UM TTTSOLUTION  5:  25 99(sub) 106(all), aP(44, 0)   10.36   13.91   18.45 102.69  98.55 100.94 pr:   2495.73, r:    2495.73
UM TTTSOLUTION  6:  26 98(sub) 106(all), aP(31, 0)   10.68   15.50   19.77  72.81  82.67  73.24 pr:   2990.36, r:    2990.36
UM TTTSOLUTION  7:  27 105(sub) 104(all), mI(27, 2)   26.19    8.03   20.37  90.31 111.94  90.16 pr:   1986.98, r:    3973.95
Peak table: 114(sub) 114(all)
Best cell:   104 indexed, Niggli mI(41, 2):     6.55     8.02    18.88    89.92    93.23    89.82 prim:    494.71, red:     989.42
Make subset: 0.00000
Make T-vectors: 0.00488
Make unit cell: 0.05950
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
      -0.002511   -0.002410   -0.002124   (  0.000001    0.000005    0.000001 )
      -0.002359    0.002347   -0.000342   (  0.000001    0.000005    0.000001 )
       0.002017    0.000497   -0.001571   (  0.000001    0.000004    0.000001 )
   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:
        6.547(8)   8.034(12) 10.594(12)       
      111.98(12) 104.95(10)  90.21(11)  
      V = 496(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
      -0.002513   -0.002401   -0.002120   (  0.000002    0.000007    0.000003 )
      -0.002358    0.002341   -0.000344   (  0.000001    0.000006    0.000002 )
       0.002017    0.000497   -0.001571   (  0.000001    0.000005    0.000002 )
   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:
        6.547(8)   8.034(12) 10.594(12)       
      111.98(12) 104.95(10)  90.21(11)  
      V = 496(1) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
      -0.002513   -0.002401   -0.002120   (  0.000002    0.000007    0.000003 )
      -0.002358    0.002341   -0.000344   (  0.000001    0.000006    0.000002 )
       0.002017    0.000497   -0.001571   (  0.000001    0.000005    0.000002 )
   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:
        6.547(8)   8.034(12) 10.594(12)       
      111.98(12) 104.95(10)  90.21(11)  
      V = 496(1) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
      -0.002513   -0.002401   -0.002120   (  0.000002    0.000007    0.000003 )
      -0.002358    0.002341   -0.000344   (  0.000001    0.000006    0.000002 )
       0.002017    0.000497   -0.001571   (  0.000001    0.000005    0.000002 )
   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:
        6.547(8)   8.034(12) 10.594(12)       
      111.98(12) 104.95(10)  90.21(11)  
      V = 496(1) 
   No constraint
   UB - matrix:
      -0.001453    0.001336    0.001059   (  0.000001    0.000005    0.000001 )
      -0.002186   -0.002516    0.000171   (  0.000001    0.000005    0.000001 )
       0.002802   -0.001285    0.000785   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001453    0.001336    0.001059   (  0.000001    0.000005    0.000001 )
      -0.002186   -0.002516    0.000171   (  0.000001    0.000005    0.000001 )
       0.002802   -0.001285    0.000785   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 108 obs out of 114 (total:114,skipped:0) (94.74%)
    unit cell:
       6.547(7)  8.031(10) 18.920(19)       
      89.67(9)  93.21(8)   89.82(9)   
      V = 993(2) 
    unit cell:
       6.5746(17)  7.98(2) 18.97(2)       
      90.0        93.26(4) 90.0     
      V = 993(3) 
   No constraint
   UB - matrix:
      -0.001451    0.001335    0.001060   (  0.000002    0.000005    0.000001 )
      -0.002188   -0.002525    0.000169   (  0.000002    0.000005    0.000001 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001451    0.001335    0.001060   (  0.000002    0.000005    0.000001 )
      -0.002188   -0.002525    0.000169   (  0.000002    0.000005    0.000001 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 141 obs out of 141 (total:141,skipped:0) (100.00%)
    unit cell:
       6.549(7)  8.021(10) 18.894(19)       
      89.76(9)  93.28(8)   90.04(9)   
      V = 991(2) 
    unit cell:
       6.567(2)  7.989(17) 18.917(17)       
      90.0      93.28(5)   90.0       
      V = 991(2) 
   No constraint
   UB - matrix:
      -0.001451    0.001335    0.001060   (  0.000002    0.000005    0.000001 )
      -0.002188   -0.002525    0.000169   (  0.000002    0.000005    0.000001 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001451    0.001335    0.001060   (  0.000002    0.000005    0.000001 )
      -0.002188   -0.002525    0.000169   (  0.000002    0.000005    0.000001 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 141 obs out of 141 (total:141,skipped:0) (100.00%)
    unit cell:
       6.549(7)  8.021(10) 18.894(19)       
      89.76(9)  93.28(8)   90.04(9)   
      V = 991(2) 
    unit cell:
       6.567(2)  7.989(17) 18.917(17)       
      90.0      93.28(5)   90.0       
      V = 991(2) 
   No constraint
   UB - matrix:
      -0.001451    0.001335    0.001060   (  0.000002    0.000005    0.000001 )
      -0.002188   -0.002525    0.000169   (  0.000002    0.000005    0.000001 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001451    0.001335    0.001060   (  0.000002    0.000005    0.000001 )
      -0.002188   -0.002525    0.000169   (  0.000002    0.000005    0.000001 )
       0.002800   -0.001280    0.000786   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 141 obs out of 141 (total:141,skipped:0) (100.00%)
    unit cell:
       6.549(7)  8.021(10) 18.894(19)       
      89.76(9)  93.28(8)   90.04(9)   
      V = 991(2) 
    unit cell:
       6.567(2)  7.989(17) 18.917(17)       
      90.0      93.28(5)   90.0       
      V = 991(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:15 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:15 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: 662 peaks in the peak location table
662 peak locations are merged to 143 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 143 unindexed peaks to the CrysAlis peak table (143 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:15 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...
112 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 1726743375!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 106(sub) 108(all), mC(39, 2)   19.70    8.02   13.09  90.09 106.11  89.53 pr:    994.19, r:    1988.38
UM TTTSOLUTION  2:   2 100(sub) 112(all), aP(44, 0)   10.94   13.88   17.35  91.30 101.61 104.50 pr:   2489.96, r:    2489.96
UM TTTSOLUTION  3:   3 102(sub) 110(all), aP(31, 0)   13.09   15.64   15.72  74.47  75.89  79.83 pr:   2985.46, r:    2985.46
UM TTTSOLUTION  4:   4 99(sub) 112(all), aP(31, 0)   10.61   13.09   15.65  79.91  72.63  75.10 pr:   1993.31, r:    1993.31
UM TTTSOLUTION  5:   5 106(sub) 106(all), mI(41, 2)    6.55    8.03   18.89  89.80  93.19  89.77 pr:    495.69, r:     991.39
UM TTTSOLUTION  6:   6 107(sub) 106(all), mI(27, 2)   19.64    8.04   18.95  90.49  93.25  90.11 pr:   1492.95, r:    2985.91
UM TTTSOLUTION  7:   7 107(sub) 104(all), mI(17, 2)   19.64   24.09   18.95  90.48  93.22  90.14 pr:   4476.84, r:    8953.67
Peak table: 112(sub) 112(all)
Best cell:   106 indexed, Niggli mC(39, 2):    19.70     8.02    13.09    90.09   106.11    89.53 prim:    994.19, red:    1988.38
UM TTTSOLUTION  1:   8 106(sub) 108(all), mC(39, 2)   19.70    8.02   13.09  90.09 106.11  89.53 pr:    994.19, r:    1988.38
UM TTTSOLUTION  2:   9 100(sub) 112(all), aP(44, 0)   10.94   13.88   17.35  91.30 101.61 104.50 pr:   2489.96, r:    2489.96
UM TTTSOLUTION  3:  10 102(sub) 110(all), aP(31, 0)   13.09   15.64   15.72  74.47  75.89  79.83 pr:   2985.46, r:    2985.46
UM TTTSOLUTION  4:  11 99(sub) 112(all), aP(31, 0)   10.61   13.09   15.65  79.91  72.63  75.10 pr:   1993.31, r:    1993.31
UM TTTSOLUTION  5:  12 106(sub) 106(all), mI(41, 2)    6.55    8.03   18.89  89.80  93.19  89.77 pr:    495.69, r:     991.39
UM TTTSOLUTION  6:  13 107(sub) 106(all), mI(27, 2)   19.64    8.04   18.95  90.49  93.25  90.11 pr:   1492.95, r:    2985.91
UM TTTSOLUTION  7:  14 98(sub) 106(all), mC(29, 2)   14.59   27.31   17.84  90.49 102.20  89.03 pr:   3473.33, r:    6946.65
Peak table: 112(sub) 112(all)
Best cell:   106 indexed, Niggli mC(39, 2):    19.70     8.02    13.09    90.09   106.11    89.53 prim:    994.19, red:    1988.38
UM TTTSOLUTION  1:  15 106(sub) 108(all), mC(39, 2)   19.70    8.02   13.09  90.09 106.11  89.53 pr:    994.19, r:    1988.38
UM TTTSOLUTION  2:  16 100(sub) 112(all), aP(44, 0)   10.94   13.88   17.35  91.30 101.61 104.50 pr:   2489.96, r:    2489.96
UM TTTSOLUTION  3:  17 102(sub) 110(all), aP(31, 0)   13.09   15.64   15.72  74.47  75.89  79.83 pr:   2985.46, r:    2985.46
UM TTTSOLUTION  4:  18 99(sub) 112(all), aP(31, 0)   10.61   13.09   15.65  79.91  72.63  75.10 pr:   1993.31, r:    1993.31
UM TTTSOLUTION  5:  19 106(sub) 106(all), mI(41, 2)    6.55    8.03   18.89  89.80  93.19  89.77 pr:    495.69, r:     991.39
UM TTTSOLUTION  6:  20 107(sub) 106(all), mI(27, 2)   19.64    8.04   18.95  90.49  93.25  90.11 pr:   1492.95, r:    2985.91
UM TTTSOLUTION  7:  21 98(sub) 106(all), mC(29, 2)   14.59   27.31   17.84  90.49 102.20  89.03 pr:   3473.33, r:    6946.65
Peak table: 112(sub) 112(all)
Best cell:   106 indexed, Niggli mC(39, 2):    19.70     8.02    13.09    90.09   106.11    89.53 prim:    994.19, red:    1988.38
UM TTTSOLUTION  1:  22 106(sub) 108(all), mC(39, 2)   19.70    8.02   13.09  90.09 106.11  89.53 pr:    994.19, r:    1988.38
UM TTTSOLUTION  2:  23 100(sub) 112(all), aP(44, 0)   10.94   13.88   17.35  91.30 101.61 104.50 pr:   2489.96, r:    2489.96
UM TTTSOLUTION  3:  24 102(sub) 110(all), aP(31, 0)   13.09   15.64   15.72  74.47  75.89  79.83 pr:   2985.46, r:    2985.46
UM TTTSOLUTION  4:  25 109(sub) 110(all), aP(44, 0)   10.63   13.09   15.75 104.13 100.22 105.05 pr:   1983.38, r:    1983.38
UM TTTSOLUTION  5:  26 106(sub) 106(all), mI(41, 2)    6.55    8.03   18.89  89.80  93.19  89.77 pr:    495.69, r:     991.39
UM TTTSOLUTION  6:  27 107(sub) 106(all), mI(27, 2)   19.64    8.04   18.95  90.49  93.25  90.11 pr:   1492.95, r:    2985.91
UM TTTSOLUTION  7:  28 98(sub) 106(all), mC(29, 2)   14.59   27.31   17.84  90.49 102.20  89.03 pr:   3473.33, r:    6946.65
Peak table: 112(sub) 112(all)
Best cell:   106 indexed, Niggli mC(39, 2):    19.70     8.02    13.09    90.09   106.11    89.53 prim:    994.19, red:    1988.38
Make subset: 0.00001
Make T-vectors: 0.00577
Make unit cell: 0.07613
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
   UB - matrix:
      -0.002386   -0.002112   -0.001255   (  0.000002    0.000005    0.000001 )
       0.002352   -0.000340   -0.001179   (  0.000002    0.000005    0.000001 )
       0.000503   -0.001568    0.001009   (  0.000002    0.000004    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.030(12) 10.594(12)  13.094(17)       
      104.94(11)  90.20(12)  112.00(12)  
      V = 992(2) 
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
   UB - matrix:
      -0.002403   -0.002120   -0.001256   (  0.000008    0.000003    0.000001 )
       0.002343   -0.000344   -0.001179   (  0.000006    0.000003    0.000001 )
       0.000496   -0.001571    0.001009   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.030(12) 10.594(12)  13.094(17)       
      104.94(11)  90.20(12)  112.00(12)  
      V = 992(2) 
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
   UB - matrix:
      -0.002403   -0.002120   -0.001256   (  0.000008    0.000003    0.000001 )
       0.002343   -0.000344   -0.001179   (  0.000006    0.000003    0.000001 )
       0.000496   -0.001571    0.001009   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.030(12) 10.594(12)  13.094(17)       
      104.94(11)  90.20(12)  112.00(12)  
      V = 992(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 112 obs out of 112 (total:112,skipped:0) (100.00%)
   UB - matrix:
      -0.002403   -0.002120   -0.001256   (  0.000008    0.000003    0.000001 )
       0.002343   -0.000344   -0.001179   (  0.000006    0.000003    0.000001 )
       0.000496   -0.001571    0.001009   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.030(12) 10.594(12)  13.094(17)       
      104.94(11)  90.20(12)  112.00(12)  
      V = 992(2) 
   No constraint
   UB - matrix:
       0.001060    0.001343    0.001256   (  0.000001    0.000006    0.000001 )
       0.000172   -0.002515    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001281   -0.001009   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001343    0.001256   (  0.000001    0.000006    0.000001 )
       0.000172   -0.002515    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001281   -0.001009   (  0.000001    0.000004    0.000001 )
   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 112 obs out of 112 (total:112,skipped:0) (100.00%)
    unit cell:
      19.65(2)    8.030(10) 13.094(14)       
      90.20(10) 106.23(9)   89.73(9)   
      V = 1983(4) 
    unit cell:
      19.65(3)   8.00(3) 13.132(5)       
      90.0     106.20(7) 90.0      
      V = 1983(8) 
   No constraint
   UB - matrix:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002525    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002525    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000004    0.000001 )
   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 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
      19.642(18)   8.019(10) 13.098(14)       
      89.96(9)   106.17(9)   89.78(9)   
      V = 1982(4) 
    unit cell:
      19.667(19)   7.989(17) 13.134(5)       
      90.0       106.20(5)   90.0      
      V = 1982(5) 
   No constraint
   UB - matrix:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002525    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002525    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000004    0.000001 )
   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 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
      19.642(18)   8.019(10) 13.098(14)       
      89.96(9)   106.17(9)   89.78(9)   
      V = 1982(4) 
    unit cell:
      19.667(19)   7.989(17) 13.134(5)       
      90.0       106.20(5)   90.0      
      V = 1982(5) 
   No constraint
   UB - matrix:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002525    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000004    0.000001 )
   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:
       0.001060    0.001335    0.001256   (  0.000001    0.000005    0.000001 )
       0.000169   -0.002525    0.001179   (  0.000001    0.000005    0.000001 )
       0.000786   -0.001280   -0.001007   (  0.000001    0.000004    0.000001 )
   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 143 obs out of 143 (total:143,skipped:0) (100.00%)
    unit cell:
      19.642(18)   8.019(10) 13.098(14)       
      89.96(9)   106.17(9)   89.78(9)   
      V = 1982(4) 
    unit cell:
      19.667(19)   7.989(17) 13.134(5)       
      90.0       106.20(5)   90.0      
      V = 1982(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:15 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: 673 peaks in the peak location table
673 peak locations are merged to 147 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 147 unindexed peaks to the CrysAlis peak table (147 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:15 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...
118 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 1726743375!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 114(sub) 114(all), mI(39, 2)   13.10    8.02   19.68  89.65 106.28  90.24 pr:    991.66, r:    1983.31
UM TTTSOLUTION  2:   2 111(sub) 118(all), aP(44, 0)   10.93   17.96   20.66 101.15  93.49  91.72 pr:   3967.71, r:    3967.71
UM TTTSOLUTION  3:   3 99(sub) 116(all), aP(44, 0)   10.93   22.39   24.62  97.67  94.22  90.20 pr:   5954.12, r:    5954.12
UM TTTSOLUTION  4:   4 100(sub) 118(all), aP(44, 0)   10.93   13.89   17.30  91.18 101.83 104.41 pr:   2481.50, r:    2481.50
UM TTTSOLUTION  5:   5 109(sub) 114(all), mC(39, 2)   19.68    8.02   19.65  90.28 106.30  89.65 pr:   1487.21, r:    2974.43
UM TTTSOLUTION  6:   6 106(sub) 112(all), mI(41, 2)    6.55    8.02   18.90  89.79  93.15  89.74 pr:    495.55, r:     991.10
UM TTTSOLUTION  7:   7 98(sub) 110(all), aP(31, 0)   10.66   15.49   19.77  72.75  82.82  73.06 pr:   2978.58, r:    2978.58
Peak table: 118(sub) 118(all)
Best cell:   114 indexed, Niggli mI(39, 2):    13.10     8.02    19.68    89.65   106.28    90.24 prim:    991.66, red:    1983.31
UM TTTSOLUTION  1:   8 114(sub) 114(all), mI(39, 2)   13.10    8.02   19.68  89.65 106.28  90.24 pr:    991.66, r:    1983.31
UM TTTSOLUTION  2:   9 111(sub) 118(all), aP(44, 0)   10.93   17.96   20.66 101.15  93.49  91.72 pr:   3967.71, r:    3967.71
UM TTTSOLUTION  3:  10 99(sub) 116(all), aP(44, 0)   10.93   22.39   24.62  97.67  94.22  90.20 pr:   5954.12, r:    5954.12
UM TTTSOLUTION  4:  11 100(sub) 118(all), aP(44, 0)   10.93   13.89   17.30  91.18 101.83 104.41 pr:   2481.50, r:    2481.50
UM TTTSOLUTION  5:  12 109(sub) 114(all), mC(39, 2)   19.68    8.02   19.65  90.28 106.30  89.65 pr:   1487.21, r:    2974.43
UM TTTSOLUTION  6:  13 106(sub) 112(all), mI(41, 2)    6.55    8.02   18.90  89.79  93.15  89.74 pr:    495.55, r:     991.10
UM TTTSOLUTION  7:  14 98(sub) 110(all), aP(31, 0)   10.66   15.49   19.77  72.75  82.82  73.06 pr:   2978.58, r:    2978.58
Peak table: 118(sub) 118(all)
Best cell:   114 indexed, Niggli mI(39, 2):    13.10     8.02    19.68    89.65   106.28    90.24 prim:    991.66, red:    1983.31
UM TTTSOLUTION  1:  15 114(sub) 114(all), mI(39, 2)   13.10    8.02   19.68  89.65 106.28  90.24 pr:    991.66, r:    1983.31
UM TTTSOLUTION  2:  16 100(sub) 118(all), aP(44, 0)   10.93   13.89   17.30  91.18 101.83 104.41 pr:   2481.50, r:    2481.50
UM TTTSOLUTION  3:  17 111(sub) 118(all), aP(44, 0)   10.93   17.96   20.66 101.15  93.49  91.72 pr:   3967.71, r:    3967.71
UM TTTSOLUTION  4:  18 99(sub) 116(all), aP(44, 0)   10.93   22.39   24.62  97.67  94.22  90.20 pr:   5954.12, r:    5954.12
UM TTTSOLUTION  5:  19 106(sub) 118(all), aP(44, 0)   10.33   10.92   17.96  91.69 101.17  93.51 pr:   1983.76, r:    1983.76
UM TTTSOLUTION  6:  20 109(sub) 114(all), mC(39, 2)   19.68    8.02   19.65  90.28 106.30  89.65 pr:   1487.21, r:    2974.43
UM TTTSOLUTION  7:  21 106(sub) 112(all), mI(41, 2)    6.55    8.02   18.90  89.79  93.15  89.74 pr:    495.55, r:     991.10
Peak table: 118(sub) 118(all)
Best cell:   114 indexed, Niggli mI(39, 2):    13.10     8.02    19.68    89.65   106.28    90.24 prim:    991.66, red:    1983.31
UM TTTSOLUTION  1:  22 114(sub) 114(all), mI(39, 2)   13.10    8.02   19.68  89.65 106.28  90.24 pr:    991.66, r:    1983.31
UM TTTSOLUTION  2:  23 100(sub) 118(all), aP(44, 0)   10.93   13.89   17.30  91.18 101.83 104.41 pr:   2481.50, r:    2481.50
UM TTTSOLUTION  3:  24 111(sub) 118(all), aP(44, 0)   10.93   17.96   20.66 101.15  93.49  91.72 pr:   3967.71, r:    3967.71
UM TTTSOLUTION  4:  25 99(sub) 116(all), aP(44, 0)   10.93   22.39   24.62  97.67  94.22  90.20 pr:   5954.12, r:    5954.12
UM TTTSOLUTION  5:  26 106(sub) 118(all), aP(44, 0)   10.33   10.92   17.96  91.69 101.17  93.51 pr:   1983.76, r:    1983.76
UM TTTSOLUTION  6:  27 109(sub) 114(all), mC(39, 2)   19.68    8.02   19.65  90.28 106.30  89.65 pr:   1487.21, r:    2974.43
UM TTTSOLUTION  7:  28 106(sub) 112(all), mI(41, 2)    6.55    8.02   18.90  89.79  93.15  89.74 pr:    495.55, r:     991.10
Peak table: 118(sub) 118(all)
Best cell:   114 indexed, Niggli mI(39, 2):    13.10     8.02    19.68    89.65   106.28    90.24 prim:    991.66, red:    1983.31
Make subset: 0.00000
Make T-vectors: 0.00562
Make unit cell: 0.07967
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002119    0.000197   (  0.000001    0.000005    0.000001 )
       0.002346    0.000343    0.001008   (  0.000001    0.000005    0.000001 )
       0.000507    0.001567   -0.001792   (  0.000001    0.000004    0.000001 )
   M - matrix:
       0.000012   -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:
       8.019(13) 10.925(16) 13.098(17)       
      69.60(13)  89.77(12)  68.66(14)  
      V = 992(2) 
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002119    0.000197   (  0.000007    0.000003    0.000001 )
       0.002346    0.000343    0.001008   (  0.000006    0.000002    0.000001 )
       0.000506    0.001567   -0.001792   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.019(13) 10.925(16) 13.098(17)       
      69.60(13)  89.77(12)  68.66(14)  
      V = 992(2) 
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002119    0.000197   (  0.000007    0.000003    0.000001 )
       0.002346    0.000343    0.001008   (  0.000006    0.000002    0.000001 )
       0.000506    0.001567   -0.001792   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.019(13) 10.925(16) 13.098(17)       
      69.60(13)  89.77(12)  68.66(14)  
      V = 992(2) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
      -0.002400    0.002119    0.000197   (  0.000007    0.000003    0.000001 )
       0.002346    0.000343    0.001008   (  0.000006    0.000002    0.000001 )
       0.000506    0.001567   -0.001792   (  0.000005    0.000002    0.000001 )
   M - matrix:
       0.000012   -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:
       8.019(13) 10.925(16) 13.098(17)       
      69.60(13)  89.77(12)  68.66(14)  
      V = 992(2) 
   No constraint
   UB - matrix:
      -0.001257   -0.001341   -0.001060   (  0.000001    0.000006    0.000001 )
      -0.001179    0.002518   -0.000171   (  0.000001    0.000005    0.000001 )
       0.001008    0.001289   -0.000784   (  0.000001    0.000005    0.000001 )
   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:
      -0.001257   -0.001341   -0.001060   (  0.000001    0.000006    0.000001 )
      -0.001179    0.002518   -0.000171   (  0.000001    0.000005    0.000001 )
       0.001008    0.001289   -0.000784   (  0.000001    0.000005    0.000001 )
   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 118 obs out of 118 (total:118,skipped:0) (100.00%)
    unit cell:
      13.098(14)   8.019(10) 19.67(2)       
      89.65(9)   106.28(9)   90.23(9) 
      V = 1983(4) 
    unit cell:
      13.135(5)   8.00(3) 19.66(3)       
      90.0      106.21(7) 90.0     
      V = 1983(8) 
   No constraint
   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 147 obs out of 147 (total:147,skipped:0) (100.00%)
    unit cell:
      13.101(13)   8.018(9) 19.651(18)       
      89.75(8)   106.20(8)  90.00(9)   
      V = 1982(4) 
    unit cell:
      13.139(5)   7.985(16) 19.675(19)       
      90.0      106.21(5)   90.0       
      V = 1982(5) 
   No constraint
   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 147 obs out of 147 (total:147,skipped:0) (100.00%)
    unit cell:
      13.101(13)   8.018(9) 19.651(18)       
      89.75(8)   106.20(8)  90.00(9)   
      V = 1982(4) 
    unit cell:
      13.139(5)   7.985(16) 19.675(19)       
      90.0      106.21(5)   90.0       
      V = 1982(5) 
   No constraint
   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 147 obs out of 147 (total:147,skipped:0) (100.00%)
    unit cell:
      13.101(13)   8.018(9) 19.651(18)       
      89.75(8)   106.20(8)  90.00(9)   
      V = 1982(4) 
    unit cell:
      13.139(5)   7.985(16) 19.675(19)       
      90.0      106.21(5)   90.0       
      V = 1982(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:56:16 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:16 2024)
*******************************************************************************************************

Bravais lattice type: I
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
673 peak locations are merged to 147 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 147 unindexed peaks to the CrysAlis peak table (147 with profile info)

   No constraint
   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 147 obs out of 147 (total:147,skipped:0) (100.00%)
    unit cell:
      13.101(13)   8.018(9) 19.651(18)       
      89.75(8)   106.20(8)  90.00(9)   
      V = 1982(4) 
    unit cell:
      13.139(5)   7.985(16) 19.675(19)       
      90.0      106.21(5)   90.0       
      V = 1982(5) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 39 monoclinic I

	100.000 %(147/147)

      13.101(13)   8.018(9) 19.651(18)       
      89.75(8)   106.20(8)  90.00(9)   
      V = 1982(4) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 12:56:16 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:56:16 2024)
ID: 16048; threads 62; handles 1562; mem 753620.00 (6125276.00)kB; time: 3d 1h 0m 21s

MEMORY INFO: Memory PF:12454.0, Ph:7411.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:736.0,peak PF: 966.5, WS: 355.8, 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!
 
MEMORY INFO: Memory PF:12456.0, Ph:7419.0, V:5983.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:737.8,peak PF: 966.5, WS: 357.6, 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 12:56:16 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
     13.10068 (    0.01339 )     8.01763 (    0.00924 )    19.65118 (    0.01783 )
     89.75060 (    0.08325 )   106.19584 (    0.08460 )    89.99569 (    0.08798 )
  V =      1982.15
Selected cell (from UM rr/UM ttt/UM f):
39    13.1007     8.0176    19.6512    89.7506   106.1958    89.9957         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 13.10068 8.01763 19.65118 89.75060 106.19584 89.99569
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:56:17 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000005    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000004    0.000001 )
   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 )
    unit cell:
      13.101(13)   8.018(9) 19.651(18)       
      89.75(8)   106.20(8)  90.00(9)   
      V = 1982(4) 
    unit cell:
      13.139(5)   7.985(16) 19.675(19)       
      90.0      106.21(5)   90.0       
      V = 1982(5) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=118, end=167,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_118.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.rpb
PROFFITPEAK info: 738 peaks in the peak location table
UB fit with 148 obs out of 155 (total:155,skipped:0) (95.48%)
   UB - matrix:
      -0.001256   -0.001332   -0.001059   (  0.000001    0.000004    0.000001 )
      -0.001178    0.002528   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001285   -0.000785   (  0.000001    0.000004    0.000001 )
   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 )
    unit cell:
      13.100(13)   8.013(9) 19.662(16)       
      89.66(8)   106.20(8)  89.99(8)   
      V = 1982(3) 
UB fit with 148 obs out of 155 (total:155,skipped:0) (95.48%)
   UB - matrix:
      -0.001256   -0.001332   -0.001059   (  0.000001    0.000004    0.000001 )
      -0.001178    0.002528   -0.000169   (  0.000001    0.000005    0.000001 )
       0.001007    0.001285   -0.000785   (  0.000001    0.000004    0.000001 )
   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 )
    unit cell:
      13.100(13)   8.013(9) 19.662(16)       
      89.66(8)   106.20(8)  89.99(8)   
      V = 1982(3) 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
   No constraint
   UB - matrix:
      -0.001256   -0.001332   -0.001060   (  0.000001    0.000004    0.000001 )
      -0.001178    0.002526   -0.000170   (  0.000001    0.000005    0.000001 )
       0.001008    0.001283   -0.000786   (  0.000000    0.000003    0.000001 )
   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:
      -0.001256   -0.001332   -0.001060   (  0.000001    0.000004    0.000001 )
      -0.001178    0.002526   -0.000170   (  0.000001    0.000005    0.000001 )
       0.001008    0.001283   -0.000786   (  0.000000    0.000003    0.000001 )
   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 149 obs out of 155 (total:155,skipped:0) (96.13%)
    unit cell:
      13.099(11)   8.017(8) 19.648(13)       
      89.66(7)   106.17(7)  90.00(8)   
      V = 1982(3) 
    unit cell:
      13.150(4)   7.972(14) 19.684(17)       
      90.0      106.19(5)   90.0       
      V = 1982(4) 
UB fit with 149 obs out of 155 (total:155,skipped:0) (96.13%)
   UB - matrix:
      -0.001256   -0.001332   -0.001060   (  0.000001    0.000004    0.000001 )
      -0.001178    0.002526   -0.000170   (  0.000001    0.000005    0.000001 )
       0.001008    0.001283   -0.000786   (  0.000000    0.000003    0.000001 )
   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 )
    unit cell:
      13.099(11)   8.017(8) 19.648(13)       
      89.66(7)   106.17(7)  90.00(8)   
      V = 1982(3) 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
OTKP changes: 98 1 1 1 
   No constraint
   UB - matrix:
      -0.001256   -0.001332   -0.001060   (  0.000001    0.000004    0.000001 )
      -0.001178    0.002526   -0.000170   (  0.000001    0.000005    0.000001 )
       0.001008    0.001283   -0.000786   (  0.000000    0.000003    0.000001 )
   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:
      -0.001256   -0.001332   -0.001060   (  0.000001    0.000004    0.000001 )
      -0.001178    0.002526   -0.000170   (  0.000001    0.000005    0.000001 )
       0.001008    0.001283   -0.000786   (  0.000000    0.000003    0.000001 )
   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 149 obs out of 155 (total:155,skipped:0) (96.13%)
    unit cell:
      13.099(11)   8.017(8) 19.648(13)       
      89.66(7)   106.17(7)  90.00(8)   
      V = 1982(3) 
    unit cell:
      13.150(4)   7.972(14) 19.684(17)       
      90.0      106.19(5)   90.0       
      V = 1982(4) 
155 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Run 1 Omega scan: (-63.000 - -21.250,167 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: 2323 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 149 obs out of 155 (total:155,skipped:0) (96.13%)
    unit cell:
      13.099(11)   8.017(8) 19.648(13)       
      89.66(7)   106.17(7)  90.00(8)   
      V = 1982(3) 
    unit cell:
      13.150(4)   7.972(14) 19.684(17)       
      90.0      106.19(5)   90.0       
      V = 1982(4) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 149 obs out of 155 (total:155,skipped:0) (96.13%)
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=167, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=118, end=167,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_118.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.rpb
29 of 227 peaks identified as outliers and rejected
198 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
198 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
198 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 2.67  |        20    |    0.037 ( 0.012)   |    0.036 ( 0.015)   |    1.235 ( 0.253)   |
  2.67- 2.03  |        20    |    0.036 ( 0.007)   |    0.037 ( 0.016)   |    0.998 ( 0.396)   |
  2.03- 1.63  |        20    |    0.036 ( 0.002)   |    0.035 ( 0.003)   |    1.035 ( 0.314)   |
  1.63- 1.47  |        20    |    0.034 ( 0.006)   |    0.035 ( 0.005)   |    0.933 ( 0.368)   |
  1.46- 1.29  |        20    |    0.035 ( 0.005)   |    0.034 ( 0.006)   |    0.779 ( 0.295)   |
  1.29- 1.21  |        20    |    0.037 ( 0.007)   |    0.035 ( 0.003)   |    0.946 ( 0.266)   |
  1.20- 1.09  |        20    |    0.036 ( 0.004)   |    0.035 ( 0.004)   |    0.825 ( 0.252)   |
  1.08- 0.96  |        20    |    0.038 ( 0.008)   |    0.034 ( 0.004)   |    0.795 ( 0.368)   |
  0.96- 0.88  |        21    |    0.042 ( 0.015)   |    0.038 ( 0.015)   |    0.713 ( 0.399)   |
  0.88- 0.80  |        17    |    0.031 ( 0.009)   |    0.032 ( 0.009)   |    0.832 ( 0.411)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 0.80  |       198    |    0.036 ( 0.009)   |    0.035 ( 0.010)   |    0.909 ( 0.367)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
UB fit with 193 obs out of 198 (total:198,skipped:0) (97.47%)
   UB - matrix:
      -0.001256   -0.001338   -0.001060   (  0.000000    0.000002    0.000000 )
      -0.001178    0.002521   -0.000171   (  0.000000    0.000002    0.000001 )
       0.001009    0.001285   -0.000785   (  0.000000    0.000002    0.000000 )
   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 )
    unit cell:
      13.097(6)   8.019(4) 19.646(8)       
      89.67(4)  106.20(4)  90.15(4)  
      V = 1981(2) 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
   No constraint
   UB - matrix:
      -0.001256   -0.001338   -0.001060   (  0.000000    0.000002    0.000000 )
      -0.001178    0.002521   -0.000171   (  0.000000    0.000002    0.000001 )
       0.001009    0.001286   -0.000785   (  0.000000    0.000002    0.000000 )
   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:
      -0.001256   -0.001338   -0.001060   (  0.000000    0.000002    0.000000 )
      -0.001178    0.002521   -0.000171   (  0.000000    0.000002    0.000001 )
       0.001009    0.001286   -0.000785   (  0.000000    0.000002    0.000000 )
   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 193 obs out of 198 (total:198,skipped:0) (97.47%)
    unit cell:
      13.097(6)   8.019(4) 19.646(8)       
      89.67(4)  106.20(4)  90.15(4)  
      V = 1981(2) 
    unit cell:
      13.126(3)   7.995(11) 19.658(9)       
      90.0      106.17(3)   90.0      
      V = 1981(3) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - -21.250,167 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: 2325 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 193 obs out of 198 (total:198,skipped:0) (97.47%)
    unit cell:
      13.097(6)   8.019(4) 19.646(8)       
      89.67(4)  106.20(4)  90.15(4)  
      V = 1981(2) 
    unit cell:
      13.126(3)   7.995(11) 19.658(9)       
      90.0      106.17(3)   90.0      
      V = 1981(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 193 obs out of 198 (total:198,skipped:0) (97.47%)
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=167, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=118, end=167,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_118.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.rpb
31 of 229 peaks identified as outliers and rejected
198 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
198 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
198 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 2.67  |        20    |    0.034 ( 0.005)   |    0.033 ( 0.006)   |    1.181 ( 0.244)   |
  2.57- 1.96  |        20    |    0.036 ( 0.007)   |    0.037 ( 0.016)   |    0.929 ( 0.297)   |
  1.96- 1.60  |        20    |    0.036 ( 0.005)   |    0.033 ( 0.005)   |    0.962 ( 0.341)   |
  1.60- 1.46  |        20    |    0.035 ( 0.006)   |    0.036 ( 0.005)   |    0.909 ( 0.278)   |
  1.45- 1.29  |        20    |    0.034 ( 0.005)   |    0.034 ( 0.004)   |    0.827 ( 0.328)   |
  1.29- 1.20  |        20    |    0.037 ( 0.006)   |    0.034 ( 0.006)   |    0.919 ( 0.288)   |
  1.18- 1.08  |        20    |    0.036 ( 0.004)   |    0.035 ( 0.003)   |    0.901 ( 0.221)   |
  1.08- 0.96  |        20    |    0.039 ( 0.008)   |    0.035 ( 0.005)   |    0.822 ( 0.305)   |
  0.95- 0.88  |        20    |    0.041 ( 0.015)   |    0.038 ( 0.014)   |    0.803 ( 0.465)   |
  0.88- 0.80  |        18    |    0.031 ( 0.009)   |    0.036 ( 0.013)   |    0.843 ( 0.433)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 0.80  |       198    |    0.036 ( 0.008)   |    0.035 ( 0.009)   |    0.910 ( 0.343)   |

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  |        20    |    0.034 ( 0.005)   |    0.033 ( 0.006)   |    1.181 ( 0.244)   |
  0.6- 0.7  |        20    |    0.036 ( 0.007)   |    0.037 ( 0.016)   |    0.929 ( 0.297)   |
  0.7- 0.9  |        20    |    0.036 ( 0.005)   |    0.033 ( 0.005)   |    0.962 ( 0.341)   |
  0.9- 1.0  |        20    |    0.036 ( 0.006)   |    0.036 ( 0.005)   |    0.901 ( 0.278)   |
  1.0- 1.1  |        20    |    0.034 ( 0.005)   |    0.034 ( 0.004)   |    0.835 ( 0.330)   |
  1.1- 1.2  |        20    |    0.037 ( 0.006)   |    0.034 ( 0.006)   |    0.919 ( 0.288)   |
  1.2- 1.3  |        20    |    0.036 ( 0.004)   |    0.035 ( 0.003)   |    0.901 ( 0.221)   |
  1.3- 1.5  |        20    |    0.039 ( 0.008)   |    0.035 ( 0.005)   |    0.822 ( 0.305)   |
  1.5- 1.6  |        20    |    0.041 ( 0.015)   |    0.038 ( 0.013)   |    0.813 ( 0.456)   |
  1.6- 1.8  |        18    |    0.032 ( 0.009)   |    0.036 ( 0.013)   |    0.832 ( 0.444)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       198    |    0.036 ( 0.008)   |    0.035 ( 0.009)   |    0.910 ( 0.343)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0364 b=0.96
 e2 dimension: a=0.0463 b=0.95
 e3 dimension: a=-0.2353 b=1.26

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       142 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      8406 lp-corr:        41
Maximum peak integral for reflections I/sig<=  10000 - raw:      8406 lp-corr:        41
PROFFITPEAK - Finished at Thu Sep 19 12:56:20 2024
PROFFITMAIN - Started at Thu Sep 19 12:56:20 2024
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
OTKP changes: 193 1 1 1 
   No constraint
   UB - matrix:
      -0.001256   -0.001336   -0.001060   (  0.000000    0.000002    0.000000 )
      -0.001178    0.002523   -0.000171   (  0.000000    0.000002    0.000001 )
       0.001009    0.001285   -0.000785   (  0.000000    0.000002    0.000001 )
   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:
      -0.001256   -0.001336   -0.001060   (  0.000000    0.000002    0.000000 )
      -0.001178    0.002523   -0.000171   (  0.000000    0.000002    0.000001 )
       0.001009    0.001285   -0.000785   (  0.000000    0.000002    0.000001 )
   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 193 obs out of 198 (total:198,skipped:0) (97.47%)
    unit cell:
      13.096(6)   8.018(4) 19.650(8)       
      89.65(4)  106.18(4)  90.11(4)  
      V = 1982(2) 
    unit cell:
      13.126(3)   7.994(10) 19.664(9)       
      90.0      106.17(3)   90.0      
      V = 1982(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: (-63.000 - -21.250,167 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: 2474 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 193 obs out of 198 (total:198,skipped:0) (97.47%)
    unit cell:
      13.096(6)   8.018(4) 19.650(8)       
      89.65(4)  106.18(4)  90.11(4)  
      V = 1982(2) 
    unit cell:
      13.126(3)   7.994(10) 19.664(9)       
      90.0      106.17(3)   90.0      
      V = 1982(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 193 obs out of 198 (total:198,skipped:0) (97.47%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.001996    0.000001    0.000371   (  0.000000    0.000002    0.000001 )
      -0.000000    0.003131   -0.000008   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.001277   (  0.000000    0.000002    0.000000 )
   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:
       0.001996    0.000001    0.000371   (  0.000000    0.000002    0.000001 )
      -0.000000    0.003131   -0.000008   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.001277   (  0.000000    0.000002    0.000000 )
   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 193 obs out of 198 (total:198,skipped:0) (97.47%)
    unit cell:
      13.096(3)   8.017(5) 19.650(7)       
      89.66(4)  106.18(3)  90.11(4)  
      V = 1981(1) 
    unit cell:
      13.126(3)   7.993(10) 19.663(9)       
      90.0      106.17(3)   90.0      
      V = 1981(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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=167, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=167, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=118, end=167,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_118.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_118.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 25 reflections under beam stop or inside a detector rejection region
 16 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.001996    0.000001    0.000371   (  0.000000    0.000002    0.000001 )
      -0.000000    0.003131   -0.000008   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.001277   (  0.000000    0.000002    0.000000 )
   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:
       0.001996    0.000001    0.000371   (  0.000000    0.000002    0.000001 )
      -0.000000    0.003131   -0.000008   (  0.000000    0.000002    0.000000 )
       0.000000   -0.000000    0.001277   (  0.000000    0.000002    0.000000 )
   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 193 obs out of 198 (total:198,skipped:0) (97.47%)
    unit cell:
      13.096(3)   8.017(5) 19.650(7)       
      89.66(4)  106.18(3)  90.11(4)  
      V = 1981(1) 
    unit cell:
      13.126(3)   7.993(10) 19.663(9)       
      90.0      106.17(3)   90.0      
      V = 1981(3) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Discarded reflections of currently worked up meta piece:
 25 reflections under beam stop or inside a detector rejection region
 16 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.rrpprof
1806 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:56:21 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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: (-63.000 - -21.250,167 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
25 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-128.0000 max=10936.0000
PROFFIT INFO: signal sum lp corr: min=-0.5326 max=42.6540
PROFFIT INFO: background sum: min=4.0000 max=1977.0000
PROFFIT INFO: background sum sig2: min=47.0000 max=2247.0000
PROFFIT INFO: num of signal pixels: min=47 max=298
PROFFIT INFO: Inet: min=-238.5734 max=42654.0430
PROFFIT INFO: sig(Inet): min=11.1018 max=790.3111
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=96.53
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      576     989    1228    1343    1420    1588    1677    1750    1776    1781    1781
Percent     32.3    55.5    69.0    75.4    79.7    89.2    94.2    98.3    99.7   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1806    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         1806    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     42654-      1711           178          7786.37          22.40     100.00
      1695-       639           178          1101.50           6.14     100.00
       623-       270           178           411.83           3.01      42.70
       270-       146           178           199.26           1.66       3.37
       145-        78           178           107.28           0.98       0.00
        78-        30           178            53.72           0.55       0.00
        30-       -17           178            13.98           0.14       0.00
       -17-       -40           178           -26.24          -0.31       0.00
       -40-       -81           178           -58.90          -0.71       0.00
       -81-      -239           179          -121.82          -1.28       0.00
------------------------------------------------------------------------------------
     42654-      -239          1781           946.10           3.25      24.59
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.35-      1.75           178          3869.54          11.29       38.76
      1.75-      1.38           178          1280.48           4.93       37.08
      1.38-      1.21           178          1221.13           4.07       34.83
      1.20-      1.09           178          1173.32           3.45       26.40
      1.09-      1.02           178           780.37           2.75       33.15
      1.02-      0.96           178           346.63           1.62       16.29
      0.96-      0.91           178           249.71           1.38       20.22
      0.91-      0.87           178           236.56           1.31       16.85
      0.87-      0.83           178           138.24           0.73        9.55
      0.83-      0.80           179           169.37           1.04       12.85
------------------------------------------------------------------------------------
      9.35-      0.80          1781           946.10           3.25       24.59
 
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_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:56:22 2024
Sorting 1781 observations
104 unique observations with >     7.00 F2/sig(F2)
1781 observations in 1 runs
Run #  start #  end #  total #
    1       1     165     165
Total number of frames 165
Maximum number of 104 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
1781 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
228 observations >     7.00 F2/sig(F2)
228 observations in 1 runs
Run #  start #  end #  total #
    1       1      82      82
Total number of frames 82
Frame #21 of 82 skipped from refinement
Frame #55 of 82 skipped from refinement
Frame #68 of 82 skipped from refinement
Frame #80 of 82 skipped from refinement
4 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 228 removed 27 = 201, unique = 94)
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)
 
201 observations in 1 runs
Run #  start #  end #  total #
    1       1      79      79
Total number of frames 79
Frame #2 of 79 skipped from refinement
Frame #21 of 79 skipped from refinement
Frame #55 of 79 skipped from refinement
Frame #68 of 79 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
94 unique data precomputed (should be 94)
94 unique data with 201 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 201 removed 0 = 201, unique = 94)
94 unique data precomputed (should be 94)
94 unique data with 201 observations
RMS deviation of equivalent data = 0.08625
Rint = 0.06831
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.06831,  wR=   0.08867
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.06437,  wR=   0.08256,  Acormin=0.832,  Acormax=1.015, Acor_av=0.970
 F test:    Probability=0.640, F=     1.073
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.06454,  wR=   0.08130,  Acormin=0.825,  Acormax=1.024, Acor_av=0.970
 F test:    Probability=0.571, F=     1.037
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.06107,  wR=   0.07812,  Acormin=0.683,  Acormax=1.033, Acor_av=0.972
 F test:    Probability=0.660, F=     1.087
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.06108,  wR=   0.07666,  Acormin=0.715,  Acormax=1.042, Acor_av=0.973
 F test:    Probability=0.597, F=     1.052
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.05450,  wR=   0.06947,  Acormin=0.619,  Acormax=1.073, Acor_av=0.977
 F test:    Probability=0.826, F=     1.219
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.001

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

Combined refinement in use
Rint:    0.13132
There are 75 active scales (one needs to be fixed)
Refinement control: frame scale #17 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 79 pars with 3160 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.08625
Using Levenberg-Marquardt:    0.00010
New wR=   0.07210
There are 6 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.06831 with corrections    0.05691
Rint for all data:        0.13132 with corrections    0.12282
0 observations identified as outliers and rejected
Cycle 2
wR=   0.07210
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.07113
There are 6 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.06831 with corrections    0.05566
Rint for all data:        0.13132 with corrections    0.12179
0 observations identified as outliers and rejected
Cycle 3
wR=   0.07113
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.07118
There are 6 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.06831 with corrections    0.05583
Rint for all data:        0.13132 with corrections    0.12194
Final wR=   0.07118
Final frame scales: Min=  0.8967 Max=  1.3713
Final absorption correction factors: Amin=  0.9807 Amax=  1.0292
PROFFIT INFO: Inet (after scale3 abspack): min=-254.2819 max=41590.8125
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=11.5324 max=690.3632

******************************************************************************
*                 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_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/166
1781 reflections read from tmp file
95 reflections are rejected (2 as outliers, 93 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    689     20     62

Initial Chi^2=   1.39489
Cycle 1, Chi^2=   0.95167
Current error model SIG(F2)^2 =   1.35*(I_RAW + I_BACK)+(0.13325*<F2>)^2
Cycle 2, Chi^2=   0.99063
Current error model SIG(F2)^2 =   1.23*(I_RAW + I_BACK)+(0.14673*<F2>)^2
Cycle 3, Chi^2=   0.99295
Current error model SIG(F2)^2 =   1.18*(I_RAW + I_BACK)+(0.16137*<F2>)^2
Cycle 4, Chi^2=   0.99435
Current error model SIG(F2)^2 =   1.14*(I_RAW + I_BACK)+(0.17402*<F2>)^2
Cycle 5, Chi^2=   0.99569
Current error model SIG(F2)^2 =   1.10*(I_RAW + I_BACK)+(0.18422*<F2>)^2
Cycle 6, Chi^2=   0.99689
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.19198*<F2>)^2
Cycle 7, Chi^2=   0.99786
Current error model SIG(F2)^2 =   1.06*(I_RAW + I_BACK)+(0.19757*<F2>)^2
Cycle 8, Chi^2=   0.99857
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.20142*<F2>)^2
Cycle 9, Chi^2=   0.99907
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.20400*<F2>)^2
Cycle 10, Chi^2=   0.99940
Current error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.20568*<F2>)^2
Final Chi^2=   0.99940
Final error model SIG(F2)^2 =   1.04*(I_RAW + I_BACK)+(0.20568*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     41591-      1756           178          7777.86           4.74     100.00
      1741-       618           178          1089.87           3.84      91.57
       614-       268           178           410.38           2.51      16.85
       268-       144           178           199.98           1.52       0.56
       144-        76           178           106.20           0.94       0.00
        76-        31           178            53.52           0.52       0.00
        31-       -17           178            14.05           0.13       0.00
       -17-       -39           178           -26.39          -0.27       0.00
       -39-       -83           178           -58.50          -0.55       0.00
       -83-      -254           179          -120.45          -0.93       0.00
------------------------------------------------------------------------------------
     41591-      -254          1781           944.05           1.24      20.89
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.35-      1.75           178          3930.80           1.81       36.52
      1.75-      1.38           178          1286.11           1.72       34.83
      1.38-      1.21           178          1219.73           1.62       29.21
      1.20-      1.09           178          1144.70           1.33       20.79
      1.09-      1.02           178           737.60           1.45       28.65
      1.02-      0.96           178           342.24           1.04       12.92
      0.96-      0.91           178           253.85           1.00       16.29
      0.91-      0.87           178           230.51           0.94       14.04
      0.87-      0.83           178           133.97           0.65        7.30
      0.83-      0.80           179           165.42           0.90        8.38
------------------------------------------------------------------------------------
      9.35-      0.80          1781           944.05           1.24       20.89
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.35-      1.75           178          3930.80           1.81       36.52
      9.35-      1.38           356          2608.45           1.77       35.67
      9.35-      1.21           534          2145.54           1.72       33.52
      9.35-      1.09           712          1895.33           1.62       30.34
      9.35-      1.02           890          1663.79           1.58       30.00
      9.35-      0.96          1068          1443.53           1.49       27.15
      9.35-      0.91          1246          1273.57           1.42       25.60
      9.35-      0.87          1424          1143.19           1.36       24.16
      9.35-      0.83          1602          1031.05           1.28       22.28
      9.35-      0.80          1781           944.05           1.24       20.89
------------------------------------------------------------------------------------
      9.35-      0.80          1781           944.05           1.24       20.89
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:41590.812,used system gain:1.0)!

Without outlier rejection...
Rint      0.128; Rsigma      0.294:  data 1781  -> merged 864
With outlier rejection (microED)...
Rint      0.120; Rsigma      0.294:  data 1777  -> merged 864
Rejected total: 4, method 'ADD' 4, method 'SUB' 0

Completeness
direct cell (a, b, c) = (13.126, 7.993, 19.663), (alpha, beta, gamma) = (90.000, 106.169, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801506, 9.351389


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

   range              data     theory  redun    '%'       total
  19.65 -    1.78       84      218     1.98    38.53      166
   1.77 -    1.39       87      218     2.07    39.91      180
   1.39 -    1.21       84      218     2.06    38.53      173
   1.21 -    1.10       86      218     2.13    39.45      183
   1.09 -    1.01       94      218     2.09    43.12      196
   1.01 -    0.96       89      218     2.03    40.83      181
   0.95 -    0.90       88      218     2.02    40.37      178
   0.90 -    0.86       91      218     2.03    41.74      185
   0.86 -    0.83       78      218     2.09    35.78      163
   0.83 -    0.80       84      223     2.07    37.67      174
 ---------------------------------------------------------------
  19.65 -    0.80      865     2185     2.06    39.59     1779
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:56:22 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: 

  13.096445   8.017041  19.650427  89.6562 106.1808  90.1077 

    1777 Reflections read from file exp_7299_auto.hkl

     174 Reflections used for space-group determination (up to diffraction limit of 1.75A); mean (I/sigma) =   11.57


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


N (total) =           0     90     86     88      0    132    111    124    174


N (int>3sigma) =      0      0     38     38      0     38     44     49     69


Mean intensity =    0.0    0.1   50.2   48.8    0.0   32.7   40.3   42.9   39.6


Mean int/sigma =    0.0    0.1   14.9   14.4    0.0    9.7   11.6   12.3   11.6

Lattice type: A chosen          Volume:      1981.43

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       8.017   10.589   13.096  104.94   90.11  111.90 

Niggli form:     a.a =    64.273      b.b =   112.130      c.c =   171.517
                 b.c =   -35.759      a.c =    -0.197      a.b =   -31.664 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [39]  err=   0.512    MONOCLINIC C-lattice R(int) = 0.042 [    41] Vol =   1981.4
Cell:   19.650   8.017  13.096   90.11  106.18   89.66    Volume:      1981.43
Matrix: 0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.041 [    40] Vol =    990.7
Cell:    8.017  10.589  13.096  104.94   90.11  111.90    Volume:       990.71
Matrix: 0.0000  1.0000  0.0000  0.0000 -0.5000  0.5000  1.0000  0.0000  0.0000

Option [39] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     88     86     90      0    132    113    124    174


N (int>3sigma) =      0     38     38      0      0     38     50     49     69


Mean intensity =    0.0   48.8   50.2    0.1    0.0   32.7   44.9   42.9   39.6


Mean int/sigma =    0.0   14.4   14.9    0.1    0.0    9.7   13.8   12.3   11.6


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.570 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         0     0
 N I>3s    0     0
 <I>     0.0   0.0
 <I/s>   0.0   0.0


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

           Cc (be=106)     9     A     N     ?     Y     Y     2374     341    0.230        2        19.650 8.017 13.096  90.11 106.18 89.66
           An (be=152)     9     A     N     ?     Y     Y     2374     341    0.230        2        26.478 8.017 19.650  89.66 151.64 90.31
           Ia (be=135)     9     A     N     ?     Y     Y     2374     341    0.230        2        13.096 8.017 26.478  90.31 134.54 89.89
         C2/c (be=106)    15     C     N     N     N     N    17248    2451    0.042       41        19.650 8.017 13.096  90.11 106.18 89.66
         A2/n (be=152)    15     C     N     N     N     N    17248    2451    0.042       41        26.478 8.017 19.650  89.66 151.64 90.31
         I2/a (be=135)    15     C     N     N     N     N    17248    2451    0.042       41        13.096 8.017 26.478  90.31 134.54 89.89
           C2 (be=106)     5     A     Y     Y     Y     Y     1965     249    0.069       12        19.650 8.017 13.096  90.11 106.18 89.66
           A2 (be=152)     5     A     Y     Y     Y     Y     1965     249    0.069       12        26.478 8.017 19.650  89.66 151.64 90.31
           I2 (be=135)     5     A     Y     Y     Y     Y     1965     249    0.069       12        13.096 8.017 26.478  90.31 134.54 89.89
           Cm (be=106)     8     A     N     ?     Y     Y      132     137    0.230        2        19.650 8.017 13.096  90.11 106.18 89.66
           Am (be=152)     8     A     N     ?     Y     Y      132     137    0.230        2        26.478 8.017 19.650  89.66 151.64 90.31
           Im (be=135)     8     A     N     ?     Y     Y      132     137    0.230        2        13.096 8.017 26.478  90.31 134.54 89.89
         C2/m (be=106)    12     C     N     N     N     N     1190    2274    0.042       41        19.650 8.017 13.096  90.11 106.18 89.66
         A2/m (be=152)    12     C     N     N     N     N     1190    2274    0.042       41        26.478 8.017 19.650  89.66 151.64 90.31
         I2/m (be=135)    12     C     N     N     N     N     1190    2274    0.042       41        13.096 8.017 26.478  90.31 134.54 89.89
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: Al C H N O; Z=28.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7299_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 0.02510  19.650427   8.017041  13.096445  90.1077 106.1808  89.6562
ZERR   28.00   0.007032   0.004855   0.002574   0.0420   0.0279   0.0404
LATT  7
SYMM -x, y,-z+1/2 
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 28.00 28.00 28.00 28.00 28.00
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_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 19.6635 7.9932 13.1257 90.0000 106.1689 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 1781,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 165
Resolution range: ( 9.334 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 C12/c1
lattice type: C, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

symmetry 8  X+1/2,  -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_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     41034-     1637      191      191        90       2.1        7339.22       4.61    0.056    0.053    0.077
      1637-      561      188      187        86       2.2         973.21       3.60    0.203    0.183    0.272
       561-      229      170      170        86       2.0         366.83       2.34    0.325    0.304    0.444
       229-      109      177      174        86       2.0         151.89       1.14    0.559    0.526    0.821
       109-       62      184      184        86       2.1          82.52       0.69    0.703    0.599    1.094
        62-       32      185      185        86       2.2          46.86       0.40    0.859    0.747    1.902
        32-        3      171      171        86       2.0          18.68       0.19    0.966    0.903    4.517
         3-      -24      188      188        86       2.2          -9.70      -0.09    0.966    0.818    0.000
       -24-      -56      165      165        86       1.9         -38.11      -0.36    0.725    0.667    0.000
       -56-     -183      162      162        86       1.9         -85.79      -0.67    0.458    0.448    0.000
-----------------------------------------------------------------------------------------------------------------
     41034-     -183     1781     1777       864       2.1         944.07       1.24    0.120    0.111    0.166
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.35- 1.78      162      162       82                2.0        4281.45      1.88     0.038    0.037    0.053    0.998
  1.78- 1.39      180      180       87                2.1        1205.10      1.74     0.111    0.100    0.153    0.981
  1.39- 1.21      170      169       82                2.1        1243.62      1.61     0.114    0.106    0.165    0.983
  1.21- 1.10      182      182       86                2.1        1031.71      1.31     0.131    0.125    0.183    0.980
  1.10- 1.02      193      192       92                2.1         881.82      1.40     0.183    0.171    0.263    0.932
  1.02- 0.96      181      181       88                2.1         338.51      1.04     0.243    0.222    0.349    0.976
  0.96- 0.91      176      174       87                2.0         249.10      0.96     0.300    0.271    0.487    0.894
  0.91- 0.87      188      188       93                2.0         232.68      0.94     0.302    0.261    0.486    0.901
  0.87- 0.83      158      158       75                2.1         129.89      0.64     0.429    0.386    0.766    0.763
  0.83- 0.80      191      191       92                2.1         162.11      0.89     0.394    0.338    0.589    0.808
--------------------------------------------------------------------------------------------------------------------------
  9.35- 0.80     1781     1777      864                2.1         944.07      1.24     0.120    0.111    0.166    0.990
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.35- 1.78      162      216       82    38.0        2.0        4281.45      2.68     0.038    0.037    0.053    0.998
  1.78- 1.39      180      216       87    40.3        2.1        1205.10      2.67     0.111    0.100    0.153    0.981
  1.39- 1.21      169      216       82    38.0        2.1        1243.62      2.41     0.114    0.106    0.165    0.983
  1.21- 1.10      182      216       86    39.8        2.1        1031.71      1.94     0.131    0.125    0.183    0.980
  1.10- 1.02      192      216       92    42.6        2.1         881.82      2.19     0.183    0.171    0.263    0.932
  1.02- 0.96      181      216       88    40.7        2.1         338.51      1.52     0.243    0.222    0.349    0.976
  0.96- 0.91      174      216       87    40.3        2.0         249.10      1.46     0.300    0.271    0.487    0.894
  0.91- 0.87      188      216       93    43.1        2.0         232.68      1.46     0.302    0.261    0.486    0.901
  0.87- 0.83      158      216       75    34.7        2.1         129.89      0.97     0.429    0.386    0.766    0.763
  0.83- 0.80      191      224       92    41.1        2.1         162.11      1.43     0.394    0.338    0.589    0.808
--------------------------------------------------------------------------------------------------------------------------
  9.35- 0.80     1777     2168      864    39.9        2.1         944.07      1.87     0.120    0.111    0.166    0.990
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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   0.0  -1.0   0.0  -1.0   0.0  -1.0   0.0   0.0
RRPPROF to HKL transformation matrix:    0.0   0.0  -1.0   0.0  -1.0   0.0  -1.0   0.0   0.0
   No constraint
   UB - matrix:
       0.001060    0.001336    0.001256   (  0.000001    0.000002    0.000000 )
       0.000170   -0.002523    0.001178   (  0.000000    0.000002    0.000000 )
       0.000785   -0.001285   -0.001009   (  0.000000    0.000002    0.000000 )
   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:
       0.001060    0.001336    0.001256   (  0.000001    0.000002    0.000000 )
       0.000170   -0.002523    0.001178   (  0.000000    0.000002    0.000000 )
       0.000785   -0.001285   -0.001009   (  0.000000    0.000002    0.000000 )
   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 )
    unit cell:
      19.650(7)   8.017(5) 13.096(3)       
      90.11(4)  106.18(3)  89.66(4)  
      V = 1981(1) 
    unit cell:
      19.663(9)   7.993(10) 13.126(3)       
      90.0      106.17(3)   90.0      
      V = 1981(3) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: C-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 28.00
***************************************************************************************

Run 1 Omega scan: (-63.000 - -21.250,167 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
3 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-128.0000 max=10936.0000
PROFFIT INFO: signal sum lp corr: min=-0.5326 max=42.6540
PROFFIT INFO: background sum: min=4.0000 max=1977.0000
PROFFIT INFO: background sum sig2: min=47.0000 max=2247.0000
PROFFIT INFO: num of signal pixels: min=47 max=298
PROFFIT INFO: Inet: min=-230.6992 max=42654.0430
PROFFIT INFO: sig(Inet): min=28.4140 max=790.3111
PROFFIT INFO: Inet/sig(Inet): min=-2.89 max=96.53
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      698    1242    1595    1802    1956    2292    2470    2616    2668    2678    2678
Percent     26.1    46.4    59.6    67.3    73.0    85.6    92.2    97.7    99.6   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1806    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         1806    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     42654-      4554            89         12866.13          31.89     100.00
      4449-      1711            89          2706.62          12.91     100.00
      1695-      1073            89          1380.56           7.22     100.00
      1060-       639            89           822.44           5.06     100.00
       623-       399            89           491.89           3.49      69.66
       398-       232            89           313.89           2.52      16.85
       230-       124            89           179.35           1.64       5.62
       122-        53            89            87.25           0.85       0.00
        53-       -26            89            16.47           0.16       0.00
       -26-      -231            96           -69.70          -0.79       0.00
------------------------------------------------------------------------------------
     42654-      -231           897          1864.28           6.44      48.83
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.30-      1.72            89          7756.44          22.72       79.78
      1.72-      1.36            89          2563.41           9.95       74.16
      1.36-      1.21            89          2138.36           7.04       62.92
      1.21-      1.08            89          2659.01           8.09       61.80
      1.08-      1.02            89          1414.34           4.86       57.30
      1.02-      0.96            89           721.99           3.39       37.08
      0.96-      0.91            89           452.38           2.45       37.08
      0.91-      0.87            89           471.16           2.67       34.83
      0.87-      0.83            89           298.37           1.75       21.35
      0.83-      0.80            96           291.07           1.81       23.96
------------------------------------------------------------------------------------
      6.30-      0.80           897          1864.28           6.44       48.83
 
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_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:56:23 2024
Sorting 897 observations
102 unique observations with >     7.00 F2/sig(F2)
897 observations in 1 runs
Run #  start #  end #  total #
    1       1     164     164
Total number of frames 164
Maximum number of 102 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
897 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
228 observations >     7.00 F2/sig(F2)
228 observations in 1 runs
Run #  start #  end #  total #
    1       1      82      82
Total number of frames 82
Frame #21 of 82 skipped from refinement
Frame #55 of 82 skipped from refinement
Frame #68 of 82 skipped from refinement
Frame #80 of 82 skipped from refinement
4 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 228 removed 27 = 201, unique = 94)
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)
 
201 observations in 1 runs
Run #  start #  end #  total #
    1       1      79      79
Total number of frames 79
Frame #2 of 79 skipped from refinement
Frame #21 of 79 skipped from refinement
Frame #55 of 79 skipped from refinement
Frame #68 of 79 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
94 unique data precomputed (should be 94)
94 unique data with 201 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.1 (Out of 201 removed 0 = 201, unique = 94)
94 unique data precomputed (should be 94)
94 unique data with 201 observations
RMS deviation of equivalent data = 0.08625
Rint = 0.06831
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.06831,  wR=   0.08867
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.06437,  wR=   0.08256,  Acormin=0.832,  Acormax=1.015, Acor_av=0.970
 F test:    Probability=0.640, F=     1.073
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.06454,  wR=   0.08130,  Acormin=0.825,  Acormax=1.024, Acor_av=0.970
 F test:    Probability=0.571, F=     1.037
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.06108,  wR=   0.07811,  Acormin=0.683,  Acormax=1.034, Acor_av=0.972
 F test:    Probability=0.659, F=     1.087
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.06109,  wR=   0.07666,  Acormin=0.715,  Acormax=1.042, Acor_av=0.973
 F test:    Probability=0.596, F=     1.052
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.05450,  wR=   0.06937,  Acormin=0.622,  Acormax=1.069, Acor_av=0.977
 F test:    Probability=0.827, F=     1.219
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.001

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

Combined refinement in use
Rint:    0.10557
There are 75 active scales (one needs to be fixed)
Refinement control: frame scale #17 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 79 pars with 3160 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.08625
Using Levenberg-Marquardt:    0.00010
New wR=   0.07216
There are 6 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.06831 with corrections    0.05708
Rint for all data:        0.10557 with corrections    0.09681
0 observations identified as outliers and rejected
Cycle 2
wR=   0.07216
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.07118
There are 6 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.06831 with corrections    0.05584
Rint for all data:        0.10557 with corrections    0.09576
0 observations identified as outliers and rejected
Cycle 3
wR=   0.07118
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.10000
New wR=   0.07124
There are 6 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.06831 with corrections    0.05599
Rint for all data:        0.10557 with corrections    0.09591
Final wR=   0.07124
Final frame scales: Min=  0.8972 Max=  1.3745
Final absorption correction factors: Amin=  0.9834 Amax=  1.0233
PROFFIT INFO: Inet (after scale3 abspack): min=-253.9082 max=41609.6094
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=29.1969 max=690.3206

******************************************************************************
*                 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_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/165
897 reflections read from tmp file
41 reflections are rejected (2 as outliers, 39 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    350      8     33

Initial Chi^2=   1.93027
Cycle 1, Chi^2=   0.95802
Current error model SIG(F2)^2 =   2.10*(I_RAW + I_BACK)+(0.11336*<F2>)^2
Cycle 2, Chi^2=   1.00027
Current error model SIG(F2)^2 =   2.14*(I_RAW + I_BACK)+(0.09367*<F2>)^2
Cycle 3, Chi^2=   1.00113
Current error model SIG(F2)^2 =   2.24*(I_RAW + I_BACK)+(0.07911*<F2>)^2
Cycle 4, Chi^2=   1.00084
Current error model SIG(F2)^2 =   2.33*(I_RAW + I_BACK)+(0.06696*<F2>)^2
Cycle 5, Chi^2=   1.00065
Current error model SIG(F2)^2 =   2.40*(I_RAW + I_BACK)+(0.05716*<F2>)^2
Cycle 6, Chi^2=   1.00054
Current error model SIG(F2)^2 =   2.46*(I_RAW + I_BACK)+(0.04962*<F2>)^2
Cycle 7, Chi^2=   1.00044
Current error model SIG(F2)^2 =   2.50*(I_RAW + I_BACK)+(0.04416*<F2>)^2
Cycle 8, Chi^2=   1.00034
Current error model SIG(F2)^2 =   2.52*(I_RAW + I_BACK)+(0.04040*<F2>)^2
Cycle 9, Chi^2=   1.00024
Current error model SIG(F2)^2 =   2.54*(I_RAW + I_BACK)+(0.03794*<F2>)^2
Cycle 10, Chi^2=   1.00016
Current error model SIG(F2)^2 =   2.55*(I_RAW + I_BACK)+(0.03640*<F2>)^2
Final Chi^2=   1.00016
Final error model SIG(F2)^2 =   2.55*(I_RAW + I_BACK)+(0.03640*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     41610-      4692            89         12815.09          14.78     100.00
      4579-      1749            89          2735.79           7.70     100.00
      1739-      1041            89          1364.14           4.48      98.88
      1034-       616            89           814.52           3.11      48.31
       614-       391            89           490.31           2.17      10.11
       391-       236            89           313.79           1.62       1.12
       234-       124            89           179.49           0.99       0.00
       124-        54            89            86.69           0.53       0.00
        53-       -25            89            16.64           0.10       0.00
       -26-      -254            96           -69.09          -0.37       0.00
------------------------------------------------------------------------------------
     41610-      -254           897          1859.57           3.48      35.56
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.30-      1.72            89          7876.02           9.99       73.03
      1.72-      1.36            89          2573.46           5.74       65.17
      1.36-      1.21            89          2132.49           4.10       46.07
      1.21-      1.08            89          2601.96           4.66       47.19
      1.08-      1.02            89          1330.97           2.93       37.08
      1.02-      0.96            89           711.04           2.08       23.60
      0.96-      0.91            89           459.63           1.56       23.60
      0.91-      0.87            89           461.23           1.66       22.47
      0.87-      0.83            89           288.88           1.11       11.24
      0.83-      0.80            96           283.91           1.15        8.33
------------------------------------------------------------------------------------
      6.30-      0.80           897          1859.57           3.48       35.56
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      6.30-      1.72            89          7876.02           9.99       73.03
      6.30-      1.36           178          5224.74           7.87       69.10
      6.30-      1.21           267          4193.99           6.61       61.42
      6.30-      1.08           356          3795.98           6.12       57.87
      6.30-      1.02           445          3302.98           5.49       53.71
      6.30-      0.96           534          2870.99           4.92       48.69
      6.30-      0.91           623          2526.51           4.44       45.10
      6.30-      0.87           712          2268.35           4.09       42.28
      6.30-      0.83           801          2048.41           3.76       38.83
      6.30-      0.80           897          1859.57           3.48       35.56
------------------------------------------------------------------------------------
      6.30-      0.80           897          1859.57           3.48       35.56
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:41609.609,used system gain:1.0)!

Without outlier rejection...
Rint      0.097; Rsigma      0.156:  data 897  -> merged 430
With outlier rejection (microED)...
Rint      0.095; Rsigma      0.156:  data 896  -> merged 430
Rejected total: 1, method 'ADD' 1, method 'SUB' 0

Completeness
direct cell (a, b, c) = (19.663, 7.993, 13.126), (alpha, beta, gamma) = (90.000, 106.169, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.802019, 6.303253


completeness table (Laue group: C2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  19.65 -    1.79       41      218     1.95    18.81       80
   1.79 -    1.39       45      218     2.09    20.64       94
   1.39 -    1.21       46      218     2.09    21.10       96
   1.21 -    1.10       37      218     2.05    16.97       76
   1.10 -    1.01       53      218     2.23    24.31      118
   1.01 -    0.95       39      218     1.90    17.89       74
   0.95 -    0.90       47      218     2.21    21.56      104
   0.90 -    0.86       45      218     2.02    20.64       91
   0.86 -    0.83       34      218     2.00    15.60       68
   0.83 -    0.80       44      220     2.20    20.00       97
 ---------------------------------------------------------------
  19.65 -    0.80      431     2182     2.08    19.75      898
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:56:22 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: 

  13.096445   8.017041  19.650427  89.6562 106.1808  90.1077 

    1777 Reflections read from file exp_7299_auto.hkl

     174 Reflections used for space-group determination (up to diffraction limit of 1.75A); mean (I/sigma) =   11.57


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


N (total) =           0     90     86     88      0    132    111    124    174


N (int>3sigma) =      0      0     38     38      0     38     44     49     69


Mean intensity =    0.0    0.1   50.2   48.8    0.0   32.7   40.3   42.9   39.6


Mean int/sigma =    0.0    0.1   14.9   14.4    0.0    9.7   11.6   12.3   11.6

Lattice type: A chosen          Volume:      1981.43

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       8.017   10.589   13.096  104.94   90.11  111.90 

Niggli form:     a.a =    64.273      b.b =   112.130      c.c =   171.517
                 b.c =   -35.759      a.c =    -0.197      a.b =   -31.664 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [39]  err=   0.512    MONOCLINIC C-lattice R(int) = 0.042 [    41] Vol =   1981.4
Cell:   19.650   8.017  13.096   90.11  106.18   89.66    Volume:      1981.43
Matrix: 0.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.041 [    40] Vol =    990.7
Cell:    8.017  10.589  13.096  104.94   90.11  111.90    Volume:       990.71
Matrix: 0.0000  1.0000  0.0000  0.0000 -0.5000  0.5000  1.0000  0.0000  0.0000

Option [39] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0     88     86     90      0    132    113    124    174


N (int>3sigma) =      0     38     38      0      0     38     50     49     69


Mean intensity =    0.0   48.8   50.2    0.1    0.0   32.7   44.9   42.9   39.6


Mean int/sigma =    0.0   14.4   14.9    0.1    0.0    9.7   13.8   12.3   11.6


Crystal system MONOCLINIC and Lattice type C selected

Mean |E*E-1| = 1.570 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
 
         n--   -c-


 N         0     0
 N I>3s    0     0
 <I>     0.0   0.0
 <I/s>   0.0   0.0


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

           Cc (be=106)     9     A     N     ?     Y     Y     2374     341    0.230        2        19.650 8.017 13.096  90.11 106.18 89.66
           An (be=152)     9     A     N     ?     Y     Y     2374     341    0.230        2        26.478 8.017 19.650  89.66 151.64 90.31
           Ia (be=135)     9     A     N     ?     Y     Y     2374     341    0.230        2        13.096 8.017 26.478  90.31 134.54 89.89
         C2/c (be=106)    15     C     N     N     N     N    17248    2451    0.042       41        19.650 8.017 13.096  90.11 106.18 89.66
         A2/n (be=152)    15     C     N     N     N     N    17248    2451    0.042       41        26.478 8.017 19.650  89.66 151.64 90.31
         I2/a (be=135)    15     C     N     N     N     N    17248    2451    0.042       41        13.096 8.017 26.478  90.31 134.54 89.89
           C2 (be=106)     5     A     Y     Y     Y     Y     1965     249    0.069       12        19.650 8.017 13.096  90.11 106.18 89.66
           A2 (be=152)     5     A     Y     Y     Y     Y     1965     249    0.069       12        26.478 8.017 19.650  89.66 151.64 90.31
           I2 (be=135)     5     A     Y     Y     Y     Y     1965     249    0.069       12        13.096 8.017 26.478  90.31 134.54 89.89
           Cm (be=106)     8     A     N     ?     Y     Y      132     137    0.230        2        19.650 8.017 13.096  90.11 106.18 89.66
           Am (be=152)     8     A     N     ?     Y     Y      132     137    0.230        2        26.478 8.017 19.650  89.66 151.64 90.31
           Im (be=135)     8     A     N     ?     Y     Y      132     137    0.230        2        13.096 8.017 26.478  90.31 134.54 89.89
         C2/m (be=106)    12     C     N     N     N     N     1190    2274    0.042       41        19.650 8.017 13.096  90.11 106.18 89.66
         A2/m (be=152)    12     C     N     N     N     N     1190    2274    0.042       41        26.478 8.017 19.650  89.66 151.64 90.31
         I2/m (be=135)    12     C     N     N     N     N     1190    2274    0.042       41        13.096 8.017 26.478  90.31 134.54 89.89
 h0l, with too little data to consider diffraction symbol

 C2/c		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x, y,-z+1/2 
  (3) -x,-y,-z                            (4)  x,-y, z+1/2 
   
Chemical formula: Al C H N O; Z=28.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7299_auto in C2/c 
REM C2/c (#15 in standard setting)
CELL 0.02510  19.650427   8.017041  13.096445  90.1077 106.1808  89.6562
ZERR   28.00   0.007032   0.004855   0.002574   0.0420   0.0279   0.0404
LATT  7
SYMM -x, y,-z+1/2 
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 28.00 28.00 28.00 28.00 28.00
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_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 19.6635 7.9932 13.1257 90.0000 106.1689 90.0000
gral flags: iistransformed=1; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 897,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 163
Resolution range: ( 6.289 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 C12/c1
lattice type: C, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

symmetry 8  X+1/2,  -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_7299\exp_7299_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: C2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     41043-     4810       85       85        43       2.0       13170.14      14.98    0.040    0.039    0.056
      4810-     1671       93       93        43       2.2        2801.16       7.68    0.117    0.109    0.162
      1671-     1008      100       99        43       2.3        1291.33       4.33    0.160    0.137    0.212
      1008-      600       91       91        43       2.1         765.99       2.95    0.260    0.241    0.355
       600-      371       89       89        43       2.1         465.48       2.03    0.302    0.282    0.416
       371-      226       86       86        43       2.0         294.25       1.54    0.349    0.316    0.466
       226-      117       95       95        43       2.2         167.97       0.86    0.585    0.486    0.759
       117-       44       90       90        43       2.1          77.45       0.46    0.589    0.503    0.852
        44-       -8       93       93        43       2.2          23.64       0.14    0.956    0.870    3.855
        -8-     -123       75       75        43       1.7         -44.00      -0.24    0.683    0.683    0.000
-----------------------------------------------------------------------------------------------------------------
     41043-     -123      897      896       430       2.1        1859.46       3.48    0.095    0.088    0.127
 

Statistics vs resolution - point group symmetry: C2/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 
--------------------------------------------------------------------------------------------------------------------------
  6.30- 1.79       78       78       40                1.9        8871.66     10.99     0.030    0.029    0.041    0.998
  1.79- 1.40       92       92       44                2.1        2360.77      5.53     0.089    0.080    0.120    0.977
  1.40- 1.21       95       94       45                2.1        2215.82      4.16     0.097    0.090    0.138    0.982
  1.21- 1.10       77       77       38                2.0        2418.97      4.64     0.104    0.101    0.145    0.977
  1.10- 1.02      114      114       51                2.2        1492.90      2.99     0.166    0.153    0.225    0.927
  1.02- 0.96       79       79       41                1.9         725.79      2.09     0.156    0.150    0.219    0.980
  0.96- 0.91       94       94       43                2.2         457.70      1.57     0.262    0.225    0.362    0.887
  0.91- 0.87      101      101       49                2.1         436.80      1.59     0.250    0.211    0.340    0.897
  0.87- 0.83       68       68       34                2.0         288.10      1.08     0.335    0.322    0.511    0.739
  0.83- 0.80       99       99       45                2.2         283.70      1.15     0.345    0.291    0.445    0.804
--------------------------------------------------------------------------------------------------------------------------
  6.30- 0.80      897      896      430                2.1        1859.46      3.48     0.095    0.088    0.127    0.989
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: C2/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 
--------------------------------------------------------------------------------------------------------------------------
  6.30- 1.79       78      216       40    18.5        1.9        8871.66     15.30     0.030    0.029    0.041    0.998
  1.79- 1.40       92      216       44    20.4        2.1        2360.77      8.35     0.089    0.080    0.120    0.977
  1.40- 1.21       94      216       45    20.8        2.1        2215.82      6.30     0.097    0.090    0.138    0.982
  1.21- 1.10       77      216       38    17.6        2.0        2418.97      6.69     0.104    0.101    0.145    0.977
  1.10- 1.02      114      216       51    23.6        2.2        1492.90      4.61     0.166    0.153    0.225    0.927
  1.02- 0.96       79      216       41    19.0        1.9         725.79      2.93     0.156    0.150    0.219    0.980
  0.96- 0.91       94      216       43    19.9        2.2         457.70      2.48     0.262    0.225    0.362    0.887
  0.91- 0.87      101      216       49    22.7        2.1         436.80      2.48     0.250    0.211    0.340    0.897
  0.87- 0.83       68      216       34    15.7        2.0         288.10      1.61     0.335    0.322    0.511    0.739
  0.83- 0.80       99      217       45    20.7        2.2         283.70      1.82     0.345    0.291    0.445    0.804
--------------------------------------------------------------------------------------------------------------------------
  6.30- 0.80      896     2161      430    19.9        2.1        1859.46      5.13     0.095    0.088    0.127    0.989
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7299/exp_7299_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 896 reflections on 167 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1824 reflections on 13 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 1491 reflections on 13 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 12:56:24 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
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"

Process information (Thu Sep 19 12:56:26 2024)
ID: 16048; threads 62; handles 1561; mem 760052.00 (6125276.00)kB; time: 3d 1h 0m 30s

MEMORY INFO: Memory PF:12523.0, Ph:7485.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:742.2,peak PF: 966.5, WS: 361.8, 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!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 12:56:26 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.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_7299\exp_7299.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:26 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: 816 peaks in the peak location table
816 peak locations are merged to 180 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 180 unindexed peaks to the CrysAlis peak table (180 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:27 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...
140 peak differences on 123 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 1726743387!
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:   1 138(sub) 134(all), mI(41, 2)    6.55    8.02   18.90  89.71  93.17  89.77 pr:    495.72, r:     991.44
UM TTTSOLUTION  2:   2 133(sub) 136(all), aP(44, 0)   10.33   10.64   18.45  93.38  98.54  97.60 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  3:   3 126(sub) 136(all), aP(44, 0)   13.82   15.80   18.45  93.32  98.99  91.72 pr:   3969.60, r:    3969.60
UM TTTSOLUTION  4:   4 128(sub) 136(all), mI(39, 2)   13.10    8.03   19.67  89.56 106.24  90.23 pr:    992.70, r:    1985.40
UM TTTSOLUTION  5:   5 134(sub) 134(all), mI(27, 2)   19.65    8.02   18.90  90.30  93.16  90.24 pr:   1486.84, r:    2973.68
UM TTTSOLUTION  6:   6 130(sub) 132(all), aP(31, 0)   10.64   17.31   19.76  82.25  82.87  75.12 pr:   3470.23, r:    3470.23
Peak table: 140(sub) 140(all)
Best cell:   138 indexed, Niggli mI(41, 2):     6.55     8.02    18.90    89.71    93.17    89.77 prim:    495.72, red:     991.44
UM TTTSOLUTION  1:   7 138(sub) 134(all), mI(41, 2)    6.55    8.02   18.90  89.71  93.17  89.77 pr:    495.72, r:     991.44
UM TTTSOLUTION  2:   8 133(sub) 136(all), aP(44, 0)   10.33   10.64   18.45  93.38  98.54  97.60 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  3:   9 126(sub) 136(all), aP(44, 0)   13.82   15.80   18.45  93.32  98.99  91.72 pr:   3969.60, r:    3969.60
UM TTTSOLUTION  4:  10 128(sub) 136(all), mI(39, 2)   13.10    8.03   19.67  89.56 106.24  90.23 pr:    992.70, r:    1985.40
UM TTTSOLUTION  5:  11 134(sub) 134(all), mI(27, 2)   19.65    8.02   18.90  90.30  93.16  90.24 pr:   1486.84, r:    2973.68
UM TTTSOLUTION  6:  12 130(sub) 132(all), aP(31, 0)   10.64   17.31   19.76  82.25  82.87  75.12 pr:   3470.23, r:    3470.23
Peak table: 140(sub) 140(all)
Best cell:   138 indexed, Niggli mI(41, 2):     6.55     8.02    18.90    89.71    93.17    89.77 prim:    495.72, red:     991.44
UM TTTSOLUTION  1:  13 138(sub) 134(all), mI(41, 2)    6.55    8.02   18.90  89.71  93.17  89.77 pr:    495.72, r:     991.44
UM TTTSOLUTION  2:  14 133(sub) 136(all), aP(44, 0)   10.33   10.64   18.45  93.38  98.54  97.60 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  3:  15 126(sub) 136(all), aP(44, 0)   13.82   15.80   18.45  93.32  98.99  91.72 pr:   3969.60, r:    3969.60
UM TTTSOLUTION  4:  16 128(sub) 136(all), mI(39, 2)   13.10    8.03   19.67  89.56 106.24  90.23 pr:    992.70, r:    1985.40
UM TTTSOLUTION  5:  17 134(sub) 134(all), mI(27, 2)   19.65    8.02   18.90  90.30  93.16  90.24 pr:   1486.84, r:    2973.68
UM TTTSOLUTION  6:  18 130(sub) 132(all), aP(31, 0)   10.64   17.31   19.76  82.25  82.87  75.12 pr:   3470.23, r:    3470.23
Peak table: 140(sub) 140(all)
Best cell:   138 indexed, Niggli mI(41, 2):     6.55     8.02    18.90    89.71    93.17    89.77 prim:    495.72, red:     991.44
UM TTTSOLUTION  1:  19 138(sub) 134(all), mI(41, 2)    6.55    8.02   18.90  89.71  93.17  89.77 pr:    495.72, r:     991.44
UM TTTSOLUTION  2:  20 133(sub) 136(all), aP(44, 0)   10.33   10.64   18.45  93.38  98.54  97.60 pr:   1982.35, r:    1982.35
UM TTTSOLUTION  3:  21 126(sub) 136(all), aP(44, 0)   13.82   15.80   18.45  93.32  98.99  91.72 pr:   3969.60, r:    3969.60
UM TTTSOLUTION  4:  22 128(sub) 136(all), mI(39, 2)   13.10    8.03   19.67  89.56 106.24  90.23 pr:    992.70, r:    1985.40
UM TTTSOLUTION  5:  23 134(sub) 134(all), mI(27, 2)   19.65    8.02   18.90  90.30  93.16  90.24 pr:   1486.84, r:    2973.68
UM TTTSOLUTION  6:  24 130(sub) 132(all), aP(31, 0)   10.64   17.31   19.76  82.25  82.87  75.12 pr:   3470.23, r:    3470.23
Peak table: 140(sub) 140(all)
Best cell:   138 indexed, Niggli mI(41, 2):     6.55     8.02    18.90    89.71    93.17    89.77 prim:    495.72, red:     991.44
Make subset: 0.00000
Make T-vectors: 0.00781
Make unit cell: 0.05451
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
      -0.002513   -0.002401   -0.002119   (  0.000000    0.000002    0.000000 )
      -0.002358    0.002345   -0.000344   (  0.000000    0.000002    0.000001 )
       0.002017    0.000502   -0.001570   (  0.000000    0.000002    0.000001 )
   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:
        6.548(6)   8.022(8) 10.594(9)       
      111.90(9)  104.96(8)  90.23(8)  
      V = 495.7(8) 
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
      -0.002513   -0.002401   -0.002119   (  0.000001    0.000005    0.000002 )
      -0.002358    0.002345   -0.000344   (  0.000001    0.000004    0.000002 )
       0.002017    0.000502   -0.001570   (  0.000001    0.000004    0.000002 )
   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:
        6.548(6)   8.022(8) 10.594(9)       
      111.90(9)  104.96(8)  90.23(8)  
      V = 495.7(8) 
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
      -0.002513   -0.002401   -0.002119   (  0.000001    0.000005    0.000002 )
      -0.002358    0.002345   -0.000344   (  0.000001    0.000004    0.000002 )
       0.002017    0.000502   -0.001570   (  0.000001    0.000004    0.000002 )
   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:
        6.548(6)   8.022(8) 10.594(9)       
      111.90(9)  104.96(8)  90.23(8)  
      V = 495.7(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
      -0.002513   -0.002401   -0.002119   (  0.000001    0.000005    0.000002 )
      -0.002358    0.002345   -0.000344   (  0.000001    0.000004    0.000002 )
       0.002017    0.000502   -0.001570   (  0.000001    0.000004    0.000002 )
   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:
        6.548(6)   8.022(8) 10.594(9)       
      111.90(9)  104.96(8)  90.23(8)  
      V = 495.7(8) 
   No constraint
   UB - matrix:
      -0.001453    0.001338    0.001059   (  0.000001    0.000003    0.000001 )
      -0.002185   -0.002519    0.000171   (  0.000001    0.000003    0.000001 )
       0.002802   -0.001288    0.000784   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001453    0.001338    0.001059   (  0.000001    0.000003    0.000001 )
      -0.002185   -0.002519    0.000171   (  0.000001    0.000003    0.000001 )
       0.002802   -0.001288    0.000784   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 134 obs out of 140 (total:140,skipped:0) (95.71%)
    unit cell:
       6.548(5)  8.020(7) 18.921(13)       
      89.67(6)  93.19(6)  89.79(6)   
      V = 992(1) 
    unit cell:
       6.5621(15)  8.025(13) 18.872(14)       
      90.0        93.34(3)   90.0       
      V = 992(2) 
   No constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
    unit cell:
       6.551(5)  8.035(7) 18.896(13)       
      89.67(6)  93.24(6)  89.93(6)   
      V = 993(1) 
    unit cell:
       6.5709(19)  8.011(13) 18.896(15)       
      90.0        93.32(4)   90.0       
      V = 993(2) 
   No constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
    unit cell:
       6.551(5)  8.035(7) 18.896(13)       
      89.67(6)  93.24(6)  89.93(6)   
      V = 993(1) 
    unit cell:
       6.5709(19)  8.011(13) 18.896(15)       
      90.0        93.32(4)   90.0       
      V = 993(2) 
   No constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
    unit cell:
       6.551(5)  8.035(7) 18.896(13)       
      89.67(6)  93.24(6)  89.93(6)   
      V = 993(1) 
    unit cell:
       6.5709(19)  8.011(13) 18.896(15)       
      90.0        93.32(4)   90.0       
      V = 993(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:27 2024)
*******************************************************************************************************

Bravais lattice type: I
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
816 peak locations are merged to 180 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 180 unindexed peaks to the CrysAlis peak table (180 with profile info)

   No constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001453    0.001334    0.001060   (  0.000001    0.000003    0.000001 )
      -0.002184   -0.002519    0.000171   (  0.000001    0.000004    0.000001 )
       0.002801   -0.001279    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
    unit cell:
       6.551(5)  8.035(7) 18.896(13)       
      89.67(6)  93.24(6)  89.93(6)   
      V = 993(1) 
    unit cell:
       6.5709(19)  8.011(13) 18.896(15)       
      90.0        93.32(4)   90.0       
      V = 993(2) 
AUTO INFO: Finished at Thu Sep 19 12:56:27 2024
UB fit with 180 obs out of 180 (total:180,skipped:0) (100.00%)
   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000003    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000004    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000003    0.000001 )
   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 )
    unit cell:
      13.102(10)   8.035(7) 19.647(13)       
      89.66(6)   106.21(6)  90.07(6)   
      V = 1986(3) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:56:27 2024)
ID: 16048; threads 62; handles 1561; mem 760052.00 (6125276.00)kB; time: 3d 1h 0m 32s

MEMORY INFO: Memory PF:12489.0, Ph:7462.0, V:5981.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:742.2,peak PF: 966.5, WS: 361.7, 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:12492.0, Ph:7462.0, V:5983.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:744.0,peak PF: 966.5, WS: 363.5, 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 12:56:27 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000003    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000004    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000003    0.000001 )
     13.10068 (    0.01103 )     8.01763 (    0.00727 )    19.65118 (    0.01496 )
     89.75060 (    0.06742 )   106.19584 (    0.07020 )    89.99569 (    0.07080 )
  V =      1982.15
Selected cell (from UM rr/UM ttt/UM f):
41    13.1007     8.0176    19.6512    89.7506   106.1958    89.9957         mI
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 13.10068 8.01763 19.65118 89.75060 106.19584 89.99569
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:56:28 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001256   -0.001335   -0.001060   (  0.000001    0.000003    0.000001 )
      -0.001179    0.002525   -0.000169   (  0.000001    0.000004    0.000001 )
       0.001007    0.001282   -0.000785   (  0.000001    0.000003    0.000001 )
   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 )
    unit cell:
      13.101(11)   8.018(7) 19.651(15)       
      89.75(7)   106.20(7)  90.00(7)   
      V = 1982(3) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=161, end=210,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_161.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.rpb
PROFFITPEAK info: 922 peaks in the peak location table
UB fit with 186 obs out of 194 (total:194,skipped:0) (95.88%)
   UB - matrix:
      -0.001256   -0.001331   -0.001059   (  0.000001    0.000003    0.000001 )
      -0.001177    0.002522   -0.000171   (  0.000001    0.000004    0.000001 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000003    0.000001 )
   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 )
    unit cell:
      13.104(11)   8.032(8) 19.656(14)       
      89.61(7)   106.22(7)  90.04(7)   
      V = 1986(3) 
UB fit with 186 obs out of 194 (total:194,skipped:0) (95.88%)
   UB - matrix:
      -0.001256   -0.001331   -0.001059   (  0.000001    0.000003    0.000001 )
      -0.001177    0.002522   -0.000171   (  0.000001    0.000004    0.000001 )
       0.001007    0.001280   -0.000786   (  0.000001    0.000003    0.000001 )
   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 )
    unit cell:
      13.104(11)   8.032(8) 19.656(14)       
      89.61(7)   106.22(7)  90.04(7)   
      V = 1986(3) 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
   No constraint
   UB - matrix:
      -0.001256   -0.001330   -0.001059   (  0.000001    0.000003    0.000001 )
      -0.001177    0.002521   -0.000172   (  0.000001    0.000004    0.000001 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000003    0.000001 )
   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:
      -0.001256   -0.001330   -0.001059   (  0.000001    0.000003    0.000001 )
      -0.001177    0.002521   -0.000172   (  0.000001    0.000004    0.000001 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000003    0.000001 )
   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 187 obs out of 194 (total:194,skipped:0) (96.39%)
    unit cell:
      13.103(10)   8.033(7) 19.651(12)       
      89.60(6)   106.20(6)  90.04(7)   
      V = 1986(3) 
    unit cell:
      13.150(4)   8.001(13) 19.659(15)       
      90.0      106.20(4)   90.0       
      V = 1986(4) 
UB fit with 187 obs out of 194 (total:194,skipped:0) (96.39%)
   UB - matrix:
      -0.001256   -0.001330   -0.001059   (  0.000001    0.000003    0.000001 )
      -0.001177    0.002521   -0.000172   (  0.000001    0.000004    0.000001 )
       0.001007    0.001279   -0.000786   (  0.000001    0.000003    0.000001 )
   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 )
    unit cell:
      13.103(10)   8.033(7) 19.651(12)       
      89.60(6)   106.20(6)  90.04(7)   
      V = 1986(3) 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
OTKP changes: 124 1 1 1 
194 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Run 1 Omega scan: (-63.000 - -10.500,210 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: 5605 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 187 obs out of 194 (total:194,skipped:0) (96.39%)
    unit cell:
      13.103(10)   8.033(7) 19.651(12)       
      89.60(6)   106.20(6)  90.04(7)   
      V = 1986(3) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 187 obs out of 194 (total:194,skipped:0) (96.39%)
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=210, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=161, end=210,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_161.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.rpb
39 of 285 peaks identified as outliers and rejected
246 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
246 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
246 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 2.57  |        25    |    0.037 ( 0.011)   |    0.035 ( 0.013)   |    1.131 ( 0.287)   |
  2.57- 2.03  |        25    |    0.037 ( 0.006)   |    0.038 ( 0.014)   |    0.997 ( 0.355)   |
  2.01- 1.64  |        25    |    0.037 ( 0.003)   |    0.035 ( 0.003)   |    1.019 ( 0.350)   |
  1.63- 1.46  |        25    |    0.034 ( 0.006)   |    0.034 ( 0.005)   |    0.917 ( 0.297)   |
  1.46- 1.29  |        25    |    0.035 ( 0.006)   |    0.034 ( 0.006)   |    0.825 ( 0.342)   |
  1.28- 1.17  |        25    |    0.036 ( 0.005)   |    0.034 ( 0.003)   |    0.800 ( 0.251)   |
  1.17- 1.05  |        25    |    0.036 ( 0.005)   |    0.035 ( 0.003)   |    0.899 ( 0.359)   |
  1.05- 0.95  |        25    |    0.040 ( 0.012)   |    0.038 ( 0.010)   |    0.822 ( 0.322)   |
  0.95- 0.89  |        25    |    0.045 ( 0.020)   |    0.040 ( 0.014)   |    0.836 ( 0.449)   |
  0.88- 0.80  |        21    |    0.034 ( 0.007)   |    0.032 ( 0.007)   |    0.724 ( 0.382)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 0.80  |       246    |    0.037 ( 0.010)   |    0.036 ( 0.009)   |    0.900 ( 0.362)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
UB fit with 240 obs out of 246 (total:246,skipped:0) (97.56%)
   UB - matrix:
      -0.001256   -0.001334   -0.001059   (  0.000000    0.000001    0.000000 )
      -0.001177    0.002518   -0.000172   (  0.000000    0.000002    0.000001 )
       0.001009    0.001281   -0.000786   (  0.000000    0.000002    0.000000 )
   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 )
    unit cell:
      13.097(5)   8.034(4) 19.651(6)       
      89.59(3)  106.19(3)  90.14(3)  
      V = 1985(1) 
OTKP changes: 240 1 1 1 
OTKP changes: 240 1 1 1 
OTKP changes: 240 1 1 1 
OTKP changes: 240 1 1 1 
   No constraint
   UB - matrix:
      -0.001256   -0.001334   -0.001059   (  0.000000    0.000001    0.000000 )
      -0.001177    0.002518   -0.000172   (  0.000000    0.000002    0.000001 )
       0.001009    0.001280   -0.000786   (  0.000000    0.000002    0.000000 )
   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:
      -0.001256   -0.001334   -0.001059   (  0.000000    0.000001    0.000000 )
      -0.001177    0.002518   -0.000172   (  0.000000    0.000002    0.000001 )
       0.001009    0.001280   -0.000786   (  0.000000    0.000002    0.000000 )
   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 240 obs out of 246 (total:246,skipped:0) (97.56%)
    unit cell:
      13.097(5)   8.034(4) 19.649(6)       
      89.59(3)  106.19(3)  90.14(3)  
      V = 1986(1) 
    unit cell:
      13.150(3)   7.984(8) 19.695(9)       
      90.0      106.20(3)  90.0      
      V = 1986(2) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - -10.500,210 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: 5613 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 240 obs out of 246 (total:246,skipped:0) (97.56%)
    unit cell:
      13.097(5)   8.034(4) 19.649(6)       
      89.59(3)  106.19(3)  90.14(3)  
      V = 1986(1) 
    unit cell:
      13.150(3)   7.984(8) 19.695(9)       
      90.0      106.20(3)  90.0      
      V = 1986(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 240 obs out of 246 (total:246,skipped:0) (97.56%)
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=210, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=161, end=210,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_161.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.rpb
37 of 288 peaks identified as outliers and rejected
251 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
251 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
251 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 2.55  |        25    |    0.037 ( 0.005)   |    0.037 ( 0.014)   |    1.101 ( 0.238)   |
  2.49- 1.96  |        25    |    0.036 ( 0.002)   |    0.035 ( 0.003)   |    0.894 ( 0.269)   |
  1.93- 1.61  |        25    |    0.036 ( 0.005)   |    0.034 ( 0.005)   |    0.947 ( 0.266)   |
  1.61- 1.46  |        25    |    0.035 ( 0.006)   |    0.035 ( 0.004)   |    0.872 ( 0.236)   |
  1.45- 1.28  |        25    |    0.035 ( 0.005)   |    0.034 ( 0.003)   |    0.849 ( 0.351)   |
  1.28- 1.17  |        25    |    0.036 ( 0.005)   |    0.034 ( 0.005)   |    0.797 ( 0.271)   |
  1.17- 1.05  |        25    |    0.036 ( 0.006)   |    0.037 ( 0.009)   |    0.937 ( 0.289)   |
  1.05- 0.96  |        25    |    0.039 ( 0.010)   |    0.038 ( 0.012)   |    0.764 ( 0.316)   |
  0.96- 0.89  |        25    |    0.043 ( 0.012)   |    0.037 ( 0.011)   |    0.762 ( 0.311)   |
  0.89- 0.80  |        26    |    0.037 ( 0.012)   |    0.036 ( 0.012)   |    0.740 ( 0.369)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  4.95- 0.80  |       251    |    0.037 ( 0.008)   |    0.036 ( 0.009)   |    0.866 ( 0.313)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        25    |    0.036 ( 0.002)   |    0.034 ( 0.002)   |    1.081 ( 0.201)   |
  0.6- 0.7  |        25    |    0.037 ( 0.006)   |    0.038 ( 0.014)   |    0.932 ( 0.296)   |
  0.7- 0.9  |        25    |    0.036 ( 0.005)   |    0.034 ( 0.005)   |    0.929 ( 0.282)   |
  0.9- 1.0  |        25    |    0.035 ( 0.006)   |    0.036 ( 0.004)   |    0.870 ( 0.235)   |
  1.0- 1.1  |        25    |    0.035 ( 0.005)   |    0.034 ( 0.004)   |    0.857 ( 0.350)   |
  1.1- 1.2  |        25    |    0.036 ( 0.005)   |    0.034 ( 0.005)   |    0.822 ( 0.334)   |
  1.2- 1.4  |        25    |    0.036 ( 0.006)   |    0.036 ( 0.009)   |    0.906 ( 0.231)   |
  1.4- 1.5  |        25    |    0.039 ( 0.010)   |    0.038 ( 0.012)   |    0.764 ( 0.316)   |
  1.5- 1.6  |        25    |    0.043 ( 0.012)   |    0.037 ( 0.011)   |    0.762 ( 0.311)   |
  1.6- 1.8  |        26    |    0.037 ( 0.012)   |    0.036 ( 0.012)   |    0.740 ( 0.369)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       251    |    0.037 ( 0.008)   |    0.036 ( 0.009)   |    0.866 ( 0.313)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0859 b=0.90
 e2 dimension: a=0.0335 b=0.96
 e3 dimension: a=-0.2677 b=1.30

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       128 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      7720 lp-corr:        41
Maximum peak integral for reflections I/sig<=  10000 - raw:      7720 lp-corr:        41
PROFFITPEAK - Finished at Thu Sep 19 12:56:31 2024
PROFFITMAIN - Started at Thu Sep 19 12:56:31 2024
OTKP changes: 246 1 1 1 
OTKP changes: 246 1 1 1 
OTKP changes: 246 1 1 1 
OTKP changes: 246 1 1 1 
   No constraint
   UB - matrix:
      -0.001256   -0.001334   -0.001058   (  0.000000    0.000001    0.000000 )
      -0.001177    0.002522   -0.000172   (  0.000000    0.000002    0.000001 )
       0.001009    0.001281   -0.000787   (  0.000000    0.000002    0.000000 )
   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:
      -0.001256   -0.001334   -0.001058   (  0.000000    0.000001    0.000000 )
      -0.001177    0.002522   -0.000172   (  0.000000    0.000002    0.000001 )
       0.001009    0.001281   -0.000787   (  0.000000    0.000002    0.000000 )
   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 246 obs out of 251 (total:251,skipped:0) (98.01%)
    unit cell:
      13.096(6)   8.027(4) 19.651(6)       
      89.59(3)  106.16(3)  90.11(4)  
      V = 1984(1) 
    unit cell:
      13.145(3)   7.981(8) 19.690(9)       
      90.0      106.17(3)  90.0      
      V = 1984(2) 

*** 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: (-63.000 - -10.500,210 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: 5819 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 246 obs out of 251 (total:251,skipped:0) (98.01%)
    unit cell:
      13.096(6)   8.027(4) 19.651(6)       
      89.59(3)  106.16(3)  90.11(4)  
      V = 1984(1) 
    unit cell:
      13.145(3)   7.981(8) 19.690(9)       
      90.0      106.17(3)  90.0      
      V = 1984(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 246 obs out of 251 (total:251,skipped:0) (98.01%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.001995    0.000000    0.000370   (  0.000000    0.000002    0.000000 )
      -0.000000    0.003128   -0.000009   (  0.000000    0.000002    0.000001 )
      -0.000000   -0.000000    0.001277   (  0.000000    0.000001    0.000000 )
   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:
       0.001995    0.000000    0.000370   (  0.000000    0.000002    0.000000 )
      -0.000000    0.003128   -0.000009   (  0.000000    0.000002    0.000001 )
      -0.000000   -0.000000    0.001277   (  0.000000    0.000001    0.000000 )
   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 246 obs out of 251 (total:251,skipped:0) (98.01%)
    unit cell:
      13.096(3)   8.026(5) 19.652(6)       
      89.58(4)  106.16(3)  90.12(4)  
      V = 1984(1) 
    unit cell:
      13.145(3)   7.981(8) 19.689(9)       
      90.0      106.17(3)  90.0      
      V = 1984(2) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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=210, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=210, width=0.250
  - Required frames: #=50, start=201, end=250,
  - Adjusted required frames (end): #=50, start=161, end=210,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_161.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_161.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 62 reflections under beam stop or inside a detector rejection region
 129 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.001995    0.000000    0.000370   (  0.000000    0.000002    0.000000 )
      -0.000000    0.003128   -0.000009   (  0.000000    0.000002    0.000001 )
      -0.000000   -0.000000    0.001277   (  0.000000    0.000001    0.000000 )
   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:
       0.001995    0.000000    0.000370   (  0.000000    0.000002    0.000000 )
      -0.000000    0.003128   -0.000009   (  0.000000    0.000002    0.000001 )
      -0.000000   -0.000000    0.001277   (  0.000000    0.000001    0.000000 )
   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 246 obs out of 251 (total:251,skipped:0) (98.01%)
    unit cell:
      13.096(3)   8.026(5) 19.652(6)       
      89.58(4)  106.16(3)  90.12(4)  
      V = 1984(1) 
    unit cell:
      13.145(3)   7.981(8) 19.689(9)       
      90.0      106.17(3)  90.0      
      V = 1984(2) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Discarded reflections of currently worked up meta piece:
 62 reflections under beam stop or inside a detector rejection region
 129 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.rrpprof
4538 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:56:33 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-63.000 - -10.500,210 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
100 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-714.0000 max=10300.0000
PROFFIT INFO: signal sum lp corr: min=-0.5444 max=42.4271
PROFFIT INFO: background sum: min=3.0000 max=4219.0000
PROFFIT INFO: background sum sig2: min=49.0000 max=3190.0000
PROFFIT INFO: num of signal pixels: min=49 max=296
PROFFIT INFO: Inet: min=-346.9313 max=42427.1289
PROFFIT INFO: sig(Inet): min=6.9327 max=730.7838
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=92.96
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1780    3120    3714    3906    3989    4194    4308    4396    4431    4437    4437
Percent     40.1    70.3    83.7    88.0    89.9    94.5    97.1    99.1    99.9   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4538    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         4538    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     42427-       601           443          4344.46          14.43     100.00
       601-       193           443           318.31           2.38      19.41
       193-       114           443           147.27           1.27       0.45
       114-        65           443            87.26           0.81       0.00
        64-        29           443            44.48           0.46       0.00
        29-        -1           443            19.96           0.22       0.00
        -2-       -28           443           -19.88          -0.23       0.00
       -28-       -54           443           -40.45          -0.50       0.00
       -54-       -90           443           -71.37          -0.79       0.00
       -90-      -347           450          -136.01          -1.43       0.00
------------------------------------------------------------------------------------
     42427-      -347          4437           468.45           1.66      11.97
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.36-      1.76           443          2042.90           6.17       20.77
      1.76-      1.39           443           560.73           2.33       17.38
      1.39-      1.21           443           585.20           2.01       15.58
      1.21-      1.10           443           453.43           1.57       11.51
      1.10-      1.02           443           459.10           1.59       16.70
      1.02-      0.96           443           174.00           0.83        9.48
      0.96-      0.91           443           142.42           0.65        8.58
      0.91-      0.87           443           124.51           0.68        9.03
      0.87-      0.83           443            63.80           0.31        4.06
      0.83-      0.80           450            84.46           0.44        6.67
------------------------------------------------------------------------------------
      9.36-      0.80          4437           468.45           1.66       11.97
 
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_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:56:34 2024
Sorting 4437 observations
124 unique observations with >     7.00 F2/sig(F2)
4437 observations in 1 runs
Run #  start #  end #  total #
    1       1     208     208
Total number of frames 208
Maximum number of 124 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
4437 observations in 1 runs
Run #  start #  end #  total #
    1       0     104     105
Total number of frames 105
280 observations >     7.00 F2/sig(F2)
280 observations in 1 runs
Run #  start #  end #  total #
    1       1     102     102
Total number of frames 102
Frame #21 of 102 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: 2.2 (Out of 280 removed 29 = 251, unique = 114)
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)
 
251 observations in 1 runs
Run #  start #  end #  total #
    1       1     102     102
Total number of frames 102
Frame #2 of 102 skipped from refinement
Frame #21 of 102 skipped from refinement
2 frames need to be skipped from refinement, because of missing redundant and/or observable data
114 unique data precomputed (should be 114)
114 unique data with 251 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.2 (Out of 251 removed 0 = 251, unique = 114)
114 unique data precomputed (should be 114)
114 unique data with 251 observations
RMS deviation of equivalent data = 0.07575
Rint = 0.06327
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.06327,  wR=   0.07734
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.06034,  wR=   0.07343,  Acormin=0.901,  Acormax=1.013, Acor_av=0.979
 F test:    Probability=0.630, F=     1.059
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05983,  wR=   0.07283,  Acormin=0.889,  Acormax=1.024, Acor_av=0.980
 F test:    Probability=0.616, F=     1.053
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05732,  wR=   0.06970,  Acormin=0.765,  Acormax=1.065, Acor_av=0.981
 F test:    Probability=0.694, F=     1.094
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.05728,  wR=   0.06909,  Acormin=0.784,  Acormax=1.062, Acor_av=0.981
 F test:    Probability=0.645, F=     1.069
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.05649,  wR=   0.06792,  Acormin=0.773,  Acormax=1.054, Acor_av=0.982
 F test:    Probability=0.573, F=     1.035
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002

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

Combined refinement in use
Rint:    0.17961
There are 100 active scales (one needs to be fixed)
Refinement control: frame scale #17 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 104 pars with 5460 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07575
Using Levenberg-Marquardt:    0.00010
New wR=   0.06291
There are 4 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.06327 with corrections    0.05314
Rint for all data:        0.17961 with corrections    0.17270
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06291
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06246
There are 4 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.06327 with corrections    0.05272
Rint for all data:        0.17961 with corrections    0.17238
0 observations identified as outliers and rejected
Cycle 3
wR=   0.06246
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06260
Using Levenberg-Marquardt:    0.10000
New wR=   0.06247
There are 4 clusters with unrefined scales (size 1-2)
Rint for refined data:    0.06327 with corrections    0.05274
Rint for all data:        0.17961 with corrections    0.17240
Final wR=   0.06247
Final frame scales: Min=  0.8798 Max=  1.2584
Final absorption correction factors: Amin=  0.9829 Amax=  1.0466
PROFFIT INFO: Inet (after scale3 abspack): min=-341.2293 max=39964.9727
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=7.8238 max=662.9233

******************************************************************************
*                 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_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/209
4437 reflections read from tmp file
207 reflections are rejected (4 as outliers, 203 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0   1691     52    173

Initial Chi^2=   1.22678
Cycle 1, Chi^2=   0.94723
Current error model SIG(F2)^2 =   1.19*(I_RAW + I_BACK)+(0.13723*<F2>)^2
Cycle 2, Chi^2=   0.99009
Current error model SIG(F2)^2 =   1.09*(I_RAW + I_BACK)+(0.16069*<F2>)^2
Cycle 3, Chi^2=   0.99226
Current error model SIG(F2)^2 =   1.05*(I_RAW + I_BACK)+(0.18463*<F2>)^2
Cycle 4, Chi^2=   0.99373
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.20532*<F2>)^2
Cycle 5, Chi^2=   0.99509
Current error model SIG(F2)^2 =   0.99*(I_RAW + I_BACK)+(0.22216*<F2>)^2
Cycle 6, Chi^2=   0.99628
Current error model SIG(F2)^2 =   0.97*(I_RAW + I_BACK)+(0.23520*<F2>)^2
Cycle 7, Chi^2=   0.99724
Current error model SIG(F2)^2 =   0.96*(I_RAW + I_BACK)+(0.24493*<F2>)^2
Cycle 8, Chi^2=   0.99798
Current error model SIG(F2)^2 =   0.95*(I_RAW + I_BACK)+(0.25199*<F2>)^2
Cycle 9, Chi^2=   0.99855
Current error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.25702*<F2>)^2
Cycle 10, Chi^2=   0.99897
Current error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.26054*<F2>)^2
Final Chi^2=   0.99897
Final error model SIG(F2)^2 =   0.94*(I_RAW + I_BACK)+(0.26054*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     39965-       598           443          4326.67           3.69      85.78
       597-       193           443           315.06           2.08       6.55
       192-       113           443           146.91           1.26       0.23
       112-        63           443            86.62           0.82       0.00
        63-        29           443            44.70           0.46       0.00
        29-        -2           443            19.91           0.21       0.00
        -2-       -28           443           -19.94          -0.21       0.00
       -28-       -55           443           -40.27          -0.42       0.00
       -55-       -89           443           -71.39          -0.66       0.00
       -89-      -341           450          -134.73          -1.06       0.00
------------------------------------------------------------------------------------
     39965-      -341          4437           466.40           0.61       9.24
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.36-      1.76           443          2074.44           0.81       18.74
      1.76-      1.39           443           559.08           0.78       14.45
      1.39-      1.21           443           578.58           0.79       12.42
      1.21-      1.10           443           433.70           0.66        9.03
      1.10-      1.02           443           444.19           0.79       11.51
      1.02-      0.96           443           173.06           0.53        7.22
      0.96-      0.91           443           141.61           0.47        6.09
      0.91-      0.87           443           121.13           0.52        7.45
      0.87-      0.83           443            62.23           0.33        2.26
      0.83-      0.80           450            82.06           0.45        3.33
------------------------------------------------------------------------------------
      9.36-      0.80          4437           466.40           0.61        9.24
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.36-      1.76           443          2074.44           0.81       18.74
      9.36-      1.39           886          1316.76           0.80       16.59
      9.36-      1.21          1329          1070.70           0.79       15.20
      9.36-      1.10          1772           911.45           0.76       13.66
      9.36-      1.02          2215           818.00           0.77       13.23
      9.36-      0.96          2658           710.51           0.73       12.23
      9.36-      0.91          3101           629.24           0.69       11.35
      9.36-      0.87          3544           565.72           0.67       10.86
      9.36-      0.83          3987           509.78           0.63        9.91
      9.36-      0.80          4437           466.40           0.61        9.24
------------------------------------------------------------------------------------
      9.36-      0.80          4437           466.40           0.61        9.24
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:39964.973,used system gain:1.0)!

Without outlier rejection...
Rint      0.186; Rsigma      0.418:  data 4437  -> merged 2119
With outlier rejection (microED)...
Rint      0.171; Rsigma      0.419:  data 4431  -> merged 2119
Rejected total: 6, method 'ADD' 6, method 'SUB' 0

Completeness
direct cell (a, b, c) = (13.145, 7.981, 19.689), (alpha, beta, gamma) = (90.000, 106.170, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800272, 9.364610


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

   range              data     theory  redun    '%'       total
  19.65 -    1.79      208      436     2.07    47.71      430
   1.78 -    1.39      214      436     2.11    49.08      452
   1.39 -    1.21      212      436     2.09    48.62      444
   1.21 -    1.10      214      436     2.12    49.08      453
   1.10 -    1.01      223      436     2.07    51.15      462
   1.01 -    0.95      221      436     2.09    50.69      462
   0.95 -    0.90      221      436     2.09    50.69      462
   0.90 -    0.86      215      436     2.10    49.31      451
   0.86 -    0.83      199      436     2.09    45.64      415
   0.83 -    0.80      192      442     2.08    43.44      400
 ---------------------------------------------------------------
  19.65 -    0.80     2119     4366     2.09    48.53     4431
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:56:34 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: 

  13.096407   8.025704  19.652334  89.5805 106.1612  90.1168 

    4431 Reflections read from file exp_7299_auto.hkl

     438 Reflections used for space-group determination (up to diffraction limit of 1.76A); mean (I/sigma) =    6.22


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


N (total) =           0    217    204    219    224    320    291    275    438


N (int>3sigma) =      0      0     49     49      0     49     56     58     90


Mean intensity =    0.0    0.0   25.2   23.5    0.0   16.1   21.2   22.5   20.6


Mean int/sigma =    0.0   -0.0    7.5    7.0   -0.0    4.8    6.1    6.4    6.2

Lattice type: I chosen          Volume:      1983.93

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       8.026   10.920   13.096   69.52   89.88   68.77 

Niggli form:     a.a =    64.412      b.b =   119.246      c.c =   171.516
                 b.c =    50.046      a.c =     0.214      a.b =    31.736 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [39]  err=   0.517    MONOCLINIC I-lattice R(int) = 0.064 [   226] Vol =   1983.9
Cell:   13.096   8.026  19.652   89.58  106.16   90.12    Volume:      1983.93
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.047 [   103] Vol =    992.0
Cell:    8.026  10.920  13.096   69.52   89.88   68.77    Volume:       991.97
Matrix: 0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000 -1.0000  0.0000  0.0000

Option [39] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    217    204    219    224    320    291    275    438


N (int>3sigma) =      0      0     49     49      0     49     56     58     90


Mean intensity =    0.0    0.0   25.2   23.5    0.0   16.1   21.2   22.5   20.6


Mean int/sigma =    0.0   -0.0    7.5    7.0   -0.0    4.8    6.1    6.4    6.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.854 [expected .968 centrosym and .736 non-centrosym]

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


 N         8    26     4
 N I>3s    8     0     0
 <I>   126.1  -0.1  -0.0
 <I/s>  35.5  -0.1  -0.0


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

           Ia (be=106)     9     A     N     ?     Y     Y     2374     341    0.098        9        13.096 8.026 19.652  89.58 106.16 90.12
           Cc (be=135)     9     A     N     ?     Y     Y     2374     341    0.098        9        26.477 8.026 13.096  90.12 134.53 89.63
           An (be=152)     9     A     N     ?     Y     Y     2374     341    0.098        9        19.652 8.026 26.477  89.63 151.63 90.42
         I2/a (be=106)    15     C     N     N     N     N    17248    2451    0.049       96        13.096 8.026 19.652  89.58 106.16 90.12
         C2/c (be=135)    15     C     N     N     N     N    17248    2451    0.049       96        26.477 8.026 13.096  90.12 134.53 89.63
         A2/n (be=152)    15     C     N     N     N     N    17248    2451    0.050      108        19.652 8.026 26.477  89.63 151.63 90.42

 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=28.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7299_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510  13.096407   8.025704  19.652334  89.5805 106.1612  90.1168
ZERR   28.00   0.002691   0.004993   0.006036   0.0355   0.0258   0.0357
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 28.00 28.00 28.00 28.00 28.00
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_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 13.1452 7.9810 19.6893 90.0000 106.1701 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 4437,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 208
Resolution range: ( 9.337 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_crystal.ini

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

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

Statistics vs intensity - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     39352-      512      491      491       220       2.2        3932.22       3.45    0.079    0.071    0.105
       512-      144      423      421       211       2.0         248.72       1.70    0.434    0.411    0.607
       144-       86      435      434       211       2.1         109.24       0.90    0.637    0.589    0.965
        86-       54      451      451       211       2.1          67.17       0.61    0.796    0.697    1.423
        54-       30      451      451       211       2.1          40.95       0.39    0.870    0.774    1.991
        30-        9      426      426       211       2.0          19.10       0.20    0.940    0.871    4.083
         9-      -13      497      495       211       2.3          -2.52      -0.02    0.987    0.821    0.000
       -13-      -35      435      434       211       2.1         -25.07      -0.25    0.838    0.766    0.000
       -35-      -65      417      417       211       2.0         -50.31      -0.45    0.661    0.612    0.000
       -65-     -285      411      411       211       1.9         -96.92      -0.77    0.495    0.477    0.000
-----------------------------------------------------------------------------------------------------------------
     39352-     -285     4437     4431      2119       2.1         466.44       0.61    0.171    0.155    0.254
 

Statistics vs resolution - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.36- 1.78      431      430      208                2.1        2122.17      0.79     0.052    0.050    0.074    0.998
  1.78- 1.39      452      452      214                2.1         561.05      0.80     0.160    0.144    0.247    0.980
  1.39- 1.21      444      444      212                2.1         578.00      0.80     0.161    0.143    0.248    0.986
  1.21- 1.10      453      453      214                2.1         424.31      0.65     0.215    0.201    0.314    0.975
  1.10- 1.01      464      462      223                2.1         476.79      0.80     0.216    0.193    0.324    0.955
  1.01- 0.95      462      462      221                2.1         155.39      0.55     0.412    0.382    0.726    0.872
  0.95- 0.90      464      462      221                2.1         108.05      0.45     0.454    0.407    1.019    0.802
  0.90- 0.86      451      451      215                2.1         109.85      0.46     0.441    0.384    0.922    0.804
  0.86- 0.83      415      415      199                2.1          60.89      0.33     0.533    0.479    1.294    0.684
  0.83- 0.80      401      400      192                2.1          87.59      0.47     0.492    0.430    1.050    0.744
--------------------------------------------------------------------------------------------------------------------------
  9.36- 0.80     4437     4431     2119                2.1         466.44      0.61     0.171    0.155    0.254    0.990
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.36- 1.78      430      436      208    47.7        2.1        2122.17      1.15     0.052    0.050    0.074    0.998
  1.78- 1.39      452      436      214    49.1        2.1         561.05      1.23     0.160    0.144    0.247    0.980
  1.39- 1.21      444      436      212    48.6        2.1         578.00      1.24     0.161    0.143    0.248    0.986
  1.21- 1.10      453      436      214    49.1        2.1         424.31      0.95     0.215    0.201    0.314    0.975
  1.10- 1.01      462      436      223    51.1        2.1         476.79      1.28     0.216    0.193    0.324    0.955
  1.01- 0.95      462      436      221    50.7        2.1         155.39      0.84     0.412    0.382    0.726    0.872
  0.95- 0.90      462      436      221    50.7        2.1         108.05      0.74     0.454    0.407    1.019    0.802
  0.90- 0.86      451      436      215    49.3        2.1         109.85      0.75     0.441    0.384    0.922    0.804
  0.86- 0.83      415      436      199    45.6        2.1          60.89      0.49     0.533    0.479    1.294    0.684
  0.83- 0.80      400      437      192    43.9        2.1          87.59      0.78     0.492    0.430    1.050    0.744
--------------------------------------------------------------------------------------------------------------------------
  9.36- 0.80     4431     4361     2119    48.6        2.1         466.44      0.95     0.171    0.155    0.254    0.990
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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:
      -0.001256   -0.001334   -0.001058   (  0.000000    0.000002    0.000000 )
      -0.001177    0.002522   -0.000172   (  0.000000    0.000002    0.000001 )
       0.001009    0.001281   -0.000787   (  0.000000    0.000001    0.000000 )
   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:
      -0.001256   -0.001334   -0.001058   (  0.000000    0.000002    0.000000 )
      -0.001177    0.002522   -0.000172   (  0.000000    0.000002    0.000001 )
       0.001009    0.001281   -0.000787   (  0.000000    0.000001    0.000000 )
   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 )
    unit cell:
      13.096(3)   8.026(5) 19.652(6)       
      89.58(4)  106.16(3)  90.12(4)  
      V = 1984(1) 
    unit cell:
      13.145(3)   7.981(8) 19.689(9)       
      90.0      106.17(3)  90.0      
      V = 1984(2) 
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 28.00
***************************************************************************************

Run 1 Omega scan: (-63.000 - -10.500,210 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
41 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-714.0000 max=10300.0000
PROFFIT INFO: signal sum lp corr: min=-0.5444 max=42.4271
PROFFIT INFO: background sum: min=3.0000 max=4219.0000
PROFFIT INFO: background sum sig2: min=49.0000 max=3190.0000
PROFFIT INFO: num of signal pixels: min=49 max=296
PROFFIT INFO: Inet: min=-322.9247 max=42427.1289
PROFFIT INFO: sig(Inet): min=6.9327 max=730.7838
PROFFIT INFO: Inet/sig(Inet): min=-2.91 max=92.96
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2494    4390    5284    5622    5787    6197    6425    6601    6671    6683    6683
Percent     37.3    65.7    79.1    84.1    86.6    92.7    96.1    98.8    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         4538    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         4538    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     42427-      1694           224          7535.76          22.59     100.00
      1692-       588           224          1069.43           6.04     100.00
       586-       250           224           382.11           2.83      34.38
       250-       138           224           189.41           1.62       2.23
       138-        75           224           103.24           0.94       0.00
        75-        30           224            50.25           0.51       0.00
        29-       -15           224            16.18           0.17       0.00
       -15-       -36           224           -25.06          -0.29       0.00
       -36-       -76           224           -54.01          -0.64       0.00
       -76-      -323           230          -118.35          -1.27       0.00
------------------------------------------------------------------------------------
     42427-      -323          2246           912.13           3.24      23.60
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.36-      1.75           224          4036.82          12.20       41.07
      1.75-      1.38           224          1181.43           4.77       35.27
      1.38-      1.21           224          1092.97           3.75       30.80
      1.21-      1.09           224           997.91           3.17       24.11
      1.09-      1.02           224           718.33           2.67       31.25
      1.02-      0.96           224           380.19           1.79       19.20
      0.96-      0.91           224           237.02           1.26       17.86
      0.91-      0.87           224           224.81           1.27       15.62
      0.87-      0.83           224           124.15           0.68        8.48
      0.83-      0.80           230           148.19           0.88       12.61
------------------------------------------------------------------------------------
      9.36-      0.80          2246           912.13           3.24       23.60
 
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_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:56:35 2024
Sorting 2246 observations
120 unique observations with >     7.00 F2/sig(F2)
2246 observations in 1 runs
Run #  start #  end #  total #
    1       1     207     207
Total number of frames 207
Maximum number of 120 frame scales suggested for reliable scaling
Glued frame scales: 2 frame = 1 scale
2246 observations in 1 runs
Run #  start #  end #  total #
    1       0     103     104
Total number of frames 104
280 observations >     7.00 F2/sig(F2)
280 observations in 1 runs
Run #  start #  end #  total #
    1       1     102     102
Total number of frames 102
Frame #21 of 102 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: 2.2 (Out of 280 removed 29 = 251, unique = 114)
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)
 
251 observations in 1 runs
Run #  start #  end #  total #
    1       1     102     102
Total number of frames 102
Frame #2 of 102 skipped from refinement
Frame #21 of 102 skipped from refinement
2 frames need to be skipped from refinement, because of missing redundant and/or observable data
114 unique data precomputed (should be 114)
114 unique data with 251 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.2 (Out of 251 removed 0 = 251, unique = 114)
114 unique data precomputed (should be 114)
114 unique data with 251 observations
RMS deviation of equivalent data = 0.07575
Rint = 0.06327
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.06327,  wR=   0.07734
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.06034,  wR=   0.07343,  Acormin=0.901,  Acormax=1.013, Acor_av=0.979
 F test:    Probability=0.630, F=     1.059
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05983,  wR=   0.07283,  Acormin=0.889,  Acormax=1.024, Acor_av=0.980
 F test:    Probability=0.616, F=     1.053
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.05732,  wR=   0.06970,  Acormin=0.765,  Acormax=1.065, Acor_av=0.981
 F test:    Probability=0.694, F=     1.094
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.05728,  wR=   0.06909,  Acormin=0.784,  Acormax=1.062, Acor_av=0.981
 F test:    Probability=0.645, F=     1.069
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.05649,  wR=   0.06792,  Acormin=0.773,  Acormax=1.054, Acor_av=0.982
 F test:    Probability=0.573, F=     1.035
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002

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

Combined refinement in use
Rint:    0.13460
There are 100 active scales (one needs to be fixed)
Refinement control: frame scale #17 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 104 pars with 5460 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.07575
Using Levenberg-Marquardt:    0.00010
New wR=   0.06293
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.06327 with corrections    0.05317
Rint for all data:        0.13460 with corrections    0.12707
0 observations identified as outliers and rejected
Cycle 2
wR=   0.06293
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06247
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.06327 with corrections    0.05275
Rint for all data:        0.13460 with corrections    0.12673
0 observations identified as outliers and rejected
Cycle 3
wR=   0.06247
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.06261
Using Levenberg-Marquardt:    0.10000
New wR=   0.06249
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.06327 with corrections    0.05278
Rint for all data:        0.13460 with corrections    0.12676
Final wR=   0.06249
Final frame scales: Min=  0.8771 Max=  1.2621
Final absorption correction factors: Amin=  0.9856 Amax=  1.0382
PROFFIT INFO: Inet (after scale3 abspack): min=-341.3729 max=40023.1680
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=7.8184 max=663.8215

******************************************************************************
*                 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_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/208
2246 reflections read from tmp file
107 reflections are rejected (4 as outliers, 103 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    853     23     91

Initial Chi^2=   1.62455
Cycle 1, Chi^2=   0.95605
Current error model SIG(F2)^2 =   1.63*(I_RAW + I_BACK)+(0.12725*<F2>)^2
Cycle 2, Chi^2=   0.99774
Current error model SIG(F2)^2 =   1.54*(I_RAW + I_BACK)+(0.12740*<F2>)^2
Cycle 3, Chi^2=   0.99912
Current error model SIG(F2)^2 =   1.53*(I_RAW + I_BACK)+(0.12987*<F2>)^2
Cycle 4, Chi^2=   0.99936
Current error model SIG(F2)^2 =   1.53*(I_RAW + I_BACK)+(0.13200*<F2>)^2
Cycle 5, Chi^2=   0.99947
Current error model SIG(F2)^2 =   1.52*(I_RAW + I_BACK)+(0.13379*<F2>)^2
Cycle 6, Chi^2=   0.99956
Current error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.13529*<F2>)^2
Cycle 7, Chi^2=   0.99963
Current error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.13655*<F2>)^2
Cycle 8, Chi^2=   0.99969
Current error model SIG(F2)^2 =   1.51*(I_RAW + I_BACK)+(0.13761*<F2>)^2
Cycle 9, Chi^2=   0.99974
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.13849*<F2>)^2
Cycle 10, Chi^2=   0.99978
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.13923*<F2>)^2
Final Chi^2=   0.99978
Final error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.13923*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     40023-      1729           224          7522.77           6.34     100.00
      1708-       585           224          1054.23           4.07      88.84
       574-       251           224           378.84           2.17       8.04
       250-       138           224           189.25           1.28       0.89
       136-        74           224           102.42           0.77       0.00
        74-        31           224            50.18           0.41       0.00
        31-       -15           224            16.33           0.13       0.00
       -15-       -35           224           -25.09          -0.21       0.00
       -35-       -76           224           -54.06          -0.43       0.00
       -76-      -341           230          -117.00          -0.77       0.00
------------------------------------------------------------------------------------
     40023-      -341          2246           909.04           1.37      19.72
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.36-      1.75           224          4103.83           2.59       39.29
      1.75-      1.38           224          1175.51           2.06       32.14
      1.38-      1.21           224          1082.15           1.76       26.79
      1.21-      1.09           224           963.18           1.45       19.64
      1.09-      1.02           224           686.29           1.56       27.23
      1.02-      0.96           224           379.64           1.15       14.73
      0.96-      0.91           224           238.53           0.93       13.84
      0.91-      0.87           224           217.92           0.94       13.84
      0.87-      0.83           224           119.78           0.57        4.91
      0.83-      0.80           230           144.06           0.72        5.22
------------------------------------------------------------------------------------
      9.36-      0.80          2246           909.04           1.37       19.72
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.36-      1.75           224          4103.83           2.59       39.29
      9.36-      1.38           448          2639.67           2.32       35.71
      9.36-      1.21           672          2120.50           2.14       32.74
      9.36-      1.09           896          1831.17           1.96       29.46
      9.36-      1.02          1120          1602.19           1.88       29.02
      9.36-      0.96          1344          1398.43           1.76       26.64
      9.36-      0.91          1568          1232.73           1.64       24.81
      9.36-      0.87          1792          1105.88           1.55       23.44
      9.36-      0.83          2016           996.31           1.44       21.38
      9.36-      0.80          2246           909.04           1.37       19.72
------------------------------------------------------------------------------------
      9.36-      0.80          2246           909.04           1.37       19.72
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:40023.168,used system gain:1.0)!

Without outlier rejection...
Rint      0.132; Rsigma      0.266:  data 2246  -> merged 1070
With outlier rejection (microED)...
Rint      0.126; Rsigma      0.266:  data 2243  -> merged 1070
Rejected total: 3, method 'ADD' 3, method 'SUB' 0

Completeness
direct cell (a, b, c) = (13.145, 7.981, 19.689), (alpha, beta, gamma) = (90.000, 106.170, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.801115, 9.364610


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

   range              data     theory  redun    '%'       total
  19.65 -    1.77      105      218     2.03    48.17      213
   1.77 -    1.39      108      218     2.10    49.54      227
   1.39 -    1.21      104      218     2.07    47.71      215
   1.21 -    1.10      108      218     2.12    49.54      229
   1.09 -    1.02      112      218     2.14    51.38      240
   1.02 -    0.96      115      218     2.09    52.75      240
   0.96 -    0.90      105      218     2.08    48.17      218
   0.90 -    0.86      113      218     2.11    51.83      238
   0.86 -    0.83       96      218     2.18    44.04      209
   0.83 -    0.80      105      223     2.06    47.09      216
 ---------------------------------------------------------------
  19.65 -    0.80     1071     2185     2.10    49.02     2245
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:56:34 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: 

  13.096407   8.025704  19.652334  89.5805 106.1612  90.1168 

    4431 Reflections read from file exp_7299_auto.hkl

     438 Reflections used for space-group determination (up to diffraction limit of 1.76A); mean (I/sigma) =    6.22


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


N (total) =           0    217    204    219    224    320    291    275    438


N (int>3sigma) =      0      0     49     49      0     49     56     58     90


Mean intensity =    0.0    0.0   25.2   23.5    0.0   16.1   21.2   22.5   20.6


Mean int/sigma =    0.0   -0.0    7.5    7.0   -0.0    4.8    6.1    6.4    6.2

Lattice type: I chosen          Volume:      1983.93

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       8.026   10.920   13.096   69.52   89.88   68.77 

Niggli form:     a.a =    64.412      b.b =   119.246      c.c =   171.516
                 b.c =    50.046      a.c =     0.214      a.b =    31.736 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [39]  err=   0.517    MONOCLINIC I-lattice R(int) = 0.064 [   226] Vol =   1983.9
Cell:   13.096   8.026  19.652   89.58  106.16   90.12    Volume:      1983.93
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.047 [   103] Vol =    992.0
Cell:    8.026  10.920  13.096   69.52   89.88   68.77    Volume:       991.97
Matrix: 0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000 -1.0000  0.0000  0.0000

Option [39] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    217    204    219    224    320    291    275    438


N (int>3sigma) =      0      0     49     49      0     49     56     58     90


Mean intensity =    0.0    0.0   25.2   23.5    0.0   16.1   21.2   22.5   20.6


Mean int/sigma =    0.0   -0.0    7.5    7.0   -0.0    4.8    6.1    6.4    6.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.854 [expected .968 centrosym and .736 non-centrosym]

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


 N         8    26     4
 N I>3s    8     0     0
 <I>   126.1  -0.1  -0.0
 <I/s>  35.5  -0.1  -0.0


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

           Ia (be=106)     9     A     N     ?     Y     Y     2374     341    0.098        9        13.096 8.026 19.652  89.58 106.16 90.12
           Cc (be=135)     9     A     N     ?     Y     Y     2374     341    0.098        9        26.477 8.026 13.096  90.12 134.53 89.63
           An (be=152)     9     A     N     ?     Y     Y     2374     341    0.098        9        19.652 8.026 26.477  89.63 151.63 90.42
         I2/a (be=106)    15     C     N     N     N     N    17248    2451    0.049       96        13.096 8.026 19.652  89.58 106.16 90.12
         C2/c (be=135)    15     C     N     N     N     N    17248    2451    0.049       96        26.477 8.026 13.096  90.12 134.53 89.63
         A2/n (be=152)    15     C     N     N     N     N    17248    2451    0.050      108        19.652 8.026 26.477  89.63 151.63 90.42

 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=28.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7299_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510  13.096407   8.025704  19.652334  89.5805 106.1612  90.1168
ZERR   28.00   0.002691   0.004993   0.006036   0.0355   0.0258   0.0357
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 28.00 28.00 28.00 28.00 28.00
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_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 13.1452 7.9810 19.6893 90.0000 106.1701 90.0000
gral flags: iistransformed=0; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 2246,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 207
Resolution range: ( 9.337 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     39407-     1597      235      235       107       2.2        7220.11       6.18    0.055    0.050    0.074
      1597-      541      241      240       107       2.2         941.14       3.72    0.248    0.221    0.341
       541-      208      218      217       107       2.0         341.33       2.01    0.359    0.337    0.498
       208-      115      223      222       107       2.1         149.63       0.96    0.614    0.576    0.913
       115-       64      220      220       107       2.1          87.57       0.62    0.658    0.599    1.018
        64-       32      229      229       107       2.1          48.81       0.36    0.866    0.753    1.790
        32-        6      225      225       107       2.1          20.17       0.16    0.940    0.825    3.793
         6-      -23      240      240       107       2.2          -6.99      -0.06    0.979    0.806    0.000
       -23-      -51      212      212       107       2.0         -35.07      -0.27    0.746    0.681    0.000
       -51-     -196      203      203       107       1.9         -85.07      -0.56    0.495    0.484    0.000
-----------------------------------------------------------------------------------------------------------------
     39407-     -196     2246     2243      1070       2.1         908.82       1.37    0.126    0.114    0.175
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.36- 1.77      211      211      104                2.0        4327.46      2.64     0.039    0.037    0.054    0.998
  1.77- 1.39      225      225      107                2.1        1121.35      2.08     0.121    0.108    0.173    0.980
  1.39- 1.21      214      213      103                2.1        1102.71      1.75     0.118    0.104    0.174    0.986
  1.21- 1.10      231      231      109                2.1         862.28      1.42     0.150    0.143    0.208    0.977
  1.10- 1.02      241      240      112                2.1         801.62      1.55     0.194    0.173    0.281    0.950
  1.02- 0.96      237      237      114                2.1         376.83      1.15     0.288    0.274    0.423    0.928
  0.96- 0.90      220      219      105                2.1         236.41      0.94     0.344    0.305    0.595    0.850
  0.90- 0.87      236      236      112                2.1         204.95      0.87     0.353    0.305    0.604    0.822
  0.87- 0.83      201      201       93                2.2         119.65      0.58     0.459    0.414    0.814    0.714
  0.83- 0.80      230      230      111                2.1         144.06      0.72     0.418    0.355    0.676    0.801
--------------------------------------------------------------------------------------------------------------------------
  9.36- 0.80     2246     2243     1070                2.1         908.82      1.37     0.126    0.114    0.175    0.991
 

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 
--------------------------------------------------------------------------------------------------------------------------
  9.36- 1.77      211      217      104    47.9        2.0        4327.46      3.85     0.039    0.037    0.054    0.998
  1.77- 1.39      225      217      107    49.3        2.1        1121.35      3.20     0.121    0.108    0.173    0.980
  1.39- 1.21      213      217      103    47.5        2.1        1102.71      2.75     0.118    0.104    0.174    0.986
  1.21- 1.10      231      217      109    50.2        2.1         862.28      2.09     0.150    0.143    0.208    0.977
  1.10- 1.02      240      217      112    51.6        2.1         801.62      2.55     0.194    0.173    0.281    0.950
  1.02- 0.96      237      217      114    52.5        2.1         376.83      1.67     0.288    0.274    0.423    0.928
  0.96- 0.90      219      217      105    48.4        2.1         236.41      1.55     0.344    0.305    0.595    0.850
  0.90- 0.87      236      217      112    51.6        2.1         204.95      1.43     0.353    0.305    0.604    0.822
  0.87- 0.83      201      217       93    42.9        2.2         119.65      0.87     0.459    0.414    0.814    0.714
  0.83- 0.80      230      225      111    49.3        2.1         144.06      1.19     0.418    0.355    0.676    0.801
--------------------------------------------------------------------------------------------------------------------------
  9.36- 0.80     2243     2178     1070    49.1        2.1         908.82      2.11     0.126    0.114    0.175    0.991
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7299/exp_7299_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2243 reflections on 210 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4504 reflections on 16 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3679 reflections on 16 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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
AC6 unit cell: 13.09641 8.02570 19.65233 89.58045 106.16120 90.11685
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_7299\struct\olex2_exp_7299_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\exp_7299_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 12:56:53 2024)
ID: 16048; threads 62; handles 1563; mem 753220.00 (6121748.00)kB; time: 3d 1h 0m 58s

MEMORY INFO: Memory PF:12467.0, Ph:7435.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:735.6,peak PF: 966.5, WS: 356.7, 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 12:56:54 2024)
ID: 16048; threads 62; handles 1564; mem 766876.00 (6120304.00)kB; time: 3d 1h 0m 58s

MEMORY INFO: Memory PF:12477.0, Ph:7443.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:748.1,peak PF: 966.5, WS: 368.7, 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 12:56:54 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.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_7299\exp_7299.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:56:54 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: 1134 peaks in the peak location table
1134 peak locations are merged to 249 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 249 unindexed peaks to the CrysAlis peak table (249 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:56:57 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...
129 peak differences on 178 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 1726743417!
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:   1 115(sub) 127(all), mC(39, 2)   19.64    8.01   13.10  90.11 106.24  89.77 pr:    989.42, r:    1978.85
UM TTTSOLUTION  2:   2 121(sub) 127(all), aP(31, 0)   10.36   10.62   15.34  88.74  82.18  62.70 pr:   1484.81, r:    1484.81
UM TTTSOLUTION  3:   3 116(sub) 127(all), aP(44, 0)   10.92   13.85   15.35 114.80  96.21 104.37 pr:   1980.92, r:    1980.92
UM TTTSOLUTION  4:   4 102(sub) 127(all), aP(31, 0)   10.92   15.35   15.55  75.29  79.59  83.76 pr:   2475.77, r:    2475.77
UM TTTSOLUTION  5:   5 118(sub) 119(all), mI(41, 2)    6.55    8.01   18.89  89.77  93.21  89.91 pr:    494.92, r:     989.84
Peak table: 129(sub) 129(all)
Best cell:   115 indexed, Niggli mC(39, 2):    19.64     8.01    13.10    90.11   106.24    89.77 prim:    989.42, red:    1978.85
UM TTTSOLUTION  1:   6 115(sub) 127(all), mC(39, 2)   19.64    8.01   13.10  90.11 106.24  89.77 pr:    989.42, r:    1978.85
UM TTTSOLUTION  2:   7 121(sub) 127(all), aP(31, 0)   10.36   10.62   15.34  88.74  82.18  62.70 pr:   1484.81, r:    1484.81
UM TTTSOLUTION  3:   8 116(sub) 127(all), aP(44, 0)   10.92   13.85   15.35 114.80  96.21 104.37 pr:   1980.92, r:    1980.92
UM TTTSOLUTION  4:   9 102(sub) 127(all), aP(31, 0)   10.92   15.35   15.55  75.29  79.59  83.76 pr:   2475.77, r:    2475.77
UM TTTSOLUTION  5:  10 118(sub) 119(all), mI(41, 2)    6.55    8.01   18.89  89.77  93.21  89.91 pr:    494.92, r:     989.84
Peak table: 129(sub) 129(all)
Best cell:   115 indexed, Niggli mC(39, 2):    19.64     8.01    13.10    90.11   106.24    89.77 prim:    989.42, red:    1978.85
UM TTTSOLUTION  1:  11 115(sub) 127(all), mC(39, 2)   19.64    8.01   13.10  90.11 106.24  89.77 pr:    989.42, r:    1978.85
UM TTTSOLUTION  2:  12 121(sub) 127(all), aP(31, 0)   10.36   10.62   15.34  88.74  82.18  62.70 pr:   1484.81, r:    1484.81
UM TTTSOLUTION  3:  13 116(sub) 127(all), aP(44, 0)   10.92   13.85   15.35 114.80  96.21 104.37 pr:   1980.92, r:    1980.92
UM TTTSOLUTION  4:  14 102(sub) 127(all), aP(31, 0)   10.92   15.35   15.55  75.29  79.59  83.76 pr:   2475.77, r:    2475.77
UM TTTSOLUTION  5:  15 118(sub) 119(all), mI(41, 2)    6.55    8.01   18.89  89.77  93.21  89.91 pr:    494.92, r:     989.84
Peak table: 129(sub) 129(all)
Best cell:   115 indexed, Niggli mC(39, 2):    19.64     8.01    13.10    90.11   106.24    89.77 prim:    989.42, red:    1978.85
UM TTTSOLUTION  1:  16 115(sub) 127(all), mC(39, 2)   19.64    8.01   13.10  90.11 106.24  89.77 pr:    989.42, r:    1978.85
UM TTTSOLUTION  2:  17 121(sub) 127(all), aP(31, 0)   10.36   10.62   15.34  88.74  82.18  62.70 pr:   1484.81, r:    1484.81
UM TTTSOLUTION  3:  18 116(sub) 127(all), aP(44, 0)   10.92   13.85   15.35 114.80  96.21 104.37 pr:   1980.92, r:    1980.92
UM TTTSOLUTION  4:  19 102(sub) 127(all), aP(31, 0)   10.92   15.35   15.55  75.29  79.59  83.76 pr:   2475.77, r:    2475.77
UM TTTSOLUTION  5:  20 118(sub) 119(all), mI(41, 2)    6.55    8.01   18.89  89.77  93.21  89.91 pr:    494.92, r:     989.84
Peak table: 129(sub) 129(all)
Best cell:   115 indexed, Niggli mC(39, 2):    19.64     8.01    13.10    90.11   106.24    89.77 prim:    989.42, red:    1978.85
Make subset: 0.00000
Make T-vectors: 0.00743
Make unit cell: 0.06565
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 127 obs out of 129 (total:129,skipped:0) (98.45%)
   UB - matrix:
      -0.002404   -0.002121   -0.001257   (  0.000000    0.000001    0.000000 )
       0.002352   -0.000343   -0.001178   (  0.000000    0.000002    0.000001 )
       0.000495   -0.001572    0.001008   (  0.000000    0.000002    0.000000 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.016(8) 10.592(8)  13.097(11)       
      104.98(7)  90.09(7)  111.99(8)   
      V = 990(1) 
UB fit with 127 obs out of 129 (total:129,skipped:0) (98.45%)
   UB - matrix:
      -0.002402   -0.002120   -0.001257   (  0.000004    0.000002    0.000001 )
       0.002352   -0.000343   -0.001178   (  0.000004    0.000002    0.000001 )
       0.000494   -0.001572    0.001008   (  0.000003    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.016(8) 10.592(8)  13.097(11)       
      104.98(7)  90.09(7)  111.99(8)   
      V = 990(1) 
UB fit with 127 obs out of 129 (total:129,skipped:0) (98.45%)
   UB - matrix:
      -0.002402   -0.002120   -0.001257   (  0.000004    0.000002    0.000001 )
       0.002352   -0.000343   -0.001178   (  0.000004    0.000002    0.000001 )
       0.000494   -0.001572    0.001008   (  0.000003    0.000002    0.000001 )
   M - matrix:
       0.000012    0.000004    0.000001   (  0.000000    0.000000    0.000000 )
       0.000004    0.000007    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
        8.016(8) 10.592(8)  13.097(11)       
      104.98(7)  90.09(7)  111.99(8)   
      V = 990(1) 
UM TTT INFO: Smaller volume found! Before: 989.97 after: 494.99
UB fit with 127 obs out of 129 (total:129,skipped:0) (98.45%)
   UB - matrix:
      -0.002514   -0.002402   -0.002120   (  0.000004    0.000002    0.000001 )
      -0.002357    0.002352   -0.000343   (  0.000004    0.000002    0.000001 )
       0.002015    0.000494   -0.001572   (  0.000003    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.549(6)   8.016(8) 10.592(8)       
      111.99(8)  104.98(7)  90.09(7)  
      V = 495.0(7) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1:  16 127(sub) 127(all), mI(41, 2)    6.55    8.02   18.89  89.78  93.21  89.91 pr:    494.99, r:     989.97
Primitive unit cell refinement
UB fit with 127 obs out of 129 (total:129,skipped:0) (98.45%)
   UB - matrix:
      -0.002514   -0.002402   -0.002120   (  0.000004    0.000002    0.000001 )
      -0.002357    0.002352   -0.000343   (  0.000004    0.000002    0.000001 )
       0.002015    0.000494   -0.001572   (  0.000003    0.000002    0.000001 )
   M - matrix:
       0.000016    0.000001    0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012    0.000004   (  0.000000    0.000000    0.000000 )
       0.000003    0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
        6.549(6)   8.016(8) 10.592(8)       
      111.99(8)  104.98(7)  90.09(7)  
      V = 495.0(7) 
   No constraint
   UB - matrix:
      -0.001454    0.001340    0.001059   (  0.000001    0.000003    0.000001 )
      -0.002185   -0.002525    0.000171   (  0.000001    0.000003    0.000001 )
       0.002801   -0.001281    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001454    0.001340    0.001059   (  0.000001    0.000003    0.000001 )
      -0.002185   -0.002525    0.000171   (  0.000001    0.000003    0.000001 )
       0.002801   -0.001281    0.000786   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 119 obs out of 129 (total:129,skipped:0) (92.25%)
    unit cell:
       6.549(4)  8.013(6) 18.904(12)       
      89.76(6)  93.24(5)  89.93(6)   
      V = 990(1) 
    unit cell:
       6.5603(16)  8.016(8) 18.867(13)       
      90.0        93.31(3)  90.0       
      V = 990(1) 
   No constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 248 obs out of 249 (total:249,skipped:0) (99.60%)
    unit cell:
       6.551(3)  8.032(5) 18.903(10)       
      89.66(4)  93.26(4)  89.98(4)   
      V = 992.9(9) 
    unit cell:
       6.5694(17)  8.015(8) 18.888(12)       
      90.0        93.31(3)  90.0       
      V = 993(1) 
   No constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 248 obs out of 249 (total:249,skipped:0) (99.60%)
    unit cell:
       6.551(3)  8.032(5) 18.903(10)       
      89.66(4)  93.26(4)  89.98(4)   
      V = 992.9(9) 
    unit cell:
       6.5694(17)  8.015(8) 18.888(12)       
      90.0        93.31(3)  90.0       
      V = 993(1) 
   No constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 248 obs out of 249 (total:249,skipped:0) (99.60%)
    unit cell:
       6.551(3)  8.032(5) 18.903(10)       
      89.66(4)  93.26(4)  89.98(4)   
      V = 992.9(9) 
    unit cell:
       6.5694(17)  8.015(8) 18.888(12)       
      90.0        93.31(3)  90.0       
      V = 993(1) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 12:56:57 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:56:57 2024)
*******************************************************************************************************

Bravais lattice type: I
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1134 peak locations are merged to 249 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 249 unindexed peaks to the CrysAlis peak table (249 with profile info)

   No constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 248 obs out of 249 (total:249,skipped:0) (99.60%)
    unit cell:
       6.551(3)  8.032(5) 18.903(10)       
      89.66(4)  93.26(4)  89.98(4)   
      V = 992.9(9) 
    unit cell:
       6.5694(17)  8.015(8) 18.888(12)       
      90.0        93.31(3)  90.0       
      V = 993(1) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 41 monoclinic I

	99.598 %(248/249)

       6.551(3)  8.032(5) 18.903(10)       
      89.66(4)  93.26(4)  89.98(4)   
      V = 992.9(9) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 12:56:57 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:56:59 2024)
ID: 16048; threads 61; handles 1563; mem 769720.00 (6113560.00)kB; time: 3d 1h 1m 3s

MEMORY INFO: Memory PF:12460.0, Ph:7427.0, V:5970.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:749.4,peak PF: 966.5, WS: 370.9, 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:12461.0, Ph:7427.0, V:5972.0;  
MEMORY INFO: Process info - Handles: 1564, Memory: PF:751.2,peak PF: 966.5, WS: 372.7, 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 12:56:59 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
      6.55052 (    0.00345 )     8.03188 (    0.00465 )    18.90307 (    0.00973 )
     89.65552 (    0.04427 )    93.25609 (    0.04236 )    89.97529 (    0.04483 )
  V =       992.92
Selected cell (from UM rr/UM ttt/UM f):
41     6.5505     8.0319    18.9031    89.6555    93.2561    89.9753         mI
Cross checking gral lattice...
Lattice type I selected
AC6 unit cell: 6.55052 8.03188 18.90307 89.65552 93.25609 89.97529
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion2.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini)
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DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:56:59 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.551(3)  8.032(5) 18.903(10)       
      89.66(4)  93.26(4)  89.98(4)   
      V = 992.9(9) 
    unit cell:
       6.5694(17)  8.015(8) 18.888(12)       
      90.0        93.31(3)  90.0       
      V = 993(1) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=287, end=336,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_287.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.rpb
PROFFITPEAK info: 1352 peaks in the peak location table
UB fit with 261 obs out of 274 (total:274,skipped:0) (95.26%)
   UB - matrix:
      -0.001457    0.001331    0.001057   (  0.000001    0.000002    0.000001 )
      -0.002182   -0.002525    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001275    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.550(4)  8.029(5) 18.911(10)       
      89.59(4)  93.25(4)  90.01(5)   
      V = 993.0(10) 
UB fit with 261 obs out of 274 (total:274,skipped:0) (95.26%)
   UB - matrix:
      -0.001457    0.001331    0.001057   (  0.000001    0.000002    0.000001 )
      -0.002182   -0.002525    0.000172   (  0.000001    0.000002    0.000001 )
       0.002801   -0.001275    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.550(4)  8.029(5) 18.911(10)       
      89.59(4)  93.25(4)  90.01(5)   
      V = 993.0(10) 
OTKP changes: 184 1 1 1 
OTKP changes: 184 1 1 1 
OTKP changes: 184 1 1 1 
OTKP changes: 184 1 1 1 
   No constraint
   UB - matrix:
      -0.001456    0.001331    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002182   -0.002525    0.000172   (  0.000001    0.000002    0.000001 )
       0.002802   -0.001273    0.000788   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001456    0.001331    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002182   -0.002525    0.000172   (  0.000001    0.000002    0.000001 )
       0.002802   -0.001273    0.000788   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 260 obs out of 274 (total:274,skipped:0) (94.89%)
    unit cell:
       6.550(3)  8.030(5) 18.907(8)       
      89.60(4)  93.28(4)  90.04(4)  
      V = 992.8(9) 
    unit cell:
       6.5714(15)  8.008(7) 18.897(10)       
      90.0        93.29(3)  90.0       
      V = 993(1) 
UB fit with 260 obs out of 274 (total:274,skipped:0) (94.89%)
   UB - matrix:
      -0.001456    0.001331    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002182   -0.002525    0.000172   (  0.000001    0.000002    0.000001 )
       0.002802   -0.001273    0.000788   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.550(3)  8.030(5) 18.907(8)       
      89.60(4)  93.28(4)  90.04(4)  
      V = 992.8(9) 
OTKP changes: 183 1 1 1 
OTKP changes: 183 1 1 1 
OTKP changes: 183 1 1 1 
OTKP changes: 183 1 1 1 
   No constraint
   UB - matrix:
      -0.001456    0.001331    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002182   -0.002525    0.000172   (  0.000001    0.000002    0.000001 )
       0.002802   -0.001273    0.000788   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001456    0.001331    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002182   -0.002525    0.000172   (  0.000001    0.000002    0.000001 )
       0.002802   -0.001273    0.000788   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 260 obs out of 274 (total:274,skipped:0) (94.89%)
    unit cell:
       6.550(3)  8.030(5) 18.907(8)       
      89.60(4)  93.28(4)  90.04(4)  
      V = 992.8(9) 
    unit cell:
       6.5714(15)  8.008(7) 18.898(10)       
      90.0        93.29(3)  90.0       
      V = 993(1) 
274 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Run 1 Omega scan: (-63.000 - 21.000,336 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: 2103 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 260 obs out of 274 (total:274,skipped:0) (94.89%)
    unit cell:
       6.550(3)  8.030(5) 18.907(8)       
      89.60(4)  93.28(4)  90.04(4)  
      V = 992.8(9) 
    unit cell:
       6.5714(15)  8.008(7) 18.898(10)       
      90.0        93.29(3)  90.0       
      V = 993(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 260 obs out of 274 (total:274,skipped:0) (94.89%)
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=336, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=287, end=336,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_287.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.rpb
54 of 401 peaks identified as outliers and rejected
347 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
347 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
347 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.41- 2.76  |        35    |    0.037 ( 0.010)   |    0.037 ( 0.011)   |    1.089 ( 0.291)   |
  2.76- 2.15  |        35    |    0.037 ( 0.005)   |    0.038 ( 0.012)   |    0.904 ( 0.280)   |
  2.15- 1.86  |        35    |    0.037 ( 0.004)   |    0.037 ( 0.006)   |    0.909 ( 0.219)   |
  1.86- 1.60  |        35    |    0.037 ( 0.006)   |    0.035 ( 0.006)   |    0.948 ( 0.339)   |
  1.59- 1.42  |        35    |    0.036 ( 0.005)   |    0.037 ( 0.006)   |    0.873 ( 0.296)   |
  1.41- 1.26  |        35    |    0.037 ( 0.007)   |    0.035 ( 0.004)   |    0.748 ( 0.301)   |
  1.25- 1.12  |        35    |    0.040 ( 0.013)   |    0.038 ( 0.009)   |    0.795 ( 0.291)   |
  1.12- 1.01  |        35    |    0.037 ( 0.005)   |    0.034 ( 0.004)   |    0.781 ( 0.284)   |
  1.01- 0.90  |        35    |    0.043 ( 0.013)   |    0.034 ( 0.010)   |    0.738 ( 0.300)   |
  0.90- 0.80  |        32    |    0.042 ( 0.013)   |    0.038 ( 0.014)   |    0.728 ( 0.384)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.41- 0.80  |       347    |    0.038 ( 0.009)   |    0.036 ( 0.009)   |    0.852 ( 0.320)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
UB fit with 345 obs out of 347 (total:347,skipped:0) (99.42%)
   UB - matrix:
      -0.001458    0.001334    0.001057   (  0.000001    0.000001    0.000000 )
      -0.002179   -0.002521    0.000174   (  0.000001    0.000002    0.000000 )
       0.002804   -0.001274    0.000788   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(2)  8.036(3) 18.910(5)       
      89.56(3)  93.27(2)  89.91(3)  
      V = 993.6(6) 
OTKP changes: 345 1 1 1 
OTKP changes: 345 1 1 1 
OTKP changes: 345 1 1 1 
OTKP changes: 345 1 1 1 
   No constraint
   UB - matrix:
      -0.001458    0.001334    0.001057   (  0.000001    0.000001    0.000000 )
      -0.002179   -0.002520    0.000174   (  0.000001    0.000001    0.000000 )
       0.002804   -0.001274    0.000788   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001458    0.001334    0.001057   (  0.000001    0.000001    0.000000 )
      -0.002179   -0.002520    0.000174   (  0.000001    0.000001    0.000000 )
       0.002804   -0.001274    0.000788   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 345 obs out of 347 (total:347,skipped:0) (99.42%)
    unit cell:
       6.549(2)  8.039(3) 18.910(5)       
      89.55(3)  93.27(2)  89.90(3)  
      V = 994.0(6) 
    unit cell:
       6.5727(14)  8.006(6) 18.920(8)       
      90.0        93.21(3)  90.0      
      V = 994.0(9) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 21.000,336 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: 2108 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 345 obs out of 347 (total:347,skipped:0) (99.42%)
    unit cell:
       6.549(2)  8.039(3) 18.910(5)       
      89.55(3)  93.27(2)  89.90(3)  
      V = 994.0(6) 
    unit cell:
       6.5727(14)  8.006(6) 18.920(8)       
      90.0        93.21(3)  90.0      
      V = 994.0(9) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 345 obs out of 347 (total:347,skipped:0) (99.42%)
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=336, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=287, end=336,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_287.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.rpb
51 of 404 peaks identified as outliers and rejected
353 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
353 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
353 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.46- 2.76  |        35    |    0.038 ( 0.009)   |    0.037 ( 0.010)   |    1.097 ( 0.293)   |
  2.73- 2.15  |        35    |    0.038 ( 0.006)   |    0.038 ( 0.012)   |    0.867 ( 0.270)   |
  2.14- 1.86  |        35    |    0.037 ( 0.005)   |    0.036 ( 0.004)   |    0.941 ( 0.221)   |
  1.86- 1.60  |        35    |    0.037 ( 0.006)   |    0.036 ( 0.007)   |    0.886 ( 0.302)   |
  1.59- 1.42  |        35    |    0.036 ( 0.004)   |    0.036 ( 0.005)   |    0.875 ( 0.273)   |
  1.41- 1.27  |        35    |    0.037 ( 0.007)   |    0.035 ( 0.004)   |    0.769 ( 0.312)   |
  1.26- 1.13  |        35    |    0.039 ( 0.010)   |    0.037 ( 0.009)   |    0.765 ( 0.280)   |
  1.13- 1.01  |        35    |    0.038 ( 0.007)   |    0.037 ( 0.012)   |    0.792 ( 0.302)   |
  1.01- 0.91  |        35    |    0.042 ( 0.014)   |    0.033 ( 0.008)   |    0.757 ( 0.293)   |
  0.91- 0.80  |        38    |    0.041 ( 0.014)   |    0.039 ( 0.017)   |    0.665 ( 0.336)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.46- 0.80  |       353    |    0.038 ( 0.009)   |    0.037 ( 0.010)   |    0.840 ( 0.312)   |

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  |        35    |    0.038 ( 0.009)   |    0.037 ( 0.010)   |    1.097 ( 0.293)   |
  0.5- 0.7  |        35    |    0.038 ( 0.006)   |    0.038 ( 0.012)   |    0.867 ( 0.270)   |
  0.7- 0.8  |        35    |    0.037 ( 0.005)   |    0.036 ( 0.004)   |    0.933 ( 0.222)   |
  0.8- 0.9  |        35    |    0.037 ( 0.005)   |    0.037 ( 0.007)   |    0.900 ( 0.300)   |
  0.9- 1.0  |        35    |    0.037 ( 0.005)   |    0.036 ( 0.006)   |    0.853 ( 0.292)   |
  1.0- 1.1  |        35    |    0.037 ( 0.007)   |    0.035 ( 0.004)   |    0.786 ( 0.302)   |
  1.1- 1.3  |        35    |    0.039 ( 0.011)   |    0.036 ( 0.006)   |    0.768 ( 0.280)   |
  1.3- 1.4  |        35    |    0.039 ( 0.007)   |    0.038 ( 0.014)   |    0.802 ( 0.283)   |
  1.4- 1.6  |        35    |    0.041 ( 0.014)   |    0.033 ( 0.008)   |    0.744 ( 0.309)   |
  1.6- 1.8  |        38    |    0.041 ( 0.014)   |    0.039 ( 0.017)   |    0.665 ( 0.336)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       353    |    0.038 ( 0.009)   |    0.037 ( 0.010)   |    0.840 ( 0.312)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0724 b=0.92
 e2 dimension: a=-0.0037 b=1.00
 e3 dimension: a=-0.3132 b=1.32

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       131 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      8685 lp-corr:        64
Maximum peak integral for reflections I/sig<=  10000 - raw:     16053 lp-corr:        65
PROFFITPEAK - Finished at Thu Sep 19 12:57:03 2024
PROFFITMAIN - Started at Thu Sep 19 12:57:03 2024
OTKP changes: 350 1 1 1 
OTKP changes: 350 1 1 1 
OTKP changes: 350 1 1 1 
OTKP changes: 350 1 1 1 
   No constraint
   UB - matrix:
      -0.001459    0.001336    0.001057   (  0.000001    0.000001    0.000000 )
      -0.002179   -0.002519    0.000174   (  0.000001    0.000002    0.000001 )
       0.002805   -0.001273    0.000789   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001459    0.001336    0.001057   (  0.000001    0.000001    0.000000 )
      -0.002179   -0.002519    0.000174   (  0.000001    0.000002    0.000001 )
       0.002805   -0.001273    0.000789   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 353 obs out of 353 (total:353,skipped:0) (100.00%)
    unit cell:
       6.548(2)  8.037(3) 18.903(6)       
      89.60(3)  93.27(3)  89.88(3)  
      V = 993.2(6) 
    unit cell:
       6.5717(15)  8.000(7) 18.922(9)       
      90.0        93.25(3)  90.0      
      V = 993.2(10) 

*** 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: (-63.000 - 21.000,336 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: 2179 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 353 obs out of 353 (total:353,skipped:0) (100.00%)
    unit cell:
       6.548(2)  8.037(3) 18.903(6)       
      89.60(3)  93.27(3)  89.88(3)  
      V = 993.2(6) 
    unit cell:
       6.5717(15)  8.000(7) 18.922(9)       
      90.0        93.25(3)  90.0      
      V = 993.2(10) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 353 obs out of 353 (total:353,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003840   -0.000008    0.000076   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003123   -0.000010   (  0.000001    0.000002    0.000001 )
      -0.000000    0.000000    0.001328   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003840   -0.000008    0.000076   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003123   -0.000010   (  0.000001    0.000002    0.000001 )
      -0.000000    0.000000    0.001328   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 353 obs out of 353 (total:353,skipped:0) (100.00%)
    unit cell:
       6.5480(12)  8.037(4) 18.904(5)       
      89.59(3)    93.27(2)  89.88(3)  
      V = 993.2(6) 
    unit cell:
       6.5719(15)  7.999(7) 18.922(9)       
      90.0        93.25(3)  90.0      
      V = 993.2(10) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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=336, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=336, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=287, end=336,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_287.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_287.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 26 reflections under beam stop or inside a detector rejection region
 33 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003840   -0.000008    0.000076   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003123   -0.000010   (  0.000001    0.000002    0.000001 )
      -0.000000    0.000000    0.001328   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003840   -0.000008    0.000076   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003123   -0.000010   (  0.000001    0.000002    0.000001 )
      -0.000000    0.000000    0.001328   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 353 obs out of 353 (total:353,skipped:0) (100.00%)
    unit cell:
       6.5480(12)  8.037(4) 18.904(5)       
      89.59(3)    93.27(2)  89.88(3)  
      V = 993.2(6) 
    unit cell:
       6.5719(15)  7.999(7) 18.922(9)       
      90.0        93.25(3)  90.0      
      V = 993.2(10) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Discarded reflections of currently worked up meta piece:
 26 reflections under beam stop or inside a detector rejection region
 33 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.rrpprof
1834 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:57:06 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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: (-63.000 - 21.000,336 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
22 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-112.0000 max=18527.0000
PROFFIT INFO: signal sum lp corr: min=-0.4010 max=67.4637
PROFFIT INFO: background sum: min=3.0000 max=1507.0000
PROFFIT INFO: background sum sig2: min=44.0000 max=2372.0000
PROFFIT INFO: num of signal pixels: min=46 max=319
PROFFIT INFO: Inet: min=-230.6181 max=67463.7266
PROFFIT INFO: sig(Inet): min=6.5821 max=728.2274
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=127.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      336     681     922    1084    1195    1470    1625    1747    1799    1812    1812
Percent     18.5    37.6    50.9    59.8    65.9    81.1    89.7    96.4    99.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1834    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         1834    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     67464-      3868           181         12457.87          33.09     100.00
      3808-      1471           181          2212.44          11.40     100.00
      1468-       735           181          1071.77           6.15     100.00
       732-       413           181           554.85           3.93      82.87
       412-       226           181           308.46           2.53      16.57
       226-       118           181           171.32           1.59       1.66
       118-        55           181            83.58           0.86       0.00
        55-        18           181            34.27           0.38       0.00
        18-       -43           181           -18.01          -0.23       0.00
       -43-      -231           183           -78.21          -0.98       0.00
------------------------------------------------------------------------------------
     67464-      -231          1812          1677.89           5.86      40.07
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           181          8903.49          25.31       83.43
      1.71-      1.39           181          2194.50           9.17       63.54
      1.39-      1.21           181          1646.12           6.07       52.49
      1.21-      1.09           181          1541.93           5.40       45.86
      1.09-      1.02           181           958.53           3.87       43.09
      1.02-      0.96           181           558.45           2.79       34.25
      0.96-      0.91           181           320.44           1.91       25.97
      0.91-      0.87           181           326.22           2.08       27.07
      0.87-      0.83           181           158.37           0.91       11.05
      0.83-      0.80           183           187.38           1.18       14.21
------------------------------------------------------------------------------------
      7.37-      0.80          1812          1677.89           5.86       40.07
 
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_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:57:06 2024
Sorting 1812 observations
160 unique observations with >     7.00 F2/sig(F2)
1812 observations in 1 runs
Run #  start #  end #  total #
    1       1     333     333
Total number of frames 333
Maximum number of 160 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1812 observations in 1 runs
Run #  start #  end #  total #
    1       0     111     112
Total number of frames 112
401 observations >     7.00 F2/sig(F2)
401 observations in 1 runs
Run #  start #  end #  total #
    1       0     110     111
Total number of frames 111
Frame #106 of 111 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: 2.3 (Out of 401 removed 50 = 351, unique = 152)
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)
 
351 observations in 1 runs
Run #  start #  end #  total #
    1       0     110     111
Total number of frames 111
Frame #2 of 111 skipped from refinement
Frame #95 of 111 skipped from refinement
Frame #106 of 111 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
152 unique data precomputed (should be 152)
152 unique data with 351 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 351 removed 0 = 351, unique = 152)
152 unique data precomputed (should be 152)
152 unique data with 351 observations
RMS deviation of equivalent data = 0.10366
Rint = 0.07591
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.07591,  wR=   0.12170
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.07357,  wR=   0.11390,  Acormin=0.741,  Acormax=0.983, Acor_av=0.917
 F test:    Probability=0.602, F=     1.038
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.07043,  wR=   0.10391,  Acormin=0.723,  Acormax=1.059, Acor_av=0.926
 F test:    Probability=0.776, F=     1.115
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.06965,  wR=   0.10388,  Acormin=0.594,  Acormax=1.309, Acor_av=0.926
 F test:    Probability=0.752, F=     1.104
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.06680,  wR=   0.09586,  Acormin=0.611,  Acormax=1.285, Acor_av=0.933
 F test:    Probability=0.873, F=     1.181
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.06327,  wR=   0.08219,  Acormin=0.422,  Acormax=1.414, Acor_av=0.943
 F test:    Probability=0.945, F=     1.266
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003

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

Combined refinement in use
Rint:    0.14181
There are 108 active scales (one needs to be fixed)
Refinement control: frame scale #12 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 112 pars with 6328 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.10366
Using Levenberg-Marquardt:    0.00010
New wR=   0.09456
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.07591 with corrections    0.06869
Rint for all data:        0.14181 with corrections    0.13738
0 observations identified as outliers and rejected
Cycle 2
wR=   0.09456
Using Levenberg-Marquardt:    0.00001
New wR=   0.09432
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.07591 with corrections    0.06819
Rint for all data:        0.14181 with corrections    0.13683
0 observations identified as outliers and rejected
Cycle 3
wR=   0.09432
Using Levenberg-Marquardt:    0.00000
New wR=   0.09441
Using Levenberg-Marquardt:    0.00001
New wR=   0.09441
Using Levenberg-Marquardt:    0.00010
New wR=   0.09441
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.07591 with corrections    0.06839
Rint for all data:        0.14181 with corrections    0.13687
Final wR=   0.09441
Final frame scales: Min=  0.9546 Max=  1.1786
Final absorption correction factors: Amin=  0.8122 Amax=  1.1339
PROFFIT INFO: Inet (after scale3 abspack): min=-233.7619 max=74407.1406
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=6.8758 max=754.5165

******************************************************************************
*                 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_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/334
1812 reflections read from tmp file
91 reflections are rejected (29 as outliers, 62 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    678     15     80

Initial Chi^2=   3.42896
Cycle 1, Chi^2=   0.94676
Current error model SIG(F2)^2 =   3.86*(I_RAW + I_BACK)+(0.11377*<F2>)^2
Cycle 2, Chi^2=   1.00019
Current error model SIG(F2)^2 =   3.86*(I_RAW + I_BACK)+(0.08088*<F2>)^2
Cycle 3, Chi^2=   1.00099
Current error model SIG(F2)^2 =   3.97*(I_RAW + I_BACK)+(0.06715*<F2>)^2
Cycle 4, Chi^2=   1.00062
Current error model SIG(F2)^2 =   4.02*(I_RAW + I_BACK)+(0.06071*<F2>)^2
Cycle 5, Chi^2=   1.00035
Current error model SIG(F2)^2 =   4.05*(I_RAW + I_BACK)+(0.05753*<F2>)^2
Cycle 6, Chi^2=   1.00019
Current error model SIG(F2)^2 =   4.06*(I_RAW + I_BACK)+(0.05592*<F2>)^2
Cycle 7, Chi^2=   1.00010
Current error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05509*<F2>)^2
Cycle 8, Chi^2=   1.00005
Current error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05466*<F2>)^2
Cycle 9, Chi^2=   1.00003
Current error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05443*<F2>)^2
Final Chi^2=   1.00003
Final error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05443*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     74407-      3825           181         12458.30          11.06     100.00
      3765-      1430           181          2193.49           5.32      99.45
      1422-       732           181          1049.58           3.00      43.09
       732-       407           181           549.37           1.93       4.97
       407-       225           181           305.72           1.26       2.76
       223-       119           181           169.69           0.77       0.00
       119-        55           181            83.90           0.43       0.00
        55-        19           181            34.46           0.18       0.00
        19-       -44           181           -18.34          -0.09       0.00
       -44-      -234           183           -78.71          -0.34       0.00
------------------------------------------------------------------------------------
     74407-      -234          1812          1672.81           2.35      25.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           181          9040.50           8.09       76.24
      1.71-      1.39           181          2197.98           3.89       45.86
      1.39-      1.21           181          1612.73           2.76       35.91
      1.21-      1.09           181          1482.73           2.47       28.73
      1.09-      1.02           181           905.03           1.84       23.76
      1.02-      0.96           181           547.16           1.36       16.02
      0.96-      0.91           181           311.36           0.96       11.05
      0.91-      0.87           181           314.60           1.03        8.84
      0.87-      0.83           181           153.51           0.49        1.66
      0.83-      0.80           183           179.01           0.62        2.19
------------------------------------------------------------------------------------
      7.37-      0.80          1812          1672.81           2.35       25.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           181          9040.50           8.09       76.24
      7.37-      1.39           362          5619.24           5.99       61.05
      7.37-      1.21           543          4283.74           4.91       52.67
      7.37-      1.09           724          3583.49           4.30       46.69
      7.37-      1.02           905          3047.80           3.81       42.10
      7.37-      0.96          1086          2631.02           3.40       37.75
      7.37-      0.91          1267          2299.64           3.05       33.94
      7.37-      0.87          1448          2051.51           2.80       30.80
      7.37-      0.83          1629          1840.62           2.54       27.56
      7.37-      0.80          1812          1672.81           2.35       25.00
------------------------------------------------------------------------------------
      7.37-      0.80          1812          1672.81           2.35       25.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:74407.141,used system gain:1.0)!

Without outlier rejection...
Rint      0.138; Rsigma      0.202:  data 1812  -> merged 841
With outlier rejection (microED)...
Rint      0.136; Rsigma      0.202:  data 1808  -> merged 841
Rejected total: 4, method 'ADD' 4, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.572, 7.999, 18.922), (alpha, beta, gamma) = (90.000, 93.247, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800050, 7.366308


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

   range              data     theory  redun    '%'       total
  18.90 -    1.79       80      109     2.11    73.39      169
   1.77 -    1.40       86      109     2.16    78.90      186
   1.40 -    1.22       84      109     2.17    77.06      182
   1.21 -    1.10       85      109     2.09    77.98      178
   1.09 -    1.02       88      109     2.30    80.73      202
   1.02 -    0.95       86      109     2.02    78.90      174
   0.95 -    0.91       84      109     2.20    77.06      185
   0.90 -    0.86       88      109     2.22    80.73      195
   0.86 -    0.83       78      109     2.06    71.56      161
   0.83 -    0.80       83      115     2.14    72.17      178
 ---------------------------------------------------------------
  18.90 -    0.80      842     1096     2.15    76.82     1810
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:57:06 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: 

   6.547972   8.036628  18.904466  89.5902  93.2673  89.8754 

    1808 Reflections read from file exp_7299_auto.hkl

     843 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =   10.31


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


N (total) =           0    429    421    428      0    639    564    558    843


N (int>3sigma) =      0    217    260    229      0    353    334    331    491


Mean intensity =    0.0   31.1   35.5   27.7    0.0   31.4   27.6   33.0   31.9


Mean int/sigma =    0.0    9.5   11.5    9.1    0.0   10.0    9.8   10.6   10.3

Lattice type: I chosen          Volume:       993.18

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

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:       6.548    8.037   10.587  111.87  104.92   90.12 

Niggli form:     a.a =    42.876      b.b =    64.587      c.c =   112.082
                 b.c =   -31.693      a.c =   -17.853      a.b =    -0.114 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.611    MONOCLINIC I-lattice R(int) = 0.116 [   451] Vol =    993.2
Cell:    6.548   8.037  18.904   89.59   93.27   89.88    Volume:       993.18
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) = 0.110 [   413] Vol =    496.6
Cell:    6.548   8.037  10.587  111.87  104.92   90.12    Volume:       496.59
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    429    421    428      0    639    564    558    843


N (int>3sigma) =      0    217    260    229      0    353    334    331    491


Mean intensity =    0.0   31.1   35.5   27.7    0.0   31.4   27.6   33.0   31.9


Mean int/sigma =    0.0    9.5   11.5    9.1    0.0   10.0    9.8   10.6   10.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.190 [expected .968 centrosym and .736 non-centrosym]

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


 N        40    45    20
 N I>3s   21     0    15
 <I>    66.2   0.7 108.3
 <I/s>  18.5   0.6  25.1


  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    0.107       72        6.548 8.037 18.904  89.59 93.27 89.88
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.107       72        20.356 8.037 6.548  89.88 112.00 89.66
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.107       72        18.904 8.037 20.356  89.66 161.27 90.41
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.115      429        6.548 8.037 18.904  89.59 93.27 89.88
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.115      429        20.356 8.037 6.548  89.88 112.00 89.66
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.116      451        18.904 8.037 20.356  89.66 161.27 90.41

 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_7299_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.547972   8.036628  18.904466  89.5902  93.2673  89.8754
ZERR   14.00   0.001195   0.004119   0.005286   0.0307   0.0219   0.0291
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_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5719 7.9995 18.9223 90.0000 93.2466 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 1812,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 332
Resolution range: ( 7.375 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     72242-     3645      187      187        85       2.2       12095.42      10.83    0.071    0.067    0.099
      3645-     1246      204      200        84       2.4        1971.81       4.82    0.171    0.152    0.248
      1246-      639      194      194        84       2.3         875.73       2.57    0.361    0.331    0.523
       639-      371      179      179        84       2.1         489.58       1.69    0.444    0.416    0.633
       371-      224      174      174        84       2.1         291.35       1.14    0.548    0.526    0.794
       224-      135      185      185        84       2.2         171.43       0.71    0.643    0.571    0.937
       135-       77      182      182        84       2.2         104.02       0.45    0.720    0.643    1.142
        77-       28      168      168        84       2.0          50.69       0.24    0.778    0.730    1.498
        28-      -11      182      182        84       2.2           9.83       0.06    0.970    0.873    7.272
       -11-     -142      157      157        84       1.9         -47.53      -0.21    0.614    0.609    0.000
-----------------------------------------------------------------------------------------------------------------
     72242-     -142     1812     1808       841       2.1        1669.20       2.33    0.136    0.127    0.191
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      169      169       80                2.1        9635.08      8.52     0.066    0.064    0.093    0.981
  1.77- 1.39      187      186       86                2.2        2141.02      3.82     0.152    0.141    0.223    0.909
  1.39- 1.21      182      182       84                2.2        1592.12      2.74     0.179    0.165    0.277    0.937
  1.21- 1.09      181      178       85                2.1        1277.34      2.24     0.215    0.201    0.310    0.944
  1.09- 1.02      202      202       88                2.3        1038.06      1.92     0.197    0.175    0.278    0.934
  1.02- 0.95      174      174       86                2.0         548.13      1.35     0.308    0.296    0.441    0.873
  0.95- 0.90      185      185       84                2.2         295.20      0.93     0.390    0.345    0.622    0.752
  0.90- 0.86      195      195       88                2.2         291.84      0.94     0.347    0.286    0.521    0.785
  0.86- 0.83      161      161       78                2.1         158.15      0.52     0.456    0.431    0.788    0.673
  0.83- 0.80      176      176       82                2.1         182.85      0.63     0.426    0.372    0.636    0.769
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     1812     1808      841                2.1        1669.20      2.33     0.136    0.127    0.191    0.978
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      169      109       80    73.4        2.1        9635.08     12.65     0.066    0.064    0.093    0.981
  1.77- 1.39      186      109       86    78.9        2.2        2141.02      6.05     0.152    0.141    0.223    0.909
  1.39- 1.21      182      109       84    77.1        2.2        1592.12      4.51     0.179    0.165    0.277    0.937
  1.21- 1.09      178      109       85    78.0        2.1        1277.34      3.54     0.215    0.201    0.310    0.944
  1.09- 1.02      202      109       88    80.7        2.3        1038.06      3.15     0.197    0.175    0.278    0.934
  1.02- 0.95      174      109       86    78.9        2.0         548.13      2.04     0.308    0.296    0.441    0.873
  0.95- 0.90      185      109       84    77.1        2.2         295.20      1.56     0.390    0.345    0.622    0.752
  0.90- 0.86      195      109       88    80.7        2.2         291.84      1.62     0.347    0.286    0.521    0.785
  0.86- 0.83      161      109       78    71.6        2.1         158.15      0.80     0.456    0.431    0.788    0.673
  0.83- 0.80      176      113       82    72.6        2.1         182.85      1.03     0.426    0.372    0.636    0.769
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     1808     1094      841    76.9        2.1        1669.20      3.66     0.136    0.127    0.191    0.978
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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:
      -0.001459    0.001336    0.001057   (  0.000001    0.000001    0.000000 )
      -0.002178   -0.002520    0.000174   (  0.000001    0.000002    0.000001 )
       0.002805   -0.001273    0.000789   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001459    0.001336    0.001057   (  0.000001    0.000001    0.000000 )
      -0.002178   -0.002520    0.000174   (  0.000001    0.000002    0.000001 )
       0.002805   -0.001273    0.000789   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5480(12)  8.037(4) 18.904(5)       
      89.59(3)    93.27(2)  89.88(3)  
      V = 993.2(6) 
    unit cell:
       6.5719(15)  7.999(7) 18.922(9)       
      90.0        93.25(3)  90.0      
      V = 993.2(10) 
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: (-63.000 - 21.000,336 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
22 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-112.0000 max=18527.0000
PROFFIT INFO: signal sum lp corr: min=-0.4010 max=67.4637
PROFFIT INFO: background sum: min=3.0000 max=1507.0000
PROFFIT INFO: background sum sig2: min=44.0000 max=2372.0000
PROFFIT INFO: num of signal pixels: min=46 max=319
PROFFIT INFO: Inet: min=-230.6181 max=67463.7266
PROFFIT INFO: sig(Inet): min=6.5821 max=728.2274
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=127.35
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      672    1362    1844    2168    2390    2940    3250    3494    3598    3624    3624
Percent     18.5    37.6    50.9    59.8    65.9    81.1    89.7    96.4    99.3   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         1834    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         1834    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     67464-      3868           181         12457.87          33.09     100.00
      3808-      1471           181          2212.44          11.40     100.00
      1468-       735           181          1071.77           6.15     100.00
       732-       413           181           554.85           3.93      82.87
       412-       226           181           308.46           2.53      16.57
       226-       118           181           171.32           1.59       1.66
       118-        55           181            83.58           0.86       0.00
        55-        18           181            34.27           0.38       0.00
        18-       -43           181           -18.01          -0.23       0.00
       -43-      -231           183           -78.21          -0.98       0.00
------------------------------------------------------------------------------------
     67464-      -231          1812          1677.89           5.86      40.07
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           181          8903.49          25.31       83.43
      1.71-      1.39           181          2194.50           9.17       63.54
      1.39-      1.21           181          1646.12           6.07       52.49
      1.21-      1.09           181          1541.93           5.40       45.86
      1.09-      1.02           181           958.53           3.87       43.09
      1.02-      0.96           181           558.45           2.79       34.25
      0.96-      0.91           181           320.44           1.91       25.97
      0.91-      0.87           181           326.22           2.08       27.07
      0.87-      0.83           181           158.37           0.91       11.05
      0.83-      0.80           183           187.38           1.18       14.21
------------------------------------------------------------------------------------
      7.37-      0.80          1812          1677.89           5.86       40.07
 
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_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:57:07 2024
Sorting 1812 observations
160 unique observations with >     7.00 F2/sig(F2)
1812 observations in 1 runs
Run #  start #  end #  total #
    1       1     333     333
Total number of frames 333
Maximum number of 160 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
1812 observations in 1 runs
Run #  start #  end #  total #
    1       0     111     112
Total number of frames 112
401 observations >     7.00 F2/sig(F2)
401 observations in 1 runs
Run #  start #  end #  total #
    1       0     110     111
Total number of frames 111
Frame #106 of 111 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: 2.3 (Out of 401 removed 50 = 351, unique = 152)
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)
 
351 observations in 1 runs
Run #  start #  end #  total #
    1       0     110     111
Total number of frames 111
Frame #2 of 111 skipped from refinement
Frame #95 of 111 skipped from refinement
Frame #106 of 111 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
152 unique data precomputed (should be 152)
152 unique data with 351 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.3 (Out of 351 removed 0 = 351, unique = 152)
152 unique data precomputed (should be 152)
152 unique data with 351 observations
RMS deviation of equivalent data = 0.10366
Rint = 0.07591
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.07591,  wR=   0.12170
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.07357,  wR=   0.11390,  Acormin=0.741,  Acormax=0.983, Acor_av=0.917
 F test:    Probability=0.602, F=     1.038
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.07043,  wR=   0.10391,  Acormin=0.723,  Acormax=1.059, Acor_av=0.926
 F test:    Probability=0.776, F=     1.115
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.06965,  wR=   0.10388,  Acormin=0.594,  Acormax=1.309, Acor_av=0.926
 F test:    Probability=0.752, F=     1.104
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.06680,  wR=   0.09586,  Acormin=0.611,  Acormax=1.285, Acor_av=0.933
 F test:    Probability=0.873, F=     1.181
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.06327,  wR=   0.08219,  Acormin=0.422,  Acormax=1.414, Acor_av=0.943
 F test:    Probability=0.945, F=     1.266
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003

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

Combined refinement in use
Rint:    0.14181
There are 108 active scales (one needs to be fixed)
Refinement control: frame scale #12 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 112 pars with 6328 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.10366
Using Levenberg-Marquardt:    0.00010
New wR=   0.09456
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.07591 with corrections    0.06869
Rint for all data:        0.14181 with corrections    0.13738
0 observations identified as outliers and rejected
Cycle 2
wR=   0.09456
Using Levenberg-Marquardt:    0.00001
New wR=   0.09432
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.07591 with corrections    0.06819
Rint for all data:        0.14181 with corrections    0.13683
0 observations identified as outliers and rejected
Cycle 3
wR=   0.09432
Using Levenberg-Marquardt:    0.00000
New wR=   0.09441
Using Levenberg-Marquardt:    0.00001
New wR=   0.09441
Using Levenberg-Marquardt:    0.00010
New wR=   0.09441
There are 4 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.07591 with corrections    0.06839
Rint for all data:        0.14181 with corrections    0.13687
Final wR=   0.09441
Final frame scales: Min=  0.9546 Max=  1.1786
Final absorption correction factors: Amin=  0.8122 Amax=  1.1339
PROFFIT INFO: Inet (after scale3 abspack): min=-233.7619 max=74407.1406
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=6.8758 max=754.5165

******************************************************************************
*                 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_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/334
1812 reflections read from tmp file
91 reflections are rejected (29 as outliers, 62 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    678     15     80

Initial Chi^2=   3.42896
Cycle 1, Chi^2=   0.94676
Current error model SIG(F2)^2 =   3.86*(I_RAW + I_BACK)+(0.11377*<F2>)^2
Cycle 2, Chi^2=   1.00019
Current error model SIG(F2)^2 =   3.86*(I_RAW + I_BACK)+(0.08088*<F2>)^2
Cycle 3, Chi^2=   1.00099
Current error model SIG(F2)^2 =   3.97*(I_RAW + I_BACK)+(0.06715*<F2>)^2
Cycle 4, Chi^2=   1.00062
Current error model SIG(F2)^2 =   4.02*(I_RAW + I_BACK)+(0.06071*<F2>)^2
Cycle 5, Chi^2=   1.00035
Current error model SIG(F2)^2 =   4.05*(I_RAW + I_BACK)+(0.05753*<F2>)^2
Cycle 6, Chi^2=   1.00019
Current error model SIG(F2)^2 =   4.06*(I_RAW + I_BACK)+(0.05592*<F2>)^2
Cycle 7, Chi^2=   1.00010
Current error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05509*<F2>)^2
Cycle 8, Chi^2=   1.00005
Current error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05466*<F2>)^2
Cycle 9, Chi^2=   1.00003
Current error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05443*<F2>)^2
Final Chi^2=   1.00003
Final error model SIG(F2)^2 =   4.07*(I_RAW + I_BACK)+(0.05443*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     74407-      3825           181         12458.30          11.06     100.00
      3765-      1430           181          2193.49           5.32      99.45
      1422-       732           181          1049.58           3.00      43.09
       732-       407           181           549.37           1.93       4.97
       407-       225           181           305.72           1.26       2.76
       223-       119           181           169.69           0.77       0.00
       119-        55           181            83.90           0.43       0.00
        55-        19           181            34.46           0.18       0.00
        19-       -44           181           -18.34          -0.09       0.00
       -44-      -234           183           -78.71          -0.34       0.00
------------------------------------------------------------------------------------
     74407-      -234          1812          1672.81           2.35      25.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           181          9040.50           8.09       76.24
      1.71-      1.39           181          2197.98           3.89       45.86
      1.39-      1.21           181          1612.73           2.76       35.91
      1.21-      1.09           181          1482.73           2.47       28.73
      1.09-      1.02           181           905.03           1.84       23.76
      1.02-      0.96           181           547.16           1.36       16.02
      0.96-      0.91           181           311.36           0.96       11.05
      0.91-      0.87           181           314.60           1.03        8.84
      0.87-      0.83           181           153.51           0.49        1.66
      0.83-      0.80           183           179.01           0.62        2.19
------------------------------------------------------------------------------------
      7.37-      0.80          1812          1672.81           2.35       25.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.72           181          9040.50           8.09       76.24
      7.37-      1.39           362          5619.24           5.99       61.05
      7.37-      1.21           543          4283.74           4.91       52.67
      7.37-      1.09           724          3583.49           4.30       46.69
      7.37-      1.02           905          3047.80           3.81       42.10
      7.37-      0.96          1086          2631.02           3.40       37.75
      7.37-      0.91          1267          2299.64           3.05       33.94
      7.37-      0.87          1448          2051.51           2.80       30.80
      7.37-      0.83          1629          1840.62           2.54       27.56
      7.37-      0.80          1812          1672.81           2.35       25.00
------------------------------------------------------------------------------------
      7.37-      0.80          1812          1672.81           2.35       25.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:74407.141,used system gain:1.0)!

Without outlier rejection...
Rint      0.138; Rsigma      0.202:  data 1812  -> merged 841
With outlier rejection (microED)...
Rint      0.136; Rsigma      0.202:  data 1808  -> merged 841
Rejected total: 4, method 'ADD' 4, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.572, 7.999, 18.922), (alpha, beta, gamma) = (90.000, 93.247, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800050, 7.366308


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

   range              data     theory  redun    '%'       total
  18.90 -    1.79       80      109     2.11    73.39      169
   1.77 -    1.40       86      109     2.16    78.90      186
   1.40 -    1.22       84      109     2.17    77.06      182
   1.21 -    1.10       85      109     2.09    77.98      178
   1.09 -    1.02       88      109     2.30    80.73      202
   1.02 -    0.95       86      109     2.02    78.90      174
   0.95 -    0.91       84      109     2.20    77.06      185
   0.90 -    0.86       88      109     2.22    80.73      195
   0.86 -    0.83       78      109     2.06    71.56      161
   0.83 -    0.80       83      115     2.14    72.17      178
 ---------------------------------------------------------------
  18.90 -    0.80      842     1096     2.15    76.82     1810
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:57:06 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: 

   6.547972   8.036628  18.904466  89.5902  93.2673  89.8754 

    1808 Reflections read from file exp_7299_auto.hkl

     843 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =   10.31


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


N (total) =           0    429    421    428      0    639    564    558    843


N (int>3sigma) =      0    217    260    229      0    353    334    331    491


Mean intensity =    0.0   31.1   35.5   27.7    0.0   31.4   27.6   33.0   31.9


Mean int/sigma =    0.0    9.5   11.5    9.1    0.0   10.0    9.8   10.6   10.3

Lattice type: I chosen          Volume:       993.18

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

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:       6.548    8.037   10.587  111.87  104.92   90.12 

Niggli form:     a.a =    42.876      b.b =    64.587      c.c =   112.082
                 b.c =   -31.693      a.c =   -17.853      a.b =    -0.114 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.611    MONOCLINIC I-lattice R(int) = 0.116 [   451] Vol =    993.2
Cell:    6.548   8.037  18.904   89.59   93.27   89.88    Volume:       993.18
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) = 0.110 [   413] Vol =    496.6
Cell:    6.548   8.037  10.587  111.87  104.92   90.12    Volume:       496.59
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    429    421    428      0    639    564    558    843


N (int>3sigma) =      0    217    260    229      0    353    334    331    491


Mean intensity =    0.0   31.1   35.5   27.7    0.0   31.4   27.6   33.0   31.9


Mean int/sigma =    0.0    9.5   11.5    9.1    0.0   10.0    9.8   10.6   10.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.190 [expected .968 centrosym and .736 non-centrosym]

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


 N        40    45    20
 N I>3s   21     0    15
 <I>    66.2   0.7 108.3
 <I/s>  18.5   0.6  25.1


  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    0.107       72        6.548 8.037 18.904  89.59 93.27 89.88
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.107       72        20.356 8.037 6.548  89.88 112.00 89.66
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.107       72        18.904 8.037 20.356  89.66 161.27 90.41
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.115      429        6.548 8.037 18.904  89.59 93.27 89.88
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.115      429        20.356 8.037 6.548  89.88 112.00 89.66
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.116      451        18.904 8.037 20.356  89.66 161.27 90.41

 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_7299_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.547972   8.036628  18.904466  89.5902  93.2673  89.8754
ZERR   14.00   0.001195   0.004119   0.005286   0.0307   0.0219   0.0291
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_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5719 7.9995 18.9223 90.0000 93.2466 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 1812,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 332
Resolution range: ( 7.375 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

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

symmetry 3  -X,  -Y,  -Z

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

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

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

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

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

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     72242-     3645      187      187        85       2.2       12095.42      10.83    0.071    0.067    0.099
      3645-     1246      204      200        84       2.4        1971.81       4.82    0.171    0.152    0.248
      1246-      639      194      194        84       2.3         875.73       2.57    0.361    0.331    0.523
       639-      371      179      179        84       2.1         489.58       1.69    0.444    0.416    0.633
       371-      224      174      174        84       2.1         291.35       1.14    0.548    0.526    0.794
       224-      135      185      185        84       2.2         171.43       0.71    0.643    0.571    0.937
       135-       77      182      182        84       2.2         104.02       0.45    0.720    0.643    1.142
        77-       28      168      168        84       2.0          50.69       0.24    0.778    0.730    1.498
        28-      -11      182      182        84       2.2           9.83       0.06    0.970    0.873    7.272
       -11-     -142      157      157        84       1.9         -47.53      -0.21    0.614    0.609    0.000
-----------------------------------------------------------------------------------------------------------------
     72242-     -142     1812     1808       841       2.1        1669.20       2.33    0.136    0.127    0.191
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      169      169       80                2.1        9635.08      8.52     0.066    0.064    0.093    0.981
  1.77- 1.39      187      186       86                2.2        2141.02      3.82     0.152    0.141    0.223    0.909
  1.39- 1.21      182      182       84                2.2        1592.12      2.74     0.179    0.165    0.277    0.937
  1.21- 1.09      181      178       85                2.1        1277.34      2.24     0.215    0.201    0.310    0.944
  1.09- 1.02      202      202       88                2.3        1038.06      1.92     0.197    0.175    0.278    0.934
  1.02- 0.95      174      174       86                2.0         548.13      1.35     0.308    0.296    0.441    0.873
  0.95- 0.90      185      185       84                2.2         295.20      0.93     0.390    0.345    0.622    0.752
  0.90- 0.86      195      195       88                2.2         291.84      0.94     0.347    0.286    0.521    0.785
  0.86- 0.83      161      161       78                2.1         158.15      0.52     0.456    0.431    0.788    0.673
  0.83- 0.80      176      176       82                2.1         182.85      0.63     0.426    0.372    0.636    0.769
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     1812     1808      841                2.1        1669.20      2.33     0.136    0.127    0.191    0.978
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.77      169      109       80    73.4        2.1        9635.08     12.65     0.066    0.064    0.093    0.981
  1.77- 1.39      186      109       86    78.9        2.2        2141.02      6.05     0.152    0.141    0.223    0.909
  1.39- 1.21      182      109       84    77.1        2.2        1592.12      4.51     0.179    0.165    0.277    0.937
  1.21- 1.09      178      109       85    78.0        2.1        1277.34      3.54     0.215    0.201    0.310    0.944
  1.09- 1.02      202      109       88    80.7        2.3        1038.06      3.15     0.197    0.175    0.278    0.934
  1.02- 0.95      174      109       86    78.9        2.0         548.13      2.04     0.308    0.296    0.441    0.873
  0.95- 0.90      185      109       84    77.1        2.2         295.20      1.56     0.390    0.345    0.622    0.752
  0.90- 0.86      195      109       88    80.7        2.2         291.84      1.62     0.347    0.286    0.521    0.785
  0.86- 0.83      161      109       78    71.6        2.1         158.15      0.80     0.456    0.431    0.788    0.673
  0.83- 0.80      176      113       82    72.6        2.1         182.85      1.03     0.426    0.372    0.636    0.769
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     1808     1094      841    76.9        2.1        1669.20      3.66     0.136    0.127    0.191    0.978
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7299/exp_7299_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 1808 reflections on 336 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3711 reflections on 27 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3077 reflections on 27 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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_7299\struct\olex2_exp_7299_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\temp\*.*)
AC6 unit cell: 6.54797 8.03663 18.90447 89.59016 93.26727 89.87542
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_7299\struct\olex2_exp_7299_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\exp_7299_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"

Process information (Thu Sep 19 12:57:34 2024)
ID: 16048; threads 61; handles 1563; mem 752512.00 (6116696.00)kB; time: 3d 1h 1m 38s

MEMORY INFO: Memory PF:12463.0, Ph:7420.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:734.9,peak PF: 966.5, WS: 355.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
CRYSALIS auto analyse procedure 2005-2021 (version 1.0.2)

AUTO INFO: Started at Thu Sep 19 12:57:34 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.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_7299\exp_7299.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 12:57:34 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1527 peaks in the peak location table
1527 peak locations are merged to 362 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 362 unindexed peaks to the CrysAlis peak table (362 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 12:57:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
188 peak differences on 252 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 1726743458!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 168(sub) 178(all), mI(41, 2)    6.55    8.03   18.89  89.76  93.44  90.20 pr:    495.47, r:     990.94
UM TTTSOLUTION  2:   2 152(sub) 180(all), mC(39, 2)   19.61    8.03   13.09  89.74 105.95  89.86 pr:    990.75, r:    1981.50
UM TTTSOLUTION  3:   3 161(sub) 174(all), aP(31, 0)   10.34   18.43   19.67  70.71  80.11  81.51 pr:   3469.91, r:    3469.91
UM TTTSOLUTION  4:   4 146(sub) 169(all), mC(25, 2)   19.61   24.07   13.10  89.73 105.94  89.77 pr:   2972.18, r:    5944.36
UM TTTSOLUTION  5:   5 148(sub) 169(all), aP(31, 0)   10.95   17.33   21.97  76.70  85.34  77.76 pr:   3962.22, r:    3962.22
UM TTTSOLUTION  6:   6 136(sub) 169(all), aP(44, 0)   14.57   16.04   22.43  90.47  99.48 105.71 pr:   4970.18, r:    4970.18
UM TTTSOLUTION  7:   7 152(sub) 165(all), mI(25, 2)    6.55   24.08   18.87  89.74  93.45  90.28 pr:   1484.77, r:    2969.54
Peak table: 188(sub) 188(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.55     8.03    18.89    89.76    93.44    90.20 prim:    495.47, red:     990.94
UM TTTSOLUTION  1:   8 168(sub) 178(all), mI(41, 2)    6.55    8.03   18.89  89.76  93.44  90.20 pr:    495.47, r:     990.94
UM TTTSOLUTION  2:   9 148(sub) 180(all), aP(44, 0)   10.62   14.58   15.38 117.72  90.86 106.98 pr:   1983.50, r:    1983.50
UM TTTSOLUTION  3:  10 170(sub) 180(all), mC(39, 2)   19.60    8.02   13.10  89.73 106.03  89.83 pr:    990.00, r:    1980.00
UM TTTSOLUTION  4:  11 155(sub) 178(all), aP(44, 0)   10.39   13.79   18.42 102.57  98.47 101.34 pr:   2475.79, r:    2475.79
UM TTTSOLUTION  5:  12 161(sub) 174(all), aP(31, 0)   10.34   18.43   19.67  70.71  80.11  81.51 pr:   3469.91, r:    3469.91
UM TTTSOLUTION  6:  13 146(sub) 169(all), mC(25, 2)   19.61   24.07   13.10  89.73 105.94  89.77 pr:   2972.18, r:    5944.36
UM TTTSOLUTION  7:  14 148(sub) 169(all), aP(31, 0)   10.95   17.33   21.97  76.70  85.34  77.76 pr:   3962.22, r:    3962.22
Peak table: 188(sub) 188(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.55     8.03    18.89    89.76    93.44    90.20 prim:    495.47, red:     990.94
UM TTTSOLUTION  1:  15 168(sub) 178(all), mI(41, 2)    6.55    8.03   18.89  89.76  93.44  90.20 pr:    495.47, r:     990.94
UM TTTSOLUTION  2:  16 148(sub) 180(all), aP(44, 0)   10.62   14.58   15.38 117.72  90.86 106.98 pr:   1983.50, r:    1983.50
UM TTTSOLUTION  3:  17 170(sub) 180(all), mC(39, 2)   19.60    8.02   13.10  89.73 106.03  89.83 pr:    990.00, r:    1980.00
UM TTTSOLUTION  4:  18 155(sub) 178(all), aP(44, 0)   10.39   13.79   18.42 102.57  98.47 101.34 pr:   2475.79, r:    2475.79
UM TTTSOLUTION  5:  19 162(sub) 176(all), mC(39, 2)   19.60    8.03   19.64  89.71 105.95  89.85 pr:   1486.14, r:    2972.27
UM TTTSOLUTION  6:  20 161(sub) 174(all), aP(31, 0)   10.34   18.43   19.67  70.71  80.11  81.51 pr:   3469.91, r:    3469.91
UM TTTSOLUTION  7:  21 146(sub) 169(all), mC(25, 2)   19.61   24.07   13.10  89.73 105.94  89.77 pr:   2972.18, r:    5944.36
Peak table: 188(sub) 188(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.55     8.03    18.89    89.76    93.44    90.20 prim:    495.47, red:     990.94
UM TTTSOLUTION  1:  22 168(sub) 178(all), mI(41, 2)    6.55    8.03   18.89  89.76  93.44  90.20 pr:    495.47, r:     990.94
UM TTTSOLUTION  2:  23 167(sub) 180(all), aP(44, 0)   10.92   13.09   15.55  99.79 100.39 110.52 pr:   1980.96, r:    1980.96
UM TTTSOLUTION  3:  24 170(sub) 180(all), mC(39, 2)   19.60    8.02   13.10  89.73 106.03  89.83 pr:    990.00, r:    1980.00
UM TTTSOLUTION  4:  25 162(sub) 176(all), mC(39, 2)   19.60    8.03   19.64  89.71 105.95  89.85 pr:   1486.14, r:    2972.27
UM TTTSOLUTION  5:  26 161(sub) 174(all), aP(31, 0)   10.34   18.43   19.67  70.71  80.11  81.51 pr:   3469.91, r:    3469.91
UM TTTSOLUTION  6:  27 146(sub) 169(all), mC(25, 2)   19.61   24.07   13.10  89.73 105.94  89.77 pr:   2972.18, r:    5944.36
UM TTTSOLUTION  7:  28 159(sub) 168(all), aP(31, 0)   13.80   15.55   24.91  83.46  76.97  72.31 pr:   4954.55, r:    4954.55
Peak table: 188(sub) 188(all)
Best cell:   168 indexed, Niggli mI(41, 2):     6.55     8.03    18.89    89.76    93.44    90.20 prim:    495.47, red:     990.94
Make subset: 0.00000
Make T-vectors: 0.01264
Make unit cell: 0.06394
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 184 obs out of 188 (total:188,skipped:0) (97.87%)
   UB - matrix:
       0.002514    0.002394   -0.002113   (  0.000001    0.000001    0.000000 )
       0.002355   -0.002359   -0.000341   (  0.000001    0.000002    0.000001 )
      -0.002012   -0.000470   -0.001583   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(4)  8.032(5) 10.583(7)       
      67.84(6)  75.12(6)  89.74(5)  
      V = 495.3(5) 
UB fit with 184 obs out of 188 (total:188,skipped:0) (97.87%)
   UB - matrix:
       0.002515    0.002393   -0.002113   (  0.000002    0.000003    0.000002 )
       0.002355   -0.002359   -0.000341   (  0.000001    0.000002    0.000001 )
      -0.002011   -0.000463   -0.001586   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(4)  8.032(5) 10.583(7)       
      67.84(6)  75.12(6)  89.74(5)  
      V = 495.3(5) 
UB fit with 184 obs out of 188 (total:188,skipped:0) (97.87%)
   UB - matrix:
       0.002515    0.002393   -0.002113   (  0.000002    0.000003    0.000002 )
       0.002355   -0.002359   -0.000341   (  0.000001    0.000002    0.000001 )
      -0.002011   -0.000463   -0.001586   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(4)  8.032(5) 10.583(7)       
      67.84(6)  75.12(6)  89.74(5)  
      V = 495.3(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 184 obs out of 188 (total:188,skipped:0) (97.87%)
   UB - matrix:
       0.002515    0.002393   -0.002113   (  0.000002    0.000003    0.000002 )
       0.002355   -0.002359   -0.000341   (  0.000001    0.000002    0.000001 )
      -0.002011   -0.000463   -0.001586   (  0.000001    0.000003    0.000001 )
   M - matrix:
       0.000016    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000004   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000004    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.545(4)  8.032(5) 10.583(7)       
      67.84(6)  75.12(6)  89.74(5)  
      V = 495.3(5) 
   No constraint
   UB - matrix:
      -0.001458    0.001337    0.001056   (  0.000001    0.000002    0.000001 )
      -0.002184   -0.002530    0.000171   (  0.000001    0.000002    0.000001 )
       0.002804   -0.001256    0.000794   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001458    0.001337    0.001056   (  0.000001    0.000002    0.000001 )
      -0.002184   -0.002530    0.000171   (  0.000001    0.000002    0.000001 )
       0.002804   -0.001256    0.000794   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 178 obs out of 188 (total:188,skipped:0) (94.68%)
    unit cell:
       6.546(3)  8.033(4) 18.878(10)       
      89.76(4)  93.50(4)  90.27(4)   
      V = 990.8(9) 
    unit cell:
       6.5590(15)  8.027(6) 18.851(11)       
      90.0        93.30(3)  90.0       
      V = 990.8(9) 
   No constraint
   UB - matrix:
      -0.001461    0.001334    0.001056   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001461    0.001334    0.001056   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 356 obs out of 362 (total:362,skipped:0) (98.34%)
    unit cell:
       6.549(3)  8.043(3) 18.888(8)       
      89.71(3)  93.44(3)  90.23(3)  
      V = 993.0(7) 
    unit cell:
       6.5634(17)  8.022(5) 18.892(9)       
      90.0        93.24(3)  90.0      
      V = 993.0(8) 
   No constraint
   UB - matrix:
      -0.001461    0.001334    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001461    0.001334    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 356 obs out of 362 (total:362,skipped:0) (98.34%)
    unit cell:
       6.549(3)  8.043(3) 18.892(8)       
      89.70(3)  93.43(3)  90.23(3)  
      V = 993.3(7) 
    unit cell:
       6.5631(16)  8.020(5) 18.901(9)       
      90.0        93.21(3)  90.0      
      V = 993.3(8) 
   No constraint
   UB - matrix:
      -0.001461    0.001334    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001461    0.001334    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 356 obs out of 362 (total:362,skipped:0) (98.34%)
    unit cell:
       6.549(3)  8.043(3) 18.892(8)       
      89.70(3)  93.43(3)  90.23(3)  
      V = 993.3(7) 
    unit cell:
       6.5631(16)  8.020(5) 18.901(9)       
      90.0        93.21(3)  90.0      
      V = 993.3(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 12:57:38 2024)
*******************************************************************************************************

Bravais lattice type: I
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1527 peak locations are merged to 362 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 362 unindexed peaks to the CrysAlis peak table (362 with profile info)

   No constraint
   UB - matrix:
      -0.001461    0.001334    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001461    0.001334    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002527    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 356 obs out of 362 (total:362,skipped:0) (98.34%)
    unit cell:
       6.549(3)  8.043(3) 18.892(8)       
      89.70(3)  93.43(3)  90.23(3)  
      V = 993.3(7) 
    unit cell:
       6.5631(16)  8.020(5) 18.901(9)       
      90.0        93.21(3)  90.0      
      V = 993.3(8) 
AUTO INFO: Finished at Thu Sep 19 12:57:38 2024
UB fit with 355 obs out of 362 (total:362,skipped:0) (98.07%)
   UB - matrix:
      -0.001461    0.001333    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002181   -0.002526    0.000171   (  0.000001    0.000001    0.000000 )
       0.002802   -0.001256    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(3)  8.044(3) 18.892(8)       
      89.68(3)  93.43(3)  90.22(3)  
      V = 993.4(7) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 12:57:39 2024)
ID: 16048; threads 61; handles 1563; mem 755448.00 (6116696.00)kB; time: 3d 1h 1m 43s

MEMORY INFO: Memory PF:12471.0, Ph:7441.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:737.7,peak PF: 966.5, WS: 358.3, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:176.4 (#34)
MEMORY INFO: Tracker: RED 179.2 (#15)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
MEMORY INFO: Memory PF:12473.0, Ph:7441.0, V:5975.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:739.5,peak PF: 966.5, WS: 360.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 12:57:39 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000001    0.000000 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
      6.55052 (    0.00256 )     8.03188 (    0.00315 )    18.90307 (    0.00772 )
     89.65552 (    0.03259 )    93.25609 (    0.03249 )    89.97529 (    0.03183 )
  V =       992.92
Selected cell (from UM rr/UM ttt/UM f):
41     6.5505     8.0319    18.9031    89.6555    93.2561    89.9753         mI
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 6.55052 8.03188 18.90307 89.65552 93.25609 89.97529
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

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

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:57:39 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000001    0.000002    0.000001 )
      -0.002183   -0.002522    0.000172   (  0.000001    0.000001    0.000000 )
       0.002801   -0.001276    0.000787   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.551(3)  8.032(3) 18.903(8)       
      89.66(3)  93.26(3)  89.98(3)  
      V = 992.9(7) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=446, end=495,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_446.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_446.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_446.rpb
PROFFITPEAK info: 1675 peaks in the peak location table
UB fit with 358 obs out of 384 (total:384,skipped:0) (93.23%)
   UB - matrix:
      -0.001461    0.001332    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002180   -0.002528    0.000172   (  0.000001    0.000002    0.000001 )
       0.002803   -0.001257    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(3)  8.041(3) 18.894(8)       
      89.63(3)  93.43(3)  90.22(3)  
      V = 993.0(7) 
UB fit with 358 obs out of 384 (total:384,skipped:0) (93.23%)
   UB - matrix:
      -0.001461    0.001332    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002180   -0.002528    0.000172   (  0.000001    0.000002    0.000001 )
       0.002803   -0.001257    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(3)  8.041(3) 18.894(8)       
      89.63(3)  93.43(3)  90.22(3)  
      V = 993.0(7) 
OTKP changes: 249 1 1 1 
OTKP changes: 249 1 1 1 
OTKP changes: 249 1 1 1 
OTKP changes: 249 1 1 1 
   No constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002180   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002180   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000001    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 363 obs out of 384 (total:384,skipped:0) (94.53%)
    unit cell:
       6.549(2)  8.036(3) 18.891(7)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
    unit cell:
       6.5619(13)  8.014(4) 18.899(7)       
      90.0        93.20(2)  90.0      
      V = 992.3(6) 
UB fit with 363 obs out of 384 (total:384,skipped:0) (94.53%)
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002180   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000001    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:
       6.549(2)  8.036(3) 18.891(7)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
OTKP changes: 249 1 1 1 
OTKP changes: 249 1 1 1 
OTKP changes: 249 1 1 1 
OTKP changes: 248 1 1 1 
   No constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002180   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002180   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000001    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 361 obs out of 384 (total:384,skipped:0) (94.01%)
    unit cell:
       6.549(2)  8.036(3) 18.891(7)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
    unit cell:
       6.5619(13)  8.014(4) 18.899(7)       
      90.0        93.20(2)  90.0      
      V = 992.3(6) 
384 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Run 1 Omega scan: (-63.000 - 60.750,495 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: 5957 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 361 obs out of 384 (total:384,skipped:0) (94.01%)
    unit cell:
       6.549(2)  8.036(3) 18.891(7)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
    unit cell:
       6.5619(13)  8.014(4) 18.899(7)       
      90.0        93.20(2)  90.0      
      V = 992.3(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 361 obs out of 384 (total:384,skipped:0) (94.01%)
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=495, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=446, end=495,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_446.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_446.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_446.rpb
84 of 570 peaks identified as outliers and rejected
486 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
486 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
486 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.41- 2.96  |        49    |    0.039 ( 0.009)   |    0.038 ( 0.009)   |    1.084 ( 0.318)   |
  2.79- 2.18  |        49    |    0.037 ( 0.005)   |    0.039 ( 0.011)   |    0.961 ( 0.265)   |
  2.18- 1.91  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.008)   |    0.867 ( 0.245)   |
  1.91- 1.64  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.007)   |    0.875 ( 0.300)   |
  1.64- 1.46  |        49    |    0.037 ( 0.007)   |    0.036 ( 0.006)   |    0.853 ( 0.318)   |
  1.46- 1.29  |        49    |    0.039 ( 0.008)   |    0.037 ( 0.005)   |    0.778 ( 0.306)   |
  1.29- 1.17  |        49    |    0.040 ( 0.012)   |    0.035 ( 0.006)   |    0.729 ( 0.304)   |
  1.17- 1.03  |        49    |    0.039 ( 0.006)   |    0.036 ( 0.008)   |    0.727 ( 0.280)   |
  1.03- 0.91  |        49    |    0.042 ( 0.013)   |    0.034 ( 0.010)   |    0.680 ( 0.302)   |
  0.91- 0.80  |        45    |    0.041 ( 0.017)   |    0.036 ( 0.015)   |    0.702 ( 0.346)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.41- 0.80  |       486    |    0.039 ( 0.010)   |    0.037 ( 0.009)   |    0.827 ( 0.323)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
UB fit with 476 obs out of 486 (total:486,skipped:0) (97.94%)
   UB - matrix:
      -0.001463    0.001335    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002177   -0.002528    0.000172   (  0.000001    0.000001    0.000000 )
       0.002803   -0.001253    0.000794   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5499(18)  8.042(2) 18.896(6)       
      89.68(2)    93.45(2)  90.20(2)  
      V = 993.5(5) 
OTKP changes: 478 1 1 1 
OTKP changes: 478 1 1 1 
OTKP changes: 478 1 1 1 
OTKP changes: 480 1 1 1 
   No constraint
   UB - matrix:
      -0.001463    0.001336    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002177   -0.002528    0.000172   (  0.000001    0.000001    0.000000 )
       0.002803   -0.001252    0.000794   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001463    0.001336    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002177   -0.002528    0.000172   (  0.000001    0.000001    0.000000 )
       0.002803   -0.001252    0.000794   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 479 obs out of 486 (total:486,skipped:0) (98.56%)
    unit cell:
       6.5501(18)  8.041(2) 18.893(6)       
      89.72(2)    93.45(2)  90.20(2)  
      V = 993.3(5) 
    unit cell:
       6.5637(13)  8.020(4) 18.899(6)       
      90.0        93.20(2)  90.0      
      V = 993.3(6) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 60.750,495 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: 5964 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 479 obs out of 486 (total:486,skipped:0) (98.56%)
    unit cell:
       6.5501(18)  8.041(2) 18.893(6)       
      89.72(2)    93.45(2)  90.20(2)  
      V = 993.3(5) 
    unit cell:
       6.5637(13)  8.020(4) 18.899(6)       
      90.0        93.20(2)  90.0      
      V = 993.3(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 479 obs out of 486 (total:486,skipped:0) (98.56%)
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=495, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=495, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=446, end=495,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_446.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_446.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_446.rpb
84 of 577 peaks identified as outliers and rejected
493 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
493 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
493 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.38- 2.79  |        49    |    0.039 ( 0.009)   |    0.038 ( 0.009)   |    1.062 ( 0.308)   |
  2.78- 2.18  |        49    |    0.037 ( 0.004)   |    0.037 ( 0.004)   |    0.906 ( 0.220)   |
  2.17- 1.91  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.008)   |    0.888 ( 0.256)   |
  1.90- 1.63  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.006)   |    0.859 ( 0.292)   |
  1.63- 1.46  |        49    |    0.037 ( 0.006)   |    0.036 ( 0.006)   |    0.832 ( 0.302)   |
  1.45- 1.29  |        49    |    0.039 ( 0.008)   |    0.036 ( 0.005)   |    0.755 ( 0.242)   |
  1.29- 1.17  |        49    |    0.040 ( 0.012)   |    0.037 ( 0.008)   |    0.733 ( 0.337)   |
  1.17- 1.03  |        49    |    0.040 ( 0.007)   |    0.038 ( 0.013)   |    0.738 ( 0.295)   |
  1.03- 0.91  |        49    |    0.044 ( 0.015)   |    0.038 ( 0.012)   |    0.745 ( 0.303)   |
  0.91- 0.80  |        52    |    0.040 ( 0.017)   |    0.036 ( 0.014)   |    0.680 ( 0.358)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.38- 0.80  |       493    |    0.039 ( 0.010)   |    0.037 ( 0.009)   |    0.819 ( 0.314)   |

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  |        49    |    0.039 ( 0.009)   |    0.038 ( 0.009)   |    1.062 ( 0.308)   |
  0.5- 0.7  |        49    |    0.037 ( 0.004)   |    0.037 ( 0.004)   |    0.904 ( 0.220)   |
  0.7- 0.8  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.008)   |    0.869 ( 0.239)   |
  0.8- 0.9  |        49    |    0.037 ( 0.006)   |    0.037 ( 0.007)   |    0.878 ( 0.306)   |
  0.9- 1.0  |        49    |    0.037 ( 0.006)   |    0.036 ( 0.006)   |    0.829 ( 0.302)   |
  1.0- 1.1  |        49    |    0.039 ( 0.008)   |    0.036 ( 0.005)   |    0.759 ( 0.244)   |
  1.1- 1.2  |        49    |    0.040 ( 0.012)   |    0.036 ( 0.008)   |    0.732 ( 0.337)   |
  1.2- 1.4  |        49    |    0.040 ( 0.007)   |    0.038 ( 0.013)   |    0.738 ( 0.295)   |
  1.4- 1.6  |        49    |    0.045 ( 0.014)   |    0.037 ( 0.012)   |    0.741 ( 0.302)   |
  1.6- 1.8  |        52    |    0.040 ( 0.017)   |    0.037 ( 0.014)   |    0.684 ( 0.359)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       493    |    0.039 ( 0.010)   |    0.037 ( 0.009)   |    0.819 ( 0.314)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0995 b=0.90
 e2 dimension: a=-0.0038 b=1.00
 e3 dimension: a=-0.3091 b=1.31

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       132 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:      8685 lp-corr:        64
Maximum peak integral for reflections I/sig<=  10000 - raw:     16053 lp-corr:        65
PROFFITPEAK - Finished at Thu Sep 19 12:57:44 2024
PROFFITMAIN - Started at Thu Sep 19 12:57:44 2024
OTKP changes: 470 1 1 1 
   No constraint
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000000    0.000001    0.000000 )
      -0.002200   -0.002519    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001280    0.000797   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000000    0.000001    0.000000 )
      -0.002200   -0.002519    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001280    0.000797   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 490 obs out of 493 (total:493,skipped:0) (99.39%)
    unit cell:
       6.5572(15)  8.023(2)  18.872(3)        
      89.699(17)  93.378(17) 90.089(19) 
      V = 991.1(4) 
    unit cell:
       6.5609(15)  8.011(4) 18.887(7)       
      90.0        93.20(2)  90.0      
      V = 991.1(7) 
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 12:57:44 2024)

*** 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: (-63.000 - 60.750,495 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
User interrupt at Thu Sep 19 12:57:44 2024
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   UB - matrix:
       0.003834    0.000004    0.000078   (  0.000000    0.000001    0.000000 )
       0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
? peak table incomplete (pIndexPeaksODX_CRY)
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.rrpprof
0 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:57:44 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Overlap statistics printing skipped due to no valid reflections!
User interrupt at Thu Sep 19 12:57:44 2024
? CrysAlisPro silent exception: user interrupt  (Thu Sep 19 12:57:44 2024)

Process information (Thu Sep 19 12:57:46 2024)
ID: 16048; threads 58; handles 1550; mem 752588.00 (6114440.00)kB; time: 3d 1h 1m 50s

MEMORY INFO: Memory PF:12475.0, Ph:7447.0, V:5971.0;  
MEMORY INFO: Process info - Handles: 1549, Memory: PF:734.9,peak PF: 966.5, WS: 355.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1015),V:178.2 (#35)
MEMORY INFO: Tracker: RED 181.0 (#16)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
