
Process information (Thu Sep 19 11:36:08 2024)
ID: 16048; threads 61; handles 1557; mem 762644.00 (6119696.00)kB; time: 2d 23h 40m 12s

MEMORY INFO: Memory PF:13765.0, Ph:8420.0, V:5976.0;  
MEMORY INFO: Process info - Handles: 1556, Memory: PF:744.8,peak PF: 966.5, WS: 352.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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 11:36:08 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.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_7295\exp_7295.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:10 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: 4 peaks in the peak location table
4 peak locations are merged to 2 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 2 unindexed peaks to the CrysAlis peak table (2 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:10 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:11 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: 20 peaks in the peak location table
20 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 11:36:11 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:11 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: 26 peaks in the peak location table
26 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 11:36:11 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:11 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: 34 peaks in the peak location table
34 peak locations are merged to 10 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 10 unindexed peaks to the CrysAlis peak table (10 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:11 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:11 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: 40 peaks in the peak location table
40 peak locations are merged to 12 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 12 unindexed peaks to the CrysAlis peak table (12 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:11 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:12 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: 50 peaks in the peak location table
50 peak locations are merged to 14 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 14 unindexed peaks to the CrysAlis peak table (14 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:12 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:13 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: 58 peaks in the peak location table
58 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 11:36:13 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:13 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: 69 peaks in the peak location table
69 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 11:36:13 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 analyse stage: PEAK HUNTING (Thu Sep 19 11:36:14 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: 85 peaks in the peak location table
85 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 11:36:14 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...
26 peak differences on 13 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738574!
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:   1 485(sub) 26(all), mI(10, 2)    3.86    3.94    5.54  90.42  95.40  90.46 pr:     41.97, r:      83.93
UM TTTSOLUTION  2:   2 483(sub) 26(all), mC(17, 2)    6.44    3.95    7.72  89.89 121.22  89.71 pr:     83.96, r:     167.92
UM TTTSOLUTION  3:   3 389(sub) 26(all), mC(39, 2)    7.06    3.94    9.09  89.31  91.40  89.91 pr:    126.37, r:     252.75
UM TTTSOLUTION  4:   4 437(sub) 26(all), mC(37, 2)   13.50    3.95    6.42  89.65  96.97  89.51 pr:    169.95, r:     339.90
UM TTTSOLUTION  5:   5 448(sub) 26(all), mI(27, 2)   14.26    3.96   19.32  89.93 109.28  90.92 pr:    514.25, r:    1028.50
UM TTTSOLUTION  6:   6 453(sub) 26(all), aP(44, 0)    3.94    6.75   10.21  98.68  96.97 103.14 pr:    257.78, r:     257.78
UM TTTSOLUTION  7:   7 375(sub) 26(all), aP(44, 0)    3.93    8.53    9.71 110.97  94.02  97.16 pr:    299.22, r:     299.22
Peak table: 500(sub) 26(all)
Best cell:   485 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.42    95.40    90.46 prim:     41.97, red:      83.93
UM TTTSOLUTION  1:   8 485(sub) 26(all), mI(10, 2)    3.86    3.94    5.54  90.42  95.40  90.46 pr:     41.97, r:      83.93
UM TTTSOLUTION  2:   9 483(sub) 26(all), mC(17, 2)    6.44    3.95    7.72  89.89 121.22  89.71 pr:     83.96, r:     167.92
UM TTTSOLUTION  3:  10 437(sub) 26(all), mI(43, 2)    3.85   11.84    5.54  89.58  95.35  89.97 pr:    125.57, r:     251.15
UM TTTSOLUTION  4:  11 437(sub) 26(all), mC(37, 2)   13.50    3.95    6.42  89.65  96.97  89.51 pr:    169.95, r:     339.90
UM TTTSOLUTION  5:  12 448(sub) 26(all), mI(27, 2)   14.26    3.96   19.32  89.93 109.28  90.92 pr:    514.25, r:    1028.50
UM TTTSOLUTION  6:  13 453(sub) 26(all), aP(44, 0)    3.94    6.75   10.21  98.68  96.97 103.14 pr:    257.78, r:     257.78
UM TTTSOLUTION  7:  14 375(sub) 26(all), aP(44, 0)    3.93    8.53    9.71 110.97  94.02  97.16 pr:    299.22, r:     299.22
Peak table: 500(sub) 26(all)
Best cell:   485 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.42    95.40    90.46 prim:     41.97, red:      83.93
UM TTTSOLUTION  1:  15 485(sub) 26(all), mI(10, 2)    3.86    3.94    5.54  90.42  95.40  90.46 pr:     41.97, r:      83.93
UM TTTSOLUTION  2:  16 483(sub) 26(all), mC(17, 2)    6.44    3.95    7.72  89.89 121.22  89.71 pr:     83.96, r:     167.92
UM TTTSOLUTION  3:  17 484(sub) 26(all), mC(39, 2)    7.05    3.94    9.06  89.30  91.14  89.93 pr:    125.81, r:     251.63
UM TTTSOLUTION  4:  18 437(sub) 26(all), mC(37, 2)   13.50    3.95    6.42  89.65  96.97  89.51 pr:    169.95, r:     339.90
UM TTTSOLUTION  5:  19 448(sub) 26(all), mI(27, 2)   14.26    3.96   19.32  89.93 109.28  90.92 pr:    514.25, r:    1028.50
UM TTTSOLUTION  6:  20 453(sub) 26(all), aP(44, 0)    3.94    6.75   10.21  98.68  96.97 103.14 pr:    257.78, r:     257.78
UM TTTSOLUTION  7:  21 485(sub) 26(all), aP(31, 0)    5.53    6.75    8.66  79.56  84.92  67.12 pr:    293.41, r:     293.41
Peak table: 500(sub) 26(all)
Best cell:   485 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.42    95.40    90.46 prim:     41.97, red:      83.93
UM TTTSOLUTION  1:  22 485(sub) 26(all), mI(10, 2)    3.86    3.94    5.54  90.42  95.40  90.46 pr:     41.97, r:      83.93
UM TTTSOLUTION  2:  23 483(sub) 26(all), mC(17, 2)    6.44    3.95    7.72  89.89 121.22  89.71 pr:     83.96, r:     167.92
UM TTTSOLUTION  3:  24 484(sub) 26(all), mC(39, 2)    7.05    3.94    9.06  89.30  91.14  89.93 pr:    125.81, r:     251.63
UM TTTSOLUTION  4:  25 437(sub) 26(all), mC(37, 2)   13.50    3.95    6.42  89.65  96.97  89.51 pr:    169.95, r:     339.90
UM TTTSOLUTION  5:  26 448(sub) 26(all), mI(27, 2)   14.26    3.96   19.32  89.93 109.28  90.92 pr:    514.25, r:    1028.50
UM TTTSOLUTION  6:  27 446(sub) 26(all), mC(25, 2)   10.75   17.22    6.74  90.06 106.76  89.47 pr:    597.24, r:    1194.47
UM TTTSOLUTION  7:  28 453(sub) 26(all), aP(44, 0)    3.94    6.75   10.21  98.68  96.97 103.14 pr:    257.78, r:     257.78
Peak table: 500(sub) 26(all)
Best cell:   485 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.42    95.40    90.46 prim:     41.97, red:      83.93
Make subset: 0.00008
Make T-vectors: 0.04339
Make unit cell: 0.06905
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
   UB - matrix:
       0.005502    0.000089   -0.006739   (  0.000090    0.000097    0.000060 )
       0.005228   -0.000850    0.002926   (  0.000125    0.000135    0.000083 )
       0.002046   -0.007753    0.001933   (  0.000128    0.000138    0.000085 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000058   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.76(3)  3.807(17)  3.86(3)       
      63.3(7)  63.9(8)    62.7(7)  
      V = 41.9(5) 
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
   UB - matrix:
       0.005501    0.000091   -0.006740   (  0.000018    0.000008    0.000073 )
       0.005230   -0.000852    0.002936   (  0.000016    0.000008    0.000067 )
       0.002056   -0.007757    0.001978   (  0.000020    0.000009    0.000082 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000058   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.76(3)  3.807(17)  3.86(3)       
      63.3(7)  63.9(8)    62.7(7)  
      V = 41.9(5) 
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
   UB - matrix:
       0.005501    0.000091   -0.006740   (  0.000018    0.000008    0.000073 )
       0.005230   -0.000852    0.002936   (  0.000016    0.000008    0.000067 )
       0.002056   -0.007757    0.001978   (  0.000020    0.000009    0.000082 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000058   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.76(3)  3.807(17)  3.86(3)       
      63.3(7)  63.9(8)    62.7(7)  
      V = 41.9(5) 
Primitive unit cell refinement
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
   UB - matrix:
       0.005501    0.000091   -0.006740   (  0.000018    0.000008    0.000073 )
       0.005230   -0.000852    0.002936   (  0.000016    0.000008    0.000067 )
       0.002056   -0.007757    0.001978   (  0.000020    0.000009    0.000082 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000058   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.76(3)  3.807(17)  3.86(3)       
      63.3(7)  63.9(8)    62.7(7)  
      V = 41.9(5) 
   No constraint
   UB - matrix:
      -0.003944    0.002705    0.002796   (  0.000078    0.000013    0.000005 )
       0.005124    0.003041    0.002189   (  0.000072    0.000012    0.000005 )
      -0.000872    0.004906   -0.002850   (  0.000087    0.000014    0.000006 )
   M - matrix:
       0.000043    0.000001    0.000003   (  0.000001    0.000001    0.000000 )
       0.000001    0.000041    0.000000   (  0.000001    0.000000    0.000000 )
       0.000003    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003944    0.002705    0.002796   (  0.000078    0.000013    0.000005 )
       0.005124    0.003041    0.002189   (  0.000072    0.000012    0.000005 )
      -0.000872    0.004906   -0.002850   (  0.000087    0.000014    0.000006 )
   M - matrix:
       0.000027    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
UB fit with 26 obs out of 26 (total:26,skipped:0) (100.00%)
    unit cell:
       3.86(3)  3.94(2)  5.53(4)       
      90.4(5)  95.2(6)  90.8(6)  
      V = 83.8(10) 
    unit cell:
       4.5(3)  3.632(4)  5.124(3)       
      90.0    91.1(6)   90.0      
      V = 84(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 22 (total:22,skipped:0) (13.64%)
    unit cell:
       3.86(3)  3.94(2)  5.53(4)       
      90.4(5)  95.2(6)  90.8(6)  
      V = 83.8(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 22 (total:22,skipped:0) (13.64%)
    unit cell:
       3.86(3)  3.94(2)  5.53(4)       
      90.4(5)  95.2(6)  90.8(6)  
      V = 83.8(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 3 obs out of 22 (total:22,skipped:0) (13.64%)
    unit cell:
       3.86(3)  3.94(2)  5.53(4)       
      90.4(5)  95.2(6)  90.8(6)  
      V = 83.8(10) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 18.2%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 36.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 36.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 22.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 27.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 18.2%; starting indexation 18.2%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 22 (total:22,skipped:0) (18.18%)
    unit cell:
       3.86(3)  3.94(2)  5.53(4)       
      90.4(5)  95.2(6)  90.8(6)  
      V = 83.8(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 22 (total:22,skipped:0) (18.18%)
    unit cell:
       3.86(3)  3.94(2)  5.53(4)       
      90.4(5)  95.2(6)  90.8(6)  
      V = 83.8(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:14 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:14 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: 92 peaks in the peak location table
92 peak locations are merged to 24 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 24 unindexed peaks to the CrysAlis peak table (24 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:14 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...
30 peak differences on 14 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738574!
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:   1 494(sub) 30(all), mI(10, 2)    3.83    3.94    5.54  90.26  94.41  90.88 pr:     41.67, r:      83.34
UM TTTSOLUTION  2:   2 461(sub) 30(all), mC(17, 2)    6.53    4.00    7.54  89.24 122.03  89.50 pr:     83.50, r:     167.01
UM TTTSOLUTION  3:   3 492(sub) 30(all), mC(39, 2)   12.37    4.01    6.83  89.12 101.42  89.47 pr:    166.17, r:     332.35
UM TTTSOLUTION  4:   4 381(sub) 30(all), aP(44, 0)    3.81    5.69    6.78 111.13 104.96  92.42 pr:    130.94, r:     130.94
UM TTTSOLUTION  5:   5 417(sub) 30(all), aP(31, 0)    4.03    6.77    8.73  72.67  79.24  73.42 pr:    216.62, r:     216.62
UM TTTSOLUTION  6:   6 417(sub) 30(all), aP(31, 0)    5.54    6.63    7.92  73.42  89.57  70.17 pr:    260.55, r:     260.55
UM TTTSOLUTION  7:   7 396(sub) 30(all), aP(44, 0)    3.81    8.79   10.12 113.08  90.96 100.17 pr:    305.72, r:     305.72
Peak table: 500(sub) 30(all)
Best cell:   494 indexed, Niggli mI(10, 2):     3.83     3.94     5.54    90.26    94.41    90.88 prim:     41.67, red:      83.34
UM TTTSOLUTION  1:   8 494(sub) 30(all), mI(10, 2)    3.83    3.94    5.54  90.26  94.41  90.88 pr:     41.67, r:      83.34
UM TTTSOLUTION  2:   9 461(sub) 30(all), mC(17, 2)    6.53    4.00    7.54  89.24 122.03  89.50 pr:     83.50, r:     167.01
UM TTTSOLUTION  3:  10 453(sub) 30(all), mC(10, 2)    6.57    4.00    9.63  89.69  91.06  90.99 pr:    126.54, r:     253.07
UM TTTSOLUTION  4:  11 492(sub) 30(all), mC(39, 2)   12.37    4.01    6.83  89.12 101.42  89.47 pr:    166.17, r:     332.35
UM TTTSOLUTION  5:  12 463(sub) 30(all), mI(39, 2)    9.64    4.01   15.29  89.43 101.03  89.59 pr:    289.51, r:     579.01
UM TTTSOLUTION  6:  13 417(sub) 30(all), aP(31, 0)    4.03    6.77    8.73  72.67  79.24  73.42 pr:    216.62, r:     216.62
UM TTTSOLUTION  7:  14 462(sub) 30(all), aP(31, 0)    5.54    6.53    7.86  71.07  89.82  68.50 pr:    248.34, r:     248.34
Peak table: 500(sub) 30(all)
Best cell:   494 indexed, Niggli mI(10, 2):     3.83     3.94     5.54    90.26    94.41    90.88 prim:     41.67, red:      83.34
UM TTTSOLUTION  1:  15 494(sub) 30(all), mI(10, 2)    3.83    3.94    5.54  90.26  94.41  90.88 pr:     41.67, r:      83.34
UM TTTSOLUTION  2:  16 496(sub) 30(all), hR( 9, 8)    3.94    4.02   18.26  89.07  90.87 119.62 pr:     83.66, r:     250.99
UM TTTSOLUTION  3:  17 453(sub) 30(all), mC(10, 2)    6.57    4.00    9.63  89.69  91.06  90.99 pr:    126.54, r:     253.07
UM TTTSOLUTION  4:  18 492(sub) 30(all), mC(39, 2)   12.37    4.01    6.83  89.12 101.42  89.47 pr:    166.17, r:     332.35
UM TTTSOLUTION  5:  19 463(sub) 30(all), mI(39, 2)    9.64    4.01   15.29  89.43 101.03  89.59 pr:    289.51, r:     579.01
UM TTTSOLUTION  6:  20 417(sub) 30(all), aP(31, 0)    4.03    6.77    8.73  72.67  79.24  73.42 pr:    216.62, r:     216.62
UM TTTSOLUTION  7:  21 462(sub) 30(all), aP(31, 0)    5.54    6.53    7.86  71.07  89.82  68.50 pr:    248.34, r:     248.34
Peak table: 500(sub) 30(all)
Best cell:   494 indexed, Niggli mI(10, 2):     3.83     3.94     5.54    90.26    94.41    90.88 prim:     41.67, red:      83.34
UM TTTSOLUTION  1:  22 494(sub) 30(all), mI(10, 2)    3.83    3.94    5.54  90.26  94.41  90.88 pr:     41.67, r:      83.34
UM TTTSOLUTION  2:  23 496(sub) 30(all), hR( 9, 8)    3.94    4.02   18.26  89.07  90.87 119.62 pr:     83.66, r:     250.99
UM TTTSOLUTION  3:  24 500(sub) 30(all), mI(37, 2)    5.53    3.94   11.71  89.86  94.60  89.71 pr:    127.39, r:     254.78
UM TTTSOLUTION  4:  25 492(sub) 30(all), mC(39, 2)   12.37    4.01    6.83  89.12 101.42  89.47 pr:    166.17, r:     332.35
UM TTTSOLUTION  5:  26 463(sub) 30(all), mI(39, 2)    9.64    4.01   15.29  89.43 101.03  89.59 pr:    289.51, r:     579.01
UM TTTSOLUTION  6:  27 417(sub) 30(all), aP(31, 0)    4.03    6.77    8.73  72.67  79.24  73.42 pr:    216.62, r:     216.62
UM TTTSOLUTION  7:  28 462(sub) 30(all), aP(31, 0)    5.54    6.53    7.86  71.07  89.82  68.50 pr:    248.34, r:     248.34
Peak table: 500(sub) 30(all)
Best cell:   494 indexed, Niggli mI(10, 2):     3.83     3.94     5.54    90.26    94.41    90.88 prim:     41.67, red:      83.34
Make subset: 0.00008
Make T-vectors: 0.03537
Make unit cell: 0.07159
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005482    0.000097   -0.006820   (  0.000078    0.000013    0.000005 )
       0.005226   -0.000846    0.002927   (  0.000072    0.000012    0.000005 )
       0.002070   -0.007763    0.002027   (  0.000087    0.000014    0.000006 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.83(2)  3.85(3)       
      62.7(8)  63.3(9)  62.3(9)  
      V = 41.9(5) 
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005479    0.000099   -0.006828   (  0.000017    0.000008    0.000070 )
       0.005217   -0.000845    0.002888   (  0.000019    0.000009    0.000080 )
       0.002075   -0.007766    0.002046   (  0.000025    0.000012    0.000106 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.83(2)  3.85(3)       
      62.7(8)  63.3(9)  62.3(9)  
      V = 41.9(5) 
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005479    0.000099   -0.006828   (  0.000017    0.000008    0.000070 )
       0.005217   -0.000845    0.002888   (  0.000019    0.000009    0.000080 )
       0.002075   -0.007766    0.002046   (  0.000025    0.000012    0.000106 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.83(2)  3.85(3)       
      62.7(8)  63.3(9)  62.3(9)  
      V = 41.9(5) 
Primitive unit cell refinement
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005479    0.000099   -0.006828   (  0.000017    0.000008    0.000070 )
       0.005217   -0.000845    0.002888   (  0.000019    0.000009    0.000080 )
       0.002075   -0.007766    0.002046   (  0.000025    0.000012    0.000106 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.83(2)  3.85(3)       
      62.7(8)  63.3(9)  62.3(9)  
      V = 41.9(5) 
   No constraint
   UB - matrix:
      -0.004039    0.002690    0.002789   (  0.000075    0.000012    0.000005 )
       0.005075    0.003031    0.002186   (  0.000085    0.000014    0.000005 )
      -0.000800    0.004920   -0.002846   (  0.000113    0.000018    0.000007 )
   M - matrix:
       0.000043    0.000001    0.000002   (  0.000001    0.000001    0.000000 )
       0.000001    0.000041    0.000000   (  0.000001    0.000000    0.000000 )
       0.000002    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.004039    0.002690    0.002789   (  0.000075    0.000012    0.000005 )
       0.005075    0.003031    0.002186   (  0.000085    0.000014    0.000005 )
      -0.000800    0.004920   -0.002846   (  0.000113    0.000018    0.000007 )
   M - matrix:
       0.000028    0.000000    0.000001   (  0.000005    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
    unit cell:
       3.85(3)  3.94(3)  5.54(4)       
      90.2(6)  94.1(7)  90.8(7)  
      V = 84(1) 
    unit cell:
       4.4(3)  3.666(4)  5.170(4)       
      90.0    91.2(7)   90.0      
      V = 84(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 24 (total:24,skipped:0) (20.83%)
    unit cell:
       3.85(3)  3.94(3)  5.54(4)       
      90.2(6)  94.1(7)  90.8(7)  
      V = 84(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 24 (total:24,skipped:0) (20.83%)
    unit cell:
       3.85(3)  3.94(3)  5.54(4)       
      90.2(6)  94.1(7)  90.8(7)  
      V = 84(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 24 (total:24,skipped:0) (20.83%)
    unit cell:
       3.85(3)  3.94(3)  5.54(4)       
      90.2(6)  94.1(7)  90.8(7)  
      V = 84(1) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:15 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:15 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: 97 peaks in the peak location table
97 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 11:36:15 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...
32 peak differences on 15 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738575!
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:   1 499(sub) 32(all), mI(10, 2)    3.86    3.94    5.54  90.26  94.36  90.43 pr:     41.99, r:      83.97
UM TTTSOLUTION  2:   2 414(sub) 32(all), hP(12, 9)    3.94    4.01    9.11  90.63  89.86 119.28 pr:    125.59, r:     125.59
UM TTTSOLUTION  3:   3 417(sub) 32(all), hR( 9, 8)    4.01    3.94   18.26  89.94  90.64 119.25 pr:     83.92, r:     251.75
UM TTTSOLUTION  4:   4 433(sub) 32(all), mC(10, 2)    6.52    4.02   12.91  90.72  97.12  90.78 pr:    167.54, r:     335.08
UM TTTSOLUTION  5:   5 443(sub) 32(all), mI(27, 2)    9.13    3.94   12.01  89.93 104.00  90.67 pr:    209.54, r:     419.08
UM TTTSOLUTION  6:   6 484(sub) 32(all), aP(31, 0)    5.53    5.54    8.65  85.77  72.68  87.00 pr:    251.93, r:     251.93
UM TTTSOLUTION  7:   7 486(sub) 32(all), aP(44, 0)    5.53    6.87    8.59  98.54  93.30 113.70 pr:    292.88, r:     292.88
Peak table: 500(sub) 32(all)
Best cell:   499 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.26    94.36    90.43 prim:     41.99, red:      83.97
UM TTTSOLUTION  1:   8 499(sub) 32(all), mI(10, 2)    3.86    3.94    5.54  90.26  94.36  90.43 pr:     41.99, r:      83.97
UM TTTSOLUTION  2:   9 414(sub) 32(all), hP(12, 9)    3.94    4.01    9.11  90.63  89.86 119.28 pr:    125.59, r:     125.59
UM TTTSOLUTION  3:  10 417(sub) 32(all), hR( 9, 8)    4.01    3.94   18.26  89.94  90.64 119.25 pr:     83.92, r:     251.75
UM TTTSOLUTION  4:  11 433(sub) 32(all), mC(10, 2)    6.52    4.02   12.91  90.72  97.12  90.78 pr:    167.54, r:     335.08
UM TTTSOLUTION  5:  12 443(sub) 32(all), mI(27, 2)    9.13    3.94   12.01  89.93 104.00  90.67 pr:    209.54, r:     419.08
UM TTTSOLUTION  6:  13 484(sub) 32(all), aP(31, 0)    5.53    5.54    8.65  85.77  72.68  87.00 pr:    251.93, r:     251.93
UM TTTSOLUTION  7:  14 486(sub) 32(all), aP(44, 0)    5.53    6.87    8.59  98.54  93.30 113.70 pr:    292.88, r:     292.88
Peak table: 500(sub) 32(all)
Best cell:   499 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.26    94.36    90.43 prim:     41.99, red:      83.97
UM TTTSOLUTION  1:  15 499(sub) 32(all), mI(10, 2)    3.86    3.94    5.54  90.26  94.36  90.43 pr:     41.99, r:      83.97
UM TTTSOLUTION  2:  16 414(sub) 32(all), hP(12, 9)    3.94    4.01    9.11  90.63  89.86 119.28 pr:    125.59, r:     125.59
UM TTTSOLUTION  3:  17 417(sub) 32(all), hR( 9, 8)    4.01    3.94   18.26  89.94  90.64 119.25 pr:     83.92, r:     251.75
UM TTTSOLUTION  4:  18 433(sub) 32(all), mC(10, 2)    6.52    4.02   12.91  90.72  97.12  90.78 pr:    167.54, r:     335.08
UM TTTSOLUTION  5:  19 443(sub) 32(all), mI(27, 2)    9.13    3.94   12.01  89.93 104.00  90.67 pr:    209.54, r:     419.08
UM TTTSOLUTION  6:  20 484(sub) 32(all), aP(31, 0)    5.53    5.54    8.65  85.77  72.68  87.00 pr:    251.93, r:     251.93
UM TTTSOLUTION  7:  21 486(sub) 32(all), aP(44, 0)    5.53    6.87    8.59  98.54  93.30 113.70 pr:    292.88, r:     292.88
Peak table: 500(sub) 32(all)
Best cell:   499 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.26    94.36    90.43 prim:     41.99, red:      83.97
UM TTTSOLUTION  1:  22 499(sub) 32(all), mI(10, 2)    3.86    3.94    5.54  90.26  94.36  90.43 pr:     41.99, r:      83.97
UM TTTSOLUTION  2:  23 414(sub) 32(all), hP(12, 9)    3.94    4.01    9.11  90.63  89.86 119.28 pr:    125.59, r:     125.59
UM TTTSOLUTION  3:  24 490(sub) 32(all), hR( 9, 8)    4.02    3.95   18.29  89.64  90.94 119.30 pr:     84.23, r:     252.69
UM TTTSOLUTION  4:  25 433(sub) 32(all), mC(10, 2)    6.52    4.02   12.91  90.72  97.12  90.78 pr:    167.54, r:     335.08
UM TTTSOLUTION  5:  26 443(sub) 32(all), mI(27, 2)    9.13    3.94   12.01  89.93 104.00  90.67 pr:    209.54, r:     419.08
UM TTTSOLUTION  6:  27 484(sub) 32(all), aP(31, 0)    5.53    5.54    8.65  85.77  72.68  87.00 pr:    251.93, r:     251.93
UM TTTSOLUTION  7:  28 486(sub) 32(all), aP(44, 0)    5.53    6.87    8.59  98.54  93.30 113.70 pr:    292.88, r:     292.88
Peak table: 500(sub) 32(all)
Best cell:   499 indexed, Niggli mI(10, 2):     3.86     3.94     5.54    90.26    94.36    90.43 prim:     41.99, red:      83.97
Make subset: 0.00008
Make T-vectors: 0.03753
Make unit cell: 0.09615
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005481    0.000100   -0.006817   (  0.000075    0.000012    0.000005 )
       0.005215   -0.000845    0.002879   (  0.000085    0.000014    0.000005 )
       0.002062   -0.007758    0.001996   (  0.000113    0.000018    0.000007 )
   M - matrix:
       0.000061   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.82(2)  3.84(3)       
      63.0(9)  63.3(8)  62.5(9)  
      V = 41.8(5) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005475    0.000102   -0.006845   (  0.000016    0.000007    0.000068 )
       0.005217   -0.000845    0.002886   (  0.000017    0.000007    0.000071 )
       0.002063   -0.007757    0.002004   (  0.000028    0.000012    0.000119 )
   M - matrix:
       0.000061   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.82(2)  3.84(3)       
      63.0(9)  63.3(8)  62.5(9)  
      V = 41.8(5) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005475    0.000102   -0.006845   (  0.000016    0.000007    0.000068 )
       0.005217   -0.000845    0.002886   (  0.000017    0.000007    0.000071 )
       0.002063   -0.007757    0.002004   (  0.000028    0.000012    0.000119 )
   M - matrix:
       0.000061   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.82(2)  3.84(3)       
      63.0(9)  63.3(8)  62.5(9)  
      V = 41.8(5) 
Primitive unit cell refinement
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005475    0.000102   -0.006845   (  0.000016    0.000007    0.000068 )
       0.005217   -0.000845    0.002886   (  0.000017    0.000007    0.000071 )
       0.002063   -0.007757    0.002004   (  0.000028    0.000012    0.000119 )
   M - matrix:
       0.000061   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.79(3)  3.82(2)  3.84(3)       
      63.0(9)  63.3(8)  62.5(9)  
      V = 41.8(5) 
   No constraint
   UB - matrix:
      -0.004056    0.002687    0.002788   (  0.000073    0.000012    0.000005 )
       0.005072    0.003031    0.002186   (  0.000076    0.000012    0.000005 )
      -0.000843    0.004910   -0.002847   (  0.000127    0.000020    0.000008 )
   M - matrix:
       0.000043    0.000000    0.000002   (  0.000001    0.000001    0.000000 )
       0.000000    0.000041    0.000000   (  0.000001    0.000000    0.000000 )
       0.000002    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.004056    0.002687    0.002788   (  0.000073    0.000012    0.000005 )
       0.005072    0.003031    0.002186   (  0.000076    0.000012    0.000005 )
      -0.000843    0.004910   -0.002847   (  0.000127    0.000020    0.000008 )
   M - matrix:
       0.000028    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
    unit cell:
       3.84(3)  3.94(3)  5.54(5)       
      90.2(7)  94.2(7)  90.4(7)  
      V = 83.7(10) 
    unit cell:
       4.4(4)  3.673(5)  5.179(4)       
      90.0    90.5(7)   90.0      
      V = 84(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 26 (total:26,skipped:0) (19.23%)
    unit cell:
       3.84(3)  3.94(3)  5.54(5)       
      90.2(7)  94.2(7)  90.4(7)  
      V = 83.7(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 26 (total:26,skipped:0) (19.23%)
    unit cell:
       3.84(3)  3.94(3)  5.54(5)       
      90.2(7)  94.2(7)  90.4(7)  
      V = 83.7(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 26 (total:26,skipped:0) (19.23%)
    unit cell:
       3.84(3)  3.94(3)  5.54(5)       
      90.2(7)  94.2(7)  90.4(7)  
      V = 83.7(10) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 19.2%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 34.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 34.6%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 34.6%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 30.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 19.2%; starting indexation 19.2%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 26 (total:26,skipped:0) (19.23%)
    unit cell:
       3.84(3)  3.94(3)  5.54(5)       
      90.2(7)  94.2(7)  90.4(7)  
      V = 83.7(10) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 26 (total:26,skipped:0) (19.23%)
    unit cell:
       3.84(3)  3.94(3)  5.54(5)       
      90.2(7)  94.2(7)  90.4(7)  
      V = 83.7(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:15 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:15 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: 108 peaks in the peak location table
108 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 11:36:16 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
30 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 1726738576!
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:   1 474(sub) 30(all), hR( 9, 8)    3.88    3.94    9.84  89.69  90.21 120.29 pr:     43.32, r:     129.96
UM TTTSOLUTION  2:   2 466(sub) 30(all), hR( 9, 8)    3.90    3.95   19.88  90.44  90.67 119.99 pr:     88.54, r:     265.61
UM TTTSOLUTION  3:   3 430(sub) 30(all), mI(43, 2)    4.02   11.84    5.54  90.05  92.65  89.81 pr:    131.88, r:     263.75
UM TTTSOLUTION  4:   4 382(sub) 30(all), mI(27, 2)   11.07    3.95   12.39  90.10 111.26  90.42 pr:    252.64, r:     505.29
UM TTTSOLUTION  5:   5 375(sub) 30(all), mI(10, 2)   11.08   11.83   12.45  90.51 110.97  89.56 pr:    761.85, r:    1523.69
UM TTTSOLUTION  6:   6 382(sub) 30(all), mP(34, 1)    4.04    7.89    5.55  90.05  92.38  89.89 pr:    176.78, r:     176.78
UM TTTSOLUTION  7:   7 406(sub) 30(all), aP(44, 0)    3.81    6.77   11.73  94.14  95.08 104.89 pr:    289.36, r:     289.36
Peak table: 500(sub) 30(all)
Best cell:   474 indexed, Niggli hR( 9, 8):     3.88     3.94     9.84    89.69    90.21   120.29 prim:     43.32, red:     129.96
UM TTTSOLUTION  1:   8 474(sub) 30(all), hR( 9, 8)    3.88    3.94    9.84  89.69  90.21 120.29 pr:     43.32, r:     129.96
UM TTTSOLUTION  2:   9 466(sub) 30(all), hR( 9, 8)    3.90    3.95   19.88  90.44  90.67 119.99 pr:     88.54, r:     265.61
UM TTTSOLUTION  3:  10 430(sub) 30(all), mI(43, 2)    4.02   11.84    5.54  90.05  92.65  89.81 pr:    131.88, r:     263.75
UM TTTSOLUTION  4:  11 360(sub) 30(all), mC(39, 2)   12.25    3.95    7.03  90.58 101.70  89.79 pr:    166.63, r:     333.26
UM TTTSOLUTION  5:  12 382(sub) 30(all), mI(27, 2)   11.07    3.95   12.39  90.10 111.26  90.42 pr:    252.64, r:     505.29
UM TTTSOLUTION  6:  13 375(sub) 30(all), mI(10, 2)   11.08   11.83   12.45  90.51 110.97  89.56 pr:    761.85, r:    1523.69
UM TTTSOLUTION  7:  14 333(sub) 30(all), mP(33, 1)    3.72    9.64   10.20  89.71  96.11  90.77 pr:    363.69, r:     363.69
Peak table: 500(sub) 30(all)
Best cell:   474 indexed, Niggli hR( 9, 8):     3.88     3.94     9.84    89.69    90.21   120.29 prim:     43.32, red:     129.96
UM TTTSOLUTION  1:  15 474(sub) 30(all), hR( 9, 8)    3.88    3.94    9.84  89.69  90.21 120.29 pr:     43.32, r:     129.96
UM TTTSOLUTION  2:  16 466(sub) 30(all), hR( 9, 8)    3.90    3.95   19.88  90.44  90.67 119.99 pr:     88.54, r:     265.61
UM TTTSOLUTION  3:  17 430(sub) 30(all), mI(43, 2)    4.02   11.84    5.54  90.05  92.65  89.81 pr:    131.88, r:     263.75
UM TTTSOLUTION  4:  18 360(sub) 30(all), mC(39, 2)   12.25    3.95    7.03  90.58 101.70  89.79 pr:    166.63, r:     333.26
UM TTTSOLUTION  5:  19 382(sub) 30(all), mI(27, 2)   11.07    3.95   12.39  90.10 111.26  90.42 pr:    252.64, r:     505.29
UM TTTSOLUTION  6:  20 375(sub) 30(all), mI(10, 2)   11.08   11.83   12.45  90.51 110.97  89.56 pr:    761.85, r:    1523.69
UM TTTSOLUTION  7:  21 333(sub) 30(all), mP(33, 1)    3.72    9.64   10.20  89.71  96.11  90.77 pr:    363.69, r:     363.69
Peak table: 500(sub) 30(all)
Best cell:   474 indexed, Niggli hR( 9, 8):     3.88     3.94     9.84    89.69    90.21   120.29 prim:     43.32, red:     129.96
UM TTTSOLUTION  1:  22 474(sub) 30(all), hR( 9, 8)    3.88    3.94    9.84  89.69  90.21 120.29 pr:     43.32, r:     129.96
UM TTTSOLUTION  2:  23 466(sub) 30(all), hR( 9, 8)    3.90    3.95   19.88  90.44  90.67 119.99 pr:     88.54, r:     265.61
UM TTTSOLUTION  3:  24 430(sub) 30(all), mI(43, 2)    4.02   11.84    5.54  90.05  92.65  89.81 pr:    131.88, r:     263.75
UM TTTSOLUTION  4:  25 461(sub) 30(all), mC(37, 2)   13.22    3.95    6.50  90.34  97.21  89.99 pr:    168.19, r:     336.37
UM TTTSOLUTION  5:  26 382(sub) 30(all), mI(27, 2)   11.07    3.95   12.39  90.10 111.26  90.42 pr:    252.64, r:     505.29
UM TTTSOLUTION  6:  27 375(sub) 30(all), mI(10, 2)   11.08   11.83   12.45  90.51 110.97  89.56 pr:    761.85, r:    1523.69
UM TTTSOLUTION  7:  28 333(sub) 30(all), mP(33, 1)    3.72    9.64   10.20  89.71  96.11  90.77 pr:    363.69, r:     363.69
Peak table: 500(sub) 30(all)
Best cell:   474 indexed, Niggli hR( 9, 8):     3.88     3.94     9.84    89.69    90.21   120.29 prim:     43.32, red:     129.96
Make subset: 0.00008
Make T-vectors: 0.04275
Make unit cell: 0.07386
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005476    0.000100   -0.006841   (  0.000073    0.000012    0.000005 )
       0.005167   -0.000830    0.002650   (  0.000076    0.000012    0.000005 )
       0.002099   -0.007770    0.002170   (  0.000127    0.000020    0.000008 )
   M - matrix:
       0.000061   -0.000020   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000019   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.83(4)  3.85(2)  3.90(4)       
      62.2(9)  62(1)    61.9(10) 
      V = 42.5(6) 
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005476    0.000100   -0.006844   (  0.000016    0.000007    0.000066 )
       0.005193   -0.000839    0.002779   (  0.000023    0.000010    0.000097 )
       0.002073   -0.007759    0.002058   (  0.000026    0.000012    0.000109 )
   M - matrix:
       0.000061   -0.000020   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000019   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.83(4)  3.85(2)  3.90(4)       
      62.2(9)  62(1)    61.9(10) 
      V = 42.5(6) 
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005476    0.000100   -0.006844   (  0.000016    0.000007    0.000066 )
       0.005193   -0.000839    0.002779   (  0.000023    0.000010    0.000097 )
       0.002073   -0.007759    0.002058   (  0.000026    0.000012    0.000109 )
   M - matrix:
       0.000061   -0.000020   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000019   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.83(4)  3.85(2)  3.90(4)       
      62.2(9)  62(1)    61.9(10) 
      V = 42.5(6) 
Primitive unit cell refinement
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
   UB - matrix:
       0.005476    0.000100   -0.006844   (  0.000016    0.000007    0.000066 )
       0.005193   -0.000839    0.002779   (  0.000023    0.000010    0.000097 )
       0.002073   -0.007759    0.002058   (  0.000026    0.000012    0.000109 )
   M - matrix:
       0.000061   -0.000020   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000019   (  0.000000    0.000000    0.000001 )
      -0.000019   -0.000019    0.000059   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.83(4)  3.85(2)  3.90(4)       
      62.2(9)  62(1)    61.9(10) 
      V = 42.5(6) 
   No constraint
   UB - matrix:
       0.001014   -0.002182   -0.002281   (  0.000053    0.000016    0.000022 )
       0.006207    0.000087    0.000926   (  0.000078    0.000023    0.000032 )
      -0.004314   -0.007073    0.000686   (  0.000087    0.000026    0.000036 )
   M - matrix:
       0.000058    0.000029    0.000000   (  0.000001    0.000001    0.000000 )
       0.000029    0.000055    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.001014   -0.002182   -0.002281   (  0.000053    0.000016    0.000022 )
       0.006207    0.000087    0.000926   (  0.000078    0.000023    0.000032 )
      -0.004314   -0.007073    0.000686   (  0.000087    0.000026    0.000036 )
   M - matrix:
       0.000054    0.000027    0.000000   (  0.000000    0.000000    0.000000 )
       0.000027    0.000054    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000007   (  0.000000    0.000000    0.000000 )
UB fit with 30 obs out of 30 (total:30,skipped:0) (100.00%)
    unit cell:
       3.83(4)  3.94(3)   9.82(9)       
      89.9(8)  91.3(8)  121(1)    
      V = 128(2) 
    unit cell:
       3.925(5)  3.925(5)   9.558(14)       
      90.0      90.0      120.0       
      V = 127.5(3) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 29 (total:29,skipped:0) (13.79%)
    unit cell:
       3.83(4)  3.94(3)   9.82(9)       
      89.9(8)  91.3(8)  121(1)    
      V = 128(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 29 (total:29,skipped:0) (13.79%)
    unit cell:
       3.83(4)  3.94(3)   9.82(9)       
      89.9(8)  91.3(8)  121(1)    
      V = 128(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 29 (total:29,skipped:0) (13.79%)
    unit cell:
       3.83(4)  3.94(3)   9.82(9)       
      89.9(8)  91.3(8)  121(1)    
      V = 128(2) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 13.8%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 31.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 31.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 17.2%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 27.6%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 13.8%; starting indexation 13.8%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 29 (total:29,skipped:0) (13.79%)
    unit cell:
       3.83(4)  3.94(3)   9.82(9)       
      89.9(8)  91.3(8)  121(1)    
      V = 128(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 29 (total:29,skipped:0) (13.79%)
    unit cell:
       3.83(4)  3.94(3)   9.82(9)       
      89.9(8)  91.3(8)  121(1)    
      V = 128(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:16 2024)
*******************************************************************************************************

Bravais lattice type: O

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:16 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 117 peaks in the peak location table
117 peak locations are merged to 31 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 31 unindexed peaks to the CrysAlis peak table (31 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:16 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
32 peak differences on 19 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738576!
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:   1 483(sub) 32(all), mI(10, 2)    4.01    3.95    5.54  90.68  96.46  89.27 pr:     43.55, r:      87.11
UM TTTSOLUTION  2:   2 458(sub) 32(all), aP(44, 0)    3.77    3.88    6.75 103.67  93.14 116.32 pr:     84.47, r:      84.47
UM TTTSOLUTION  3:   3 372(sub) 32(all), aP(44, 0)    3.78    4.08    8.78  98.96  99.25  90.54 pr:    132.06, r:     132.06
UM TTTSOLUTION  4:   4 362(sub) 32(all), aP(44, 0)    5.54    5.73    6.57 113.90 108.33  95.42 pr:    174.99, r:     174.99
UM TTTSOLUTION  5:   5 387(sub) 32(all), aP(44, 0)    3.78    5.69   10.51 100.93  99.03  93.27 pr:    218.32, r:     218.32
UM TTTSOLUTION  6:   6 386(sub) 32(all), aP(31, 0)    3.78    8.15    9.04  72.73  80.86  89.55 pr:    262.58, r:     262.58
UM TTTSOLUTION  7:   7 386(sub) 32(all), aP(44, 0)    6.61    7.01    8.15  93.18 110.31  96.98 pr:    349.73, r:     349.73
Peak table: 500(sub) 32(all)
Best cell:   483 indexed, Niggli mI(10, 2):     4.01     3.95     5.54    90.68    96.46    89.27 prim:     43.55, red:      87.11
UM TTTSOLUTION  1:   8 483(sub) 32(all), mI(10, 2)    4.01    3.95    5.54  90.68  96.46  89.27 pr:     43.55, r:      87.11
UM TTTSOLUTION  2:   9 457(sub) 32(all), mP(35, 1)    4.06    3.96   11.08  89.27  96.64  90.95 pr:    176.55, r:     176.55
UM TTTSOLUTION  3:  10 458(sub) 32(all), aP(44, 0)    3.77    3.88    6.75 103.67  93.14 116.32 pr:     84.47, r:      84.47
UM TTTSOLUTION  4:  11 476(sub) 32(all), aP(44, 0)    3.78    5.71    6.76 109.64 104.30  93.12 pr:    131.81, r:     131.81
UM TTTSOLUTION  5:  12 476(sub) 32(all), aP(31, 0)    4.04    6.75    8.53  76.86  82.88  76.58 pr:    219.68, r:     219.68
UM TTTSOLUTION  6:  13 386(sub) 32(all), aP(31, 0)    3.78    8.15    9.04  72.73  80.86  89.55 pr:    262.58, r:     262.58
UM TTTSOLUTION  7:  14 461(sub) 32(all), aP(44, 0)    6.60    7.01    8.15  93.08 110.26  97.13 pr:    349.12, r:     349.12
Peak table: 500(sub) 32(all)
Best cell:   483 indexed, Niggli mI(10, 2):     4.01     3.95     5.54    90.68    96.46    89.27 prim:     43.55, red:      87.11
UM TTTSOLUTION  1:  15 483(sub) 32(all), mI(10, 2)    4.01    3.95    5.54  90.68  96.46  89.27 pr:     43.55, r:      87.11
UM TTTSOLUTION  2:  16 456(sub) 32(all), mC(17, 2)    6.46    3.96    8.03  89.07 121.61  89.98 pr:     87.35, r:     174.71
UM TTTSOLUTION  3:  17 440(sub) 32(all), mC(39, 2)    7.10    3.95    9.10  89.93  91.90  89.39 pr:    127.64, r:     255.29
UM TTTSOLUTION  4:  18 430(sub) 32(all), mI(39, 2)    9.97    3.95   15.25  89.45 100.23  89.91 pr:    295.37, r:     590.74
UM TTTSOLUTION  5:  19 457(sub) 32(all), mP(35, 1)    4.06    3.96   11.08  89.27  96.64  90.95 pr:    176.55, r:     176.55
UM TTTSOLUTION  6:  20 448(sub) 32(all), aP(44, 0)    3.78    5.66   12.23  93.99  90.53  93.35 pr:    260.83, r:     260.83
UM TTTSOLUTION  7:  21 461(sub) 32(all), aP(44, 0)    6.60    7.01    8.15  93.08 110.26  97.13 pr:    349.12, r:     349.12
Peak table: 500(sub) 32(all)
Best cell:   483 indexed, Niggli mI(10, 2):     4.01     3.95     5.54    90.68    96.46    89.27 prim:     43.55, red:      87.11
UM TTTSOLUTION  1:  22 483(sub) 32(all), mI(10, 2)    4.01    3.95    5.54  90.68  96.46  89.27 pr:     43.55, r:      87.11
UM TTTSOLUTION  2:  23 456(sub) 32(all), mC(17, 2)    6.46    3.96    8.03  89.07 121.61  89.98 pr:     87.35, r:     174.71
UM TTTSOLUTION  3:  24 440(sub) 32(all), mC(39, 2)    7.10    3.95    9.10  89.93  91.90  89.39 pr:    127.64, r:     255.29
UM TTTSOLUTION  4:  25 460(sub) 32(all), mC(39, 2)   12.59    3.95    7.16  90.69 103.90  89.94 pr:    172.87, r:     345.74
UM TTTSOLUTION  5:  26 433(sub) 32(all), mC(27, 2)   12.76    3.96   11.08  89.21 108.64  89.19 pr:    264.91, r:     529.81
UM TTTSOLUTION  6:  27 475(sub) 32(all), mC(27, 2)   12.85    3.95   11.08  89.20 108.33  89.40 pr:    267.06, r:     534.12
UM TTTSOLUTION  7:  28 457(sub) 32(all), mP(35, 1)    8.08    3.95   11.08  89.26  96.75  90.90 pr:    351.22, r:     351.22
Peak table: 500(sub) 32(all)
Best cell:   483 indexed, Niggli mI(10, 2):     4.01     3.95     5.54    90.68    96.46    89.27 prim:     43.55, red:      87.11
Make subset: 0.00008
Make T-vectors: 0.04496
Make unit cell: 0.09986
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005545    0.000070   -0.006567   (  0.000053    0.000016    0.000022 )
       0.005191   -0.000834    0.002778   (  0.000078    0.000023    0.000032 )
       0.002012   -0.007735    0.001815   (  0.000087    0.000026    0.000036 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000056   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.78(3)  3.803(16)  3.95(4)       
      63.5(7)  63.2(9)    62.7(7)  
      V = 42.9(6) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005526    0.000079   -0.006641   (  0.000023    0.000010    0.000098 )
       0.005204   -0.000841    0.002829   (  0.000018    0.000008    0.000075 )
       0.002036   -0.007746    0.001901   (  0.000018    0.000008    0.000078 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000056   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.78(3)  3.803(16)  3.95(4)       
      63.5(7)  63.2(9)    62.7(7)  
      V = 42.9(6) 
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005526    0.000079   -0.006641   (  0.000023    0.000010    0.000098 )
       0.005204   -0.000841    0.002829   (  0.000018    0.000008    0.000075 )
       0.002036   -0.007746    0.001901   (  0.000018    0.000008    0.000078 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000056   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.78(3)  3.803(16)  3.95(4)       
      63.5(7)  63.2(9)    62.7(7)  
      V = 42.9(6) 
Primitive unit cell refinement
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
   UB - matrix:
       0.005526    0.000079   -0.006641   (  0.000023    0.000010    0.000098 )
       0.005204   -0.000841    0.002829   (  0.000018    0.000008    0.000075 )
       0.002036   -0.007746    0.001901   (  0.000018    0.000008    0.000078 )
   M - matrix:
       0.000062   -0.000020   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000020    0.000061   -0.000018   (  0.000000    0.000000    0.000001 )
      -0.000018   -0.000018    0.000056   (  0.000001    0.000001    0.000001 )
    unit cell:
       3.78(3)  3.803(16)  3.95(4)       
      63.5(7)  63.2(9)    62.7(7)  
      V = 42.9(6) 
   No constraint
   UB - matrix:
      -0.003839    0.002724    0.002802   (  0.000104    0.000016    0.000007 )
       0.005011    0.003023    0.002182   (  0.000080    0.000012    0.000005 )
      -0.000954    0.004891   -0.002855   (  0.000084    0.000013    0.000005 )
   M - matrix:
       0.000041    0.000000    0.000003   (  0.000001    0.000001    0.000000 )
       0.000000    0.000040    0.000000   (  0.000001    0.000000    0.000000 )
       0.000003    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003839    0.002724    0.002802   (  0.000104    0.000016    0.000007 )
       0.005011    0.003023    0.002182   (  0.000080    0.000012    0.000005 )
      -0.000954    0.004891   -0.002855   (  0.000084    0.000013    0.000005 )
   M - matrix:
       0.000025    0.000000    0.000000   (  0.000005    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 32 obs out of 32 (total:32,skipped:0) (100.00%)
    unit cell:
       3.95(4)  3.95(2)  5.54(4)       
      90.5(6)  95.7(8)  90.0(7)  
      V = 86(1) 
    unit cell:
       4.6(4)  3.626(4)  5.118(3)       
      90.0    90.3(6)   90.0      
      V = 86(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 31 (total:31,skipped:0) (12.90%)
    unit cell:
       3.95(4)  3.95(2)  5.54(4)       
      90.5(6)  95.7(8)  90.0(7)  
      V = 86(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 31 (total:31,skipped:0) (12.90%)
    unit cell:
       3.95(4)  3.95(2)  5.54(4)       
      90.5(6)  95.7(8)  90.0(7)  
      V = 86(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 31 (total:31,skipped:0) (12.90%)
    unit cell:
       3.95(4)  3.95(2)  5.54(4)       
      90.5(6)  95.7(8)  90.0(7)  
      V = 86(1) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 12.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 19.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 19.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 16.1%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 22.6%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.9%; starting indexation 12.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 31 (total:31,skipped:0) (12.90%)
    unit cell:
       3.95(4)  3.95(2)  5.54(4)       
      90.5(6)  95.7(8)  90.0(7)  
      V = 86(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 31 (total:31,skipped:0) (12.90%)
    unit cell:
       3.95(4)  3.95(2)  5.54(4)       
      90.5(6)  95.7(8)  90.0(7)  
      V = 86(1) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:17 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:17 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 136 peaks in the peak location table
136 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 11:36:17 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
44 peak differences on 21 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 1726738577!
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:   1 413(sub) 44(all), hR( 9, 8)    3.89    3.94    9.79  90.15  90.17 120.47 pr:     43.12, r:     129.37
UM TTTSOLUTION  2:   2 385(sub) 44(all), oI(19, 4)    3.93    5.56    4.36  89.52  89.18  90.21 pr:     47.62, r:      95.23
UM TTTSOLUTION  3:   3 432(sub) 44(all), oC(13, 4)    4.19    6.81    9.62  90.13  90.11  89.21 pr:    137.17, r:     274.35
UM TTTSOLUTION  4:   4 377(sub) 44(all), aP(31, 0)    3.98    6.82    8.88  74.56  78.59  74.79 pr:    222.34, r:     222.34
UM TTTSOLUTION  5:   5 391(sub) 44(all), aP(31, 0)    5.61    6.79   11.78  74.83  77.50  65.66 pr:    391.68, r:     391.68
UM TTTSOLUTION  6:   6 394(sub) 44(all), aP(31, 0)    6.77    6.83   10.45  83.89  88.90  80.71 pr:    474.06, r:     474.06
UM TTTSOLUTION  7:   7 368(sub) 44(all), aP(31, 0)    6.78    8.88   10.37  75.80  72.05  74.57 pr:    563.24, r:     563.24
Peak table: 500(sub) 44(all)
Best cell:   413 indexed, Niggli hR( 9, 8):     3.89     3.94     9.79    90.15    90.17   120.47 prim:     43.12, red:     129.37
UM TTTSOLUTION  1:   8 413(sub) 44(all), hR( 9, 8)    3.89    3.94    9.79  90.15  90.17 120.47 pr:     43.12, r:     129.37
UM TTTSOLUTION  2:   9 395(sub) 44(all), hR( 9, 8)    3.93    3.90   19.31  89.35  90.91 119.36 pr:     86.05, r:     258.15
UM TTTSOLUTION  3:  10 385(sub) 44(all), oI(19, 4)    3.93    5.56    4.36  89.52  89.18  90.21 pr:     47.62, r:      95.23
UM TTTSOLUTION  4:  11 432(sub) 44(all), oC(13, 4)    4.19    6.81    9.62  90.13  90.11  89.21 pr:    137.17, r:     274.35
UM TTTSOLUTION  5:  12 371(sub) 44(all), mC(28, 2)    5.61   12.60    6.65  89.52 113.22  89.00 pr:    216.15, r:     432.30
UM TTTSOLUTION  6:  13 402(sub) 44(all), mI(39, 2)    9.63    3.96   16.25  89.13 101.70  89.44 pr:    303.23, r:     606.46
UM TTTSOLUTION  7:  14 311(sub) 44(all), aP(31, 0)    4.05    5.84   10.46  76.98  80.90  85.48 pr:    238.01, r:     238.01
Peak table: 500(sub) 44(all)
Best cell:   413 indexed, Niggli hR( 9, 8):     3.89     3.94     9.79    90.15    90.17   120.47 prim:     43.12, red:     129.37
UM TTTSOLUTION  1:  15 413(sub) 44(all), hR( 9, 8)    3.89    3.94    9.79  90.15  90.17 120.47 pr:     43.12, r:     129.37
UM TTTSOLUTION  2:  16 395(sub) 44(all), hR( 9, 8)    3.93    3.90   19.31  89.35  90.91 119.36 pr:     86.05, r:     258.15
UM TTTSOLUTION  3:  17 361(sub) 44(all), tP(11, 6)    3.94    3.98   16.66  89.27  89.81  89.74 pr:    261.45, r:     261.45
UM TTTSOLUTION  4:  18 332(sub) 44(all), tP(11, 6)    3.94    4.02   16.66  89.42  89.80  89.63 pr:    263.80, r:     263.80
UM TTTSOLUTION  5:  19 385(sub) 44(all), oI(19, 4)    3.93    5.56    4.36  89.52  89.18  90.21 pr:     47.62, r:      95.23
UM TTTSOLUTION  6:  20 432(sub) 44(all), oC(13, 4)    4.19    6.81    9.62  90.13  90.11  89.21 pr:    137.17, r:     274.35
UM TTTSOLUTION  7:  21 405(sub) 44(all), oC(23, 4)    8.12   11.11    3.94  90.23  90.34  89.62 pr:    177.57, r:     355.15
Peak table: 500(sub) 44(all)
Best cell:   413 indexed, Niggli hR( 9, 8):     3.89     3.94     9.79    90.15    90.17   120.47 prim:     43.12, red:     129.37
UM TTTSOLUTION  1:  22 413(sub) 44(all), hR( 9, 8)    3.89    3.94    9.79  90.15  90.17 120.47 pr:     43.12, r:     129.37
UM TTTSOLUTION  2:  23 395(sub) 44(all), hR( 9, 8)    3.93    3.90   19.31  89.35  90.91 119.36 pr:     86.05, r:     258.15
UM TTTSOLUTION  3:  24 361(sub) 44(all), tP(11, 6)    3.94    3.98   16.66  89.27  89.81  89.74 pr:    261.45, r:     261.45
UM TTTSOLUTION  4:  25 332(sub) 44(all), tP(11, 6)    3.94    4.02   16.66  89.42  89.80  89.63 pr:    263.80, r:     263.80
UM TTTSOLUTION  5:  26 385(sub) 44(all), oI(19, 4)    3.93    5.56    4.36  89.52  89.18  90.21 pr:     47.62, r:      95.23
UM TTTSOLUTION  6:  27 432(sub) 44(all), oC(13, 4)    4.19    6.81    9.62  90.13  90.11  89.21 pr:    137.17, r:     274.35
UM TTTSOLUTION  7:  28 405(sub) 44(all), oC(23, 4)    8.12   11.11    3.94  90.23  90.34  89.62 pr:    177.57, r:     355.15
Peak table: 500(sub) 44(all)
Best cell:   413 indexed, Niggli hR( 9, 8):     3.89     3.94     9.79    90.15    90.17   120.47 prim:     43.12, red:     129.37
Make subset: 0.00008
Make T-vectors: 0.05986
Make unit cell: 0.07815
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:
      -0.000102   -0.005465    0.006888   (  0.000104    0.000016    0.000007 )
       0.000825   -0.005164   -0.002646   (  0.000080    0.000012    0.000005 )
       0.007773   -0.002100   -0.002162   (  0.000084    0.000013    0.000005 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000058   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.934(11)  3.93(2)  4.03(2)       
      60.1(6)    59.8(4)  60.1(5)  
      V = 44.1(3) 
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
      -0.000097   -0.005480    0.006835   (  0.000006    0.000010    0.000042 )
       0.000816   -0.005136   -0.002531   (  0.000007    0.000011    0.000050 )
       0.007777   -0.002118   -0.002252   (  0.000006    0.000010    0.000042 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000058   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.934(11)  3.93(2)  4.03(2)       
      60.1(6)    59.8(4)  60.1(5)  
      V = 44.1(3) 
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
      -0.000097   -0.005480    0.006835   (  0.000006    0.000010    0.000042 )
       0.000816   -0.005136   -0.002531   (  0.000007    0.000011    0.000050 )
       0.007777   -0.002118   -0.002252   (  0.000006    0.000010    0.000042 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000058   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.934(11)  3.93(2)  4.03(2)       
      60.1(6)    59.8(4)  60.1(5)  
      V = 44.1(3) 
Primitive unit cell refinement
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
      -0.000097   -0.005480    0.006835   (  0.000006    0.000010    0.000042 )
       0.000816   -0.005136   -0.002531   (  0.000007    0.000011    0.000050 )
       0.007777   -0.002118   -0.002252   (  0.000006    0.000010    0.000042 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000058   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.934(11)  3.93(2)  4.03(2)       
      60.1(6)    59.8(4)  60.1(5)  
      V = 44.1(3) 
UM DELTATTT INFO: Different cell selected after lattice reduction - mI(10) instead of hR(9)!
   No constraint
   UB - matrix:
       0.004046    0.002691   -0.002788   (  0.000044    0.000008    0.000003 )
      -0.004691    0.002976   -0.002160   (  0.000053    0.000009    0.000003 )
       0.000578    0.004948    0.002830   (  0.000044    0.000008    0.000003 )
   M - matrix:
       0.000039   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000041    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004046    0.002691   -0.002788   (  0.000044    0.000008    0.000003 )
      -0.004691    0.002976   -0.002160   (  0.000053    0.000009    0.000003 )
       0.000578    0.004948    0.002830   (  0.000044    0.000008    0.000003 )
   M - matrix:
       0.000033    0.000000    0.000000   (  0.000004    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
       4.03(2)  3.940(14)  5.55(2)       
      90.1(3)  91.0(4)    89.7(4)  
      V = 88.2(7) 
    unit cell:
       4.2(2)  3.845(4)  5.422(3)       
      90.0    90.5(6)   90.0      
      V = 88(5) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 36 (total:36,skipped:0) (11.11%)
    unit cell:
       4.03(2)  3.940(14)  5.55(2)       
      90.1(3)  91.0(4)    89.7(4)  
      V = 88.2(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 36 (total:36,skipped:0) (11.11%)
    unit cell:
       4.03(2)  3.940(14)  5.55(2)       
      90.1(3)  91.0(4)    89.7(4)  
      V = 88.2(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 36 (total:36,skipped:0) (11.11%)
    unit cell:
       4.03(2)  3.940(14)  5.55(2)       
      90.1(3)  91.0(4)    89.7(4)  
      V = 88.2(7) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 11.1%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 19.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 19.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 13.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 19.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 11.1%; starting indexation 11.1%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 36 (total:36,skipped:0) (11.11%)
    unit cell:
       4.03(2)  3.940(14)  5.55(2)       
      90.1(3)  91.0(4)    89.7(4)  
      V = 88.2(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 4 obs out of 36 (total:36,skipped:0) (11.11%)
    unit cell:
       4.03(2)  3.940(14)  5.55(2)       
      90.1(3)  91.0(4)    89.7(4)  
      V = 88.2(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:17 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:17 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 155 peaks in the peak location table
155 peak locations are merged to 40 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 40 unindexed peaks to the CrysAlis peak table (40 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:18 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
62 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 1726738578!
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:   1 343(sub) 62(all), tI(15, 7)    3.93    3.96    5.72  89.21  89.14  89.65 pr:     44.48, r:      88.96
UM TTTSOLUTION  2:   2 346(sub) 62(all), oI(42, 4)    3.93    5.71   11.89  90.82  90.41  89.34 pr:    133.16, r:     266.32
UM TTTSOLUTION  3:   3 315(sub) 62(all), mC(27, 2)    6.92    3.94    7.90  89.66 124.21  89.37 pr:     88.99, r:     177.97
UM TTTSOLUTION  4:   4 344(sub) 62(all), mC(17, 2)    6.84    4.03   13.61  89.24 109.09  89.71 pr:    177.47, r:     354.95
UM TTTSOLUTION  5:   5 348(sub) 62(all), aP(31, 0)    5.72    6.85    8.76  82.25  89.97  66.49 pr:    311.32, r:     311.32
UM TTTSOLUTION  6:   6 324(sub) 62(all), aP(44, 0)    6.90    6.97    7.91 107.89  90.72  98.06 pr:    358.31, r:     358.31
UM TTTSOLUTION  7:   7 341(sub) 62(all), aP(31, 0)    6.92    6.95    8.81  83.56  74.60  82.07 pr:    402.98, r:     402.98
Peak table: 500(sub) 62(all)
Best cell:   343 indexed, Niggli tI(15, 7):     3.93     3.96     5.72    89.21    89.14    89.65 prim:     44.48, red:      88.96
UM TTTSOLUTION  1:   8 413(sub) 62(all), tI(15, 7)    3.93    3.95    5.73  89.45  89.23  89.77 pr:     44.43, r:      88.86
UM TTTSOLUTION  2:   9 346(sub) 62(all), oI(42, 4)    3.93    5.71   11.89  90.82  90.41  89.34 pr:    133.16, r:     266.32
UM TTTSOLUTION  3:  10 315(sub) 62(all), mC(27, 2)    6.92    3.94    7.90  89.66 124.21  89.37 pr:     88.99, r:     177.97
UM TTTSOLUTION  4:  11 344(sub) 62(all), mC(17, 2)    6.84    4.03   13.61  89.24 109.09  89.71 pr:    177.47, r:     354.95
UM TTTSOLUTION  5:  12 348(sub) 62(all), aP(31, 0)    5.72    6.85    8.76  82.25  89.97  66.49 pr:    311.32, r:     311.32
UM TTTSOLUTION  6:  13 324(sub) 62(all), aP(44, 0)    6.90    6.97    7.91 107.89  90.72  98.06 pr:    358.31, r:     358.31
UM TTTSOLUTION  7:  14 341(sub) 62(all), aP(31, 0)    6.92    6.95    8.81  83.56  74.60  82.07 pr:    402.98, r:     402.98
Peak table: 500(sub) 62(all)
Best cell:   413 indexed, Niggli tI(15, 7):     3.93     3.95     5.73    89.45    89.23    89.77 prim:     44.43, red:      88.86
UM TTTSOLUTION  1:  15 474(sub) 62(all), tI(15, 7)    3.93    3.95    5.68  89.58  89.36  89.73 pr:     44.09, r:      88.17
UM TTTSOLUTION  2:  16 436(sub) 62(all), oI(42, 4)    3.93    5.72   11.89  90.90  90.52  89.04 pr:    133.73, r:     267.45
UM TTTSOLUTION  3:  17 447(sub) 62(all), mC(10, 2)    6.84    4.04    6.80  90.72 109.12  90.50 pr:     88.94, r:     177.88
UM TTTSOLUTION  4:  18 422(sub) 62(all), mC(39, 2)   13.25    3.94    6.91  89.42  98.66  89.13 pr:    178.01, r:     356.02
UM TTTSOLUTION  5:  19 407(sub) 62(all), mI(20, 2)    5.74    8.81    8.87  90.62  91.72  89.79 pr:    224.12, r:     448.25
UM TTTSOLUTION  6:  20 385(sub) 62(all), mC(30, 2)    6.84   12.21    6.80  89.87 109.21  89.29 pr:    268.14, r:     536.29
UM TTTSOLUTION  7:  21 368(sub) 62(all), mC(39, 2)   13.25    3.93   12.01  90.54  96.93  89.27 pr:    310.40, r:     620.80
Peak table: 500(sub) 62(all)
Best cell:   474 indexed, Niggli tI(15, 7):     3.93     3.95     5.68    89.58    89.36    89.73 prim:     44.09, red:      88.17
UM TTTSOLUTION  1:  22 474(sub) 62(all), tI(15, 7)    3.93    3.95    5.68  89.58  89.36  89.73 pr:     44.09, r:      88.17
UM TTTSOLUTION  2:  23 416(sub) 62(all), hR( 9, 8)    3.96    3.97   19.31  90.96  90.20 119.15 pr:     88.42, r:     265.26
UM TTTSOLUTION  3:  24 436(sub) 62(all), oI(42, 4)    3.93    5.72   11.89  90.90  90.52  89.04 pr:    133.73, r:     267.45
UM TTTSOLUTION  4:  25 422(sub) 62(all), mC(39, 2)   13.25    3.94    6.91  89.42  98.66  89.13 pr:    178.01, r:     356.02
UM TTTSOLUTION  5:  26 407(sub) 62(all), mI(20, 2)    5.74    8.81    8.87  90.62  91.72  89.79 pr:    224.12, r:     448.25
UM TTTSOLUTION  6:  27 385(sub) 62(all), mC(30, 2)    6.84   12.21    6.80  89.87 109.21  89.29 pr:    268.14, r:     536.29
UM TTTSOLUTION  7:  28 368(sub) 62(all), mC(39, 2)   13.25    3.93   12.01  90.54  96.93  89.27 pr:    310.40, r:     620.80
Peak table: 500(sub) 62(all)
Best cell:   474 indexed, Niggli tI(15, 7):     3.93     3.95     5.68    89.58    89.36    89.73 prim:     44.09, red:      88.17
UM TTTSOLUTION  1:  29 474(sub) 62(all), tI(15, 7)    3.93    3.95    5.68  89.58  89.36  89.73 pr:     44.09, r:      88.17
UM TTTSOLUTION  2:  30 416(sub) 62(all), hR( 9, 8)    3.96    3.97   19.31  90.96  90.20 119.15 pr:     88.42, r:     265.26
UM TTTSOLUTION  3:  31 436(sub) 62(all), oI(42, 4)    3.93    5.72   11.89  90.90  90.52  89.04 pr:    133.73, r:     267.45
UM TTTSOLUTION  4:  32 422(sub) 62(all), mC(39, 2)   13.25    3.94    6.91  89.42  98.66  89.13 pr:    178.01, r:     356.02
UM TTTSOLUTION  5:  33 407(sub) 62(all), mI(20, 2)    5.74    8.81    8.87  90.62  91.72  89.79 pr:    224.12, r:     448.25
UM TTTSOLUTION  6:  34 385(sub) 62(all), mC(30, 2)    6.84   12.21    6.80  89.87 109.21  89.29 pr:    268.14, r:     536.29
UM TTTSOLUTION  7:  35 368(sub) 62(all), mC(39, 2)   13.25    3.93   12.01  90.54  96.93  89.27 pr:    310.40, r:     620.80
Peak table: 500(sub) 62(all)
Best cell:   474 indexed, Niggli tI(15, 7):     3.93     3.95     5.68    89.58    89.36    89.73 prim:     44.09, red:      88.17
UM TTTSOLUTION  1:  36 474(sub) 62(all), tI(15, 7)    3.93    3.95    5.68  89.58  89.36  89.73 pr:     44.09, r:      88.17
UM TTTSOLUTION  2:  37 416(sub) 62(all), hR( 9, 8)    3.96    3.97   19.31  90.96  90.20 119.15 pr:     88.42, r:     265.26
UM TTTSOLUTION  3:  38 436(sub) 62(all), oI(42, 4)    3.93    5.72   11.89  90.90  90.52  89.04 pr:    133.73, r:     267.45
UM TTTSOLUTION  4:  39 422(sub) 62(all), mC(39, 2)   13.25    3.94    6.91  89.42  98.66  89.13 pr:    178.01, r:     356.02
UM TTTSOLUTION  5:  40 407(sub) 62(all), mI(20, 2)    5.74    8.81    8.87  90.62  91.72  89.79 pr:    224.12, r:     448.25
UM TTTSOLUTION  6:  41 385(sub) 62(all), mC(30, 2)    6.84   12.21    6.80  89.87 109.21  89.29 pr:    268.14, r:     536.29
UM TTTSOLUTION  7:  42 368(sub) 62(all), mC(39, 2)   13.25    3.93   12.01  90.54  96.93  89.27 pr:    310.40, r:     620.80
Peak table: 500(sub) 62(all)
Best cell:   474 indexed, Niggli tI(15, 7):     3.93     3.95     5.68    89.58    89.36    89.73 prim:     44.09, red:      88.17
Make subset: 0.00008
Make T-vectors: 0.10721
Make unit cell: 0.12582
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
   UB - matrix:
       0.001411    0.006976   -0.001531   (  0.000044    0.000008    0.000003 )
      -0.006759   -0.002450    0.007567   (  0.000053    0.000009    0.000003 )
       0.003473   -0.002188    0.004294   (  0.000044    0.000008    0.000003 )
   M - matrix:
       0.000059    0.000018   -0.000037   (  0.000000    0.000000    0.000000 )
       0.000018    0.000059   -0.000038   (  0.000000    0.000000    0.000000 )
      -0.000037   -0.000038    0.000077   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.94(2)  3.958(17)  3.95(2)       
      60.3(5)  60.8(5)    89.4(4)  
      V = 44.5(4) 
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
   UB - matrix:
       0.001371    0.006936   -0.001479   (  0.000025    0.000024    0.000029 )
      -0.006706   -0.002402    0.007509   (  0.000031    0.000030    0.000036 )
       0.003444   -0.002218    0.004327   (  0.000029    0.000028    0.000034 )
   M - matrix:
       0.000059    0.000018   -0.000037   (  0.000000    0.000000    0.000000 )
       0.000018    0.000059   -0.000038   (  0.000000    0.000000    0.000000 )
      -0.000037   -0.000038    0.000077   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.94(2)  3.958(17)  3.95(2)       
      60.3(5)  60.8(5)    89.4(4)  
      V = 44.5(4) 
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
   UB - matrix:
       0.001371    0.006936   -0.001479   (  0.000025    0.000024    0.000029 )
      -0.006706   -0.002402    0.007509   (  0.000031    0.000030    0.000036 )
       0.003444   -0.002218    0.004327   (  0.000029    0.000028    0.000034 )
   M - matrix:
       0.000059    0.000018   -0.000037   (  0.000000    0.000000    0.000000 )
       0.000018    0.000059   -0.000038   (  0.000000    0.000000    0.000000 )
      -0.000037   -0.000038    0.000077   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.94(2)  3.958(17)  3.95(2)       
      60.3(5)  60.8(5)    89.4(4)  
      V = 44.5(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
   UB - matrix:
       0.001371    0.006936   -0.001479   (  0.000025    0.000024    0.000029 )
      -0.006706   -0.002402    0.007509   (  0.000031    0.000030    0.000036 )
       0.003444   -0.002218    0.004327   (  0.000029    0.000028    0.000034 )
   M - matrix:
       0.000059    0.000018   -0.000037   (  0.000000    0.000000    0.000000 )
       0.000018    0.000059   -0.000038   (  0.000000    0.000000    0.000000 )
      -0.000037   -0.000038    0.000077   (  0.000000    0.000000    0.000001 )
    unit cell:
       3.94(2)  3.958(17)  3.95(2)       
      60.3(5)  60.8(5)    89.4(4)  
      V = 44.5(4) 
   No constraint
   UB - matrix:
      -0.000632   -0.006196   -0.000739   (  0.000011    0.000010    0.000014 )
       0.002951   -0.001352    0.003754   (  0.000013    0.000012    0.000018 )
      -0.005608    0.000054    0.002164   (  0.000013    0.000011    0.000017 )
   M - matrix:
       0.000041   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000000    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000632   -0.006196   -0.000739   (  0.000011    0.000010    0.000014 )
       0.002951   -0.001352    0.003754   (  0.000013    0.000012    0.000018 )
      -0.005608    0.000054    0.002164   (  0.000013    0.000011    0.000017 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 62 obs out of 62 (total:62,skipped:0) (100.00%)
    unit cell:
       3.942(11)  3.958(7)  5.712(19)       
      89.2(2)    88.8(2)   89.44(18)  
      V = 89.1(4) 
    unit cell:
       3.9668(8)  3.9668(8)  5.662(11)       
      90.0       90.0       90.0       
      V = 89.10(18) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 40 (total:40,skipped:0) (15.00%)
    unit cell:
       3.942(11)  3.958(7)  5.712(19)       
      89.2(2)    88.8(2)   89.44(18)  
      V = 89.1(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 40 (total:40,skipped:0) (15.00%)
    unit cell:
       3.942(11)  3.958(7)  5.712(19)       
      89.2(2)    88.8(2)   89.44(18)  
      V = 89.1(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 40 (total:40,skipped:0) (15.00%)
    unit cell:
       3.942(11)  3.958(7)  5.712(19)       
      89.2(2)    88.8(2)   89.44(18)  
      V = 89.1(4) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 12.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 22.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 25.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 22.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.5%; starting indexation 12.5%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 40 (total:40,skipped:0) (12.50%)
    unit cell:
       3.942(11)  3.958(7)  5.712(19)       
      89.2(2)    88.8(2)   89.44(18)  
      V = 89.1(4) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 40 (total:40,skipped:0) (12.50%)
    unit cell:
       3.942(11)  3.958(7)  5.712(19)       
      89.2(2)    88.8(2)   89.44(18)  
      V = 89.1(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:18 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:18 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 167 peaks in the peak location table
167 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 11:36:18 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
44 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 1726738578!
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) 44(all), cF( 1,12)    5.55    5.63    5.58  90.36  89.40  90.19 pr:     43.64, r:     174.56
UM TTTSOLUTION  2:   2 409(sub) 44(all), aP(31, 0)    3.97    3.97    6.79  73.89  88.69  60.99 pr:     89.22, r:      89.22
UM TTTSOLUTION  3:   3 391(sub) 44(all), aP(31, 0)    4.00    5.56   10.50  76.21  81.56  89.77 pr:    224.41, r:     224.41
UM TTTSOLUTION  4:   4 462(sub) 42(all), tI(15, 7)    3.93    3.95   16.93  89.66  89.56  89.66 pr:    131.43, r:     262.87
UM TTTSOLUTION  5:   5 378(sub) 42(all), mC(10, 2)    5.57    5.55   11.74  89.73  91.71  90.90 pr:    181.31, r:     362.63
Peak table: 500(sub) 44(all)
Best cell:   438 indexed, Niggli cF( 1,12):     5.55     5.63     5.58    90.36    89.40    90.19 prim:     43.64, red:     174.56
UM TTTSOLUTION  1:   6 438(sub) 44(all), cF( 1,12)    5.55    5.63    5.58  90.36  89.40  90.19 pr:     43.64, r:     174.56
UM TTTSOLUTION  2:   7 343(sub) 44(all), oP(32, 3)    4.00    5.56    7.91  89.59  89.04  89.88 pr:    176.04, r:     176.04
UM TTTSOLUTION  3:   8 394(sub) 42(all), hR( 9, 8)    3.92    3.97   19.41  90.64  90.16 119.08 pr:     87.99, r:     263.97
UM TTTSOLUTION  4:   9 462(sub) 42(all), tI(15, 7)    3.93    3.95   16.93  89.66  89.56  89.66 pr:    131.43, r:     262.87
UM TTTSOLUTION  5:  10 417(sub) 42(all), oC(40, 4)    5.60   16.91    5.56  89.92  89.62  90.56 pr:    262.84, r:     525.68
UM TTTSOLUTION  6:  11 386(sub) 42(all), mI(37, 2)    7.98    5.59   20.11  89.43 100.25  89.61 pr:    440.88, r:     881.77
UM TTTSOLUTION  7:  12 408(sub) 36(all), tI(15, 7)    3.93    3.95   28.45  89.73  89.33  89.83 pr:    220.38, r:     440.76
Peak table: 500(sub) 44(all)
Best cell:   438 indexed, Niggli cF( 1,12):     5.55     5.63     5.58    90.36    89.40    90.19 prim:     43.64, red:     174.56
UM TTTSOLUTION  1:  13 438(sub) 44(all), cF( 1,12)    5.55    5.63    5.58  90.36  89.40  90.19 pr:     43.64, r:     174.56
UM TTTSOLUTION  2:  14 463(sub) 44(all), hR( 9, 8)    3.91    3.96   19.49  90.65  90.21 119.47 pr:     87.58, r:     262.74
UM TTTSOLUTION  3:  15 393(sub) 44(all), oC(23, 4)    7.97   11.11    3.95  89.65  90.70  89.80 pr:    175.16, r:     350.32
UM TTTSOLUTION  4:  16 462(sub) 42(all), tI(15, 7)    3.93    3.95   16.93  89.66  89.56  89.66 pr:    131.43, r:     262.87
UM TTTSOLUTION  5:  17 417(sub) 42(all), oC(40, 4)    5.60   16.91    5.56  89.92  89.62  90.56 pr:    262.84, r:     525.68
UM TTTSOLUTION  6:  18 386(sub) 42(all), mI(37, 2)    7.98    5.59   20.11  89.43 100.25  89.61 pr:    440.88, r:     881.77
UM TTTSOLUTION  7:  19 408(sub) 36(all), tI(15, 7)    3.93    3.95   28.45  89.73  89.33  89.83 pr:    220.38, r:     440.76
Peak table: 500(sub) 44(all)
Best cell:   438 indexed, Niggli cF( 1,12):     5.55     5.63     5.58    90.36    89.40    90.19 prim:     43.64, red:     174.56
UM TTTSOLUTION  1:  20 438(sub) 44(all), cF( 1,12)    5.55    5.63    5.58  90.36  89.40  90.19 pr:     43.64, r:     174.56
UM TTTSOLUTION  2:  21 463(sub) 44(all), hR( 9, 8)    3.91    3.96   19.49  90.65  90.21 119.47 pr:     87.58, r:     262.74
UM TTTSOLUTION  3:  22 448(sub) 44(all), oC(13, 4)    5.55    5.56   11.53  89.46  90.89  89.78 pr:    178.05, r:     356.11
UM TTTSOLUTION  4:  23 462(sub) 42(all), tI(15, 7)    3.93    3.95   16.93  89.66  89.56  89.66 pr:    131.43, r:     262.87
UM TTTSOLUTION  5:  24 417(sub) 42(all), oC(40, 4)    5.60   16.91    5.56  89.92  89.62  90.56 pr:    262.84, r:     525.68
UM TTTSOLUTION  6:  25 386(sub) 42(all), mI(37, 2)    7.98    5.59   20.11  89.43 100.25  89.61 pr:    440.88, r:     881.77
UM TTTSOLUTION  7:  26 408(sub) 36(all), tI(15, 7)    3.93    3.95   28.45  89.73  89.33  89.83 pr:    220.38, r:     440.76
Peak table: 500(sub) 44(all)
Best cell:   438 indexed, Niggli cF( 1,12):     5.55     5.63     5.58    90.36    89.40    90.19 prim:     43.64, red:     174.56
Make subset: 0.00008
Make T-vectors: 0.08428
Make unit cell: 0.08474
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:
      -0.000110   -0.001513   -0.006963   (  0.000011    0.000010    0.000014 )
       0.000811    0.007657    0.002525   (  0.000013    0.000012    0.000018 )
       0.007771    0.004309    0.002204   (  0.000013    0.000011    0.000017 )
   M - matrix:
       0.000061    0.000039    0.000019   (  0.000000    0.000000    0.000000 )
       0.000039    0.000078    0.000039   (  0.000000    0.000001    0.000000 )
       0.000019    0.000039    0.000060   (  0.000000    0.000000    0.000001 )
    unit cell:
        3.911(15)  3.98(3)   3.94(2)       
      119.5(7)    89.9(4)  119.8(6)  
      V = 43.9(4) 
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
      -0.000112   -0.001563   -0.007005   (  0.000005    0.000041    0.000034 )
       0.000806    0.007561    0.002445   (  0.000007    0.000051    0.000042 )
       0.007767    0.004240    0.002146   (  0.000007    0.000049    0.000040 )
   M - matrix:
       0.000061    0.000039    0.000019   (  0.000000    0.000000    0.000000 )
       0.000039    0.000078    0.000039   (  0.000000    0.000001    0.000000 )
       0.000019    0.000039    0.000060   (  0.000000    0.000000    0.000001 )
    unit cell:
        3.911(15)  3.98(3)   3.94(2)       
      119.5(7)    89.9(4)  119.8(6)  
      V = 43.9(4) 
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
      -0.000112   -0.001563   -0.007005   (  0.000005    0.000041    0.000034 )
       0.000806    0.007561    0.002445   (  0.000007    0.000051    0.000042 )
       0.007767    0.004240    0.002146   (  0.000007    0.000049    0.000040 )
   M - matrix:
       0.000061    0.000039    0.000019   (  0.000000    0.000000    0.000000 )
       0.000039    0.000078    0.000039   (  0.000000    0.000001    0.000000 )
       0.000019    0.000039    0.000060   (  0.000000    0.000000    0.000001 )
    unit cell:
        3.911(15)  3.98(3)   3.94(2)       
      119.5(7)    89.9(4)  119.8(6)  
      V = 43.9(4) 
Primitive unit cell refinement
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
   UB - matrix:
      -0.000112   -0.001563   -0.007005   (  0.000005    0.000041    0.000034 )
       0.000806    0.007561    0.002445   (  0.000007    0.000051    0.000042 )
       0.007767    0.004240    0.002146   (  0.000007    0.000049    0.000040 )
   M - matrix:
       0.000061    0.000039    0.000019   (  0.000000    0.000000    0.000000 )
       0.000039    0.000078    0.000039   (  0.000000    0.000001    0.000000 )
       0.000019    0.000039    0.000060   (  0.000000    0.000000    0.000001 )
    unit cell:
        3.911(15)  3.98(3)   3.94(2)       
      119.5(7)    89.9(4)  119.8(6)  
      V = 43.9(4) 
   No constraint
   UB - matrix:
       0.002777   -0.000782    0.003446   (  0.000002    0.000021    0.000015 )
       0.002155    0.003780   -0.000820   (  0.000003    0.000025    0.000019 )
      -0.002837    0.002120    0.002811   (  0.000003    0.000024    0.000018 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002777   -0.000782    0.003446   (  0.000002    0.000021    0.000015 )
       0.002155    0.003780   -0.000820   (  0.000003    0.000025    0.000019 )
      -0.002837    0.002120    0.002811   (  0.000003    0.000024    0.000018 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 44 obs out of 44 (total:44,skipped:0) (100.00%)
    unit cell:
       5.56(2)  5.70(3)  5.551(17)       
      90.5(3)  89.5(3)  89.9(3)    
      V = 176(1) 
    unit cell:
       5.6020(13)  5.6020(13)  5.6020(13)       
      90.0        90.0        90.0        
      V = 175.80(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 41 (total:41,skipped:0) (12.20%)
    unit cell:
       5.56(2)  5.70(3)  5.551(17)       
      90.5(3)  89.5(3)  89.9(3)    
      V = 176(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 41 (total:41,skipped:0) (12.20%)
    unit cell:
       5.56(2)  5.70(3)  5.551(17)       
      90.5(3)  89.5(3)  89.9(3)    
      V = 176(1) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 5 obs out of 41 (total:41,skipped:0) (12.20%)
    unit cell:
       5.56(2)  5.70(3)  5.551(17)       
      90.5(3)  89.5(3)  89.9(3)    
      V = 176(1) 
AUTO INFO: Searching xy origin...
   No constraint
   UB - matrix:
       0.002777   -0.000782    0.003446   (  0.000002    0.000021    0.000015 )
       0.002155    0.003780   -0.000820   (  0.000003    0.000025    0.000019 )
      -0.002837    0.002120    0.002811   (  0.000003    0.000024    0.000018 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002777   -0.000782    0.003446   (  0.000002    0.000021    0.000015 )
       0.002155    0.003780   -0.000820   (  0.000003    0.000025    0.000019 )
      -0.002837    0.002120    0.002811   (  0.000003    0.000024    0.000018 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 41 (total:41,skipped:0) (21.95%)
    unit cell:
       5.56(2)  5.70(3)  5.551(17)       
      90.5(3)  89.5(3)  89.9(3)    
      V = 176(1) 
    unit cell:
       5.602(12)  5.602(12)  5.602(12)       
      90.0       90.0       90.0       
      V = 175.8(6) 
   No constraint
   UB - matrix:
       0.002777   -0.000782    0.003446   (  0.000002    0.000021    0.000015 )
       0.002155    0.003780   -0.000820   (  0.000003    0.000025    0.000019 )
      -0.002837    0.002120    0.002811   (  0.000003    0.000024    0.000018 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002777   -0.000782    0.003446   (  0.000002    0.000021    0.000015 )
       0.002155    0.003780   -0.000820   (  0.000003    0.000025    0.000019 )
      -0.002837    0.002120    0.002811   (  0.000003    0.000024    0.000018 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 41 (total:41,skipped:0) (21.95%)
    unit cell:
       5.56(2)  5.70(3)  5.551(17)       
      90.5(3)  89.5(3)  89.9(3)    
      V = 176(1) 
    unit cell:
       5.602(12)  5.602(12)  5.602(12)       
      90.0       90.0       90.0       
      V = 175.8(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:19 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:19 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 196 peaks in the peak location table
196 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 11:36:19 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
52 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 1726738579!
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) 52(all), cF( 1,12)    5.59    5.56    5.59  90.21  90.15  90.23 pr:     43.41, r:     173.63
UM TTTSOLUTION  2:   2 428(sub) 52(all), hP(12, 9)    3.93    3.94    9.67  90.07  90.21 119.62 pr:    130.12, r:     130.12
UM TTTSOLUTION  3:   3 390(sub) 52(all), tI(15, 7)    8.83    8.84   16.69  89.96  89.90  90.70 pr:    651.50, r:    1303.01
UM TTTSOLUTION  4:   4 338(sub) 52(all), oC(23, 4)   11.18   15.74    3.94  89.77  90.23  89.65 pr:    346.86, r:     693.73
UM TTTSOLUTION  5:   5 398(sub) 52(all), oI(19, 4)    3.94   16.68   11.88  89.78  89.41  90.25 pr:    390.81, r:     781.61
UM TTTSOLUTION  6:   6 395(sub) 52(all), oI(19, 4)    5.56   16.69   11.21  90.01  89.39  90.06 pr:    520.36, r:    1040.72
UM TTTSOLUTION  7:   7 422(sub) 52(all), mI(27, 2)    9.67    3.97   11.78  89.83 105.82  90.24 pr:    217.58, r:     435.15
Peak table: 500(sub) 52(all)
Best cell:   418 indexed, Niggli cF( 1,12):     5.59     5.56     5.59    90.21    90.15    90.23 prim:     43.41, red:     173.63
UM TTTSOLUTION  1:   8 461(sub) 52(all), cF( 1,12)    5.58    5.58    5.56  90.36  89.94  89.96 pr:     43.30, r:     173.21
UM TTTSOLUTION  2:   9 428(sub) 52(all), hP(12, 9)    3.93    3.94    9.67  90.07  90.21 119.62 pr:    130.12, r:     130.12
UM TTTSOLUTION  3:  10 411(sub) 52(all), hR( 4, 8)   10.39   10.42    9.67  90.12  89.86 119.69 pr:    303.17, r:     909.50
UM TTTSOLUTION  4:  11 419(sub) 52(all), tI(18, 7)    8.83    8.79    5.58  89.62  89.81  90.13 pr:    216.65, r:     433.30
UM TTTSOLUTION  5:  12 390(sub) 52(all), tI(15, 7)    8.83    8.84   16.69  89.96  89.90  90.70 pr:    651.50, r:    1303.01
UM TTTSOLUTION  6:  13 325(sub) 52(all), oF(16, 5)    7.85   11.18   15.82  90.15  90.31  89.90 pr:    347.13, r:    1388.51
UM TTTSOLUTION  7:  14 398(sub) 52(all), oI(19, 4)    3.94   16.68   11.88  89.78  89.41  90.25 pr:    390.81, r:     781.61
Peak table: 500(sub) 52(all)
Best cell:   461 indexed, Niggli cF( 1,12):     5.58     5.58     5.56    90.36    89.94    89.96 prim:     43.30, red:     173.21
UM TTTSOLUTION  1:  15 461(sub) 52(all), cF( 1,12)    5.58    5.58    5.56  90.36  89.94  89.96 pr:     43.30, r:     173.21
UM TTTSOLUTION  2:  16 428(sub) 52(all), hP(12, 9)    3.93    3.94    9.67  90.07  90.21 119.62 pr:    130.12, r:     130.12
UM TTTSOLUTION  3:  17 411(sub) 52(all), hR( 4, 8)   10.39   10.42    9.67  90.12  89.86 119.69 pr:    303.17, r:     909.50
UM TTTSOLUTION  4:  18 419(sub) 52(all), tI(18, 7)    8.83    8.79    5.58  89.62  89.81  90.13 pr:    216.65, r:     433.30
UM TTTSOLUTION  5:  19 390(sub) 52(all), tI(15, 7)    8.83    8.84   16.69  89.96  89.90  90.70 pr:    651.50, r:    1303.01
UM TTTSOLUTION  6:  20 325(sub) 52(all), oF(16, 5)    7.85   11.18   15.82  90.15  90.31  89.90 pr:    347.13, r:    1388.51
UM TTTSOLUTION  7:  21 398(sub) 52(all), oI(42, 4)    3.95    6.86   19.15  90.52  90.37  90.05 pr:    259.39, r:     518.77
Peak table: 500(sub) 52(all)
Best cell:   461 indexed, Niggli cF( 1,12):     5.58     5.58     5.56    90.36    89.94    89.96 prim:     43.30, red:     173.21
UM TTTSOLUTION  1:  22 461(sub) 52(all), cF( 1,12)    5.58    5.58    5.56  90.36  89.94  89.96 pr:     43.30, r:     173.21
UM TTTSOLUTION  2:  23 428(sub) 52(all), hP(12, 9)    3.93    3.94    9.67  90.07  90.21 119.62 pr:    130.12, r:     130.12
UM TTTSOLUTION  3:  24 411(sub) 52(all), hR( 4, 8)   10.39   10.42    9.67  90.12  89.86 119.69 pr:    303.17, r:     909.50
UM TTTSOLUTION  4:  25 419(sub) 52(all), tI(18, 7)    8.83    8.79    5.58  89.62  89.81  90.13 pr:    216.65, r:     433.30
UM TTTSOLUTION  5:  26 390(sub) 52(all), tI(15, 7)    8.83    8.84   16.69  89.96  89.90  90.70 pr:    651.50, r:    1303.01
UM TTTSOLUTION  6:  27 325(sub) 52(all), oF(16, 5)    7.85   11.18   15.82  90.15  90.31  89.90 pr:    347.13, r:    1388.51
UM TTTSOLUTION  7:  28 457(sub) 52(all), oI(42, 4)    3.93    6.84   19.39  90.34  90.40  89.86 pr:    260.65, r:     521.30
Peak table: 500(sub) 52(all)
Best cell:   461 indexed, Niggli cF( 1,12):     5.58     5.58     5.56    90.36    89.94    89.96 prim:     43.30, red:     173.21
UM TTTSOLUTION  1:  29 461(sub) 52(all), cF( 1,12)    5.58    5.58    5.56  90.36  89.94  89.96 pr:     43.30, r:     173.21
UM TTTSOLUTION  2:  30 428(sub) 52(all), hP(12, 9)    3.93    3.94    9.67  90.07  90.21 119.62 pr:    130.12, r:     130.12
UM TTTSOLUTION  3:  31 411(sub) 52(all), hR( 4, 8)   10.39   10.42    9.67  90.12  89.86 119.69 pr:    303.17, r:     909.50
UM TTTSOLUTION  4:  32 419(sub) 52(all), tI(18, 7)    8.83    8.79    5.58  89.62  89.81  90.13 pr:    216.65, r:     433.30
UM TTTSOLUTION  5:  33 390(sub) 52(all), tI(15, 7)    8.83    8.84   16.69  89.96  89.90  90.70 pr:    651.50, r:    1303.01
UM TTTSOLUTION  6:  34 325(sub) 52(all), oF(16, 5)    7.85   11.18   15.82  90.15  90.31  89.90 pr:    347.13, r:    1388.51
UM TTTSOLUTION  7:  35 457(sub) 52(all), oI(42, 4)    3.93    6.84   19.39  90.34  90.40  89.86 pr:    260.65, r:     521.30
Peak table: 500(sub) 52(all)
Best cell:   461 indexed, Niggli cF( 1,12):     5.58     5.58     5.56    90.36    89.94    89.96 prim:     43.30, red:     173.21
Make subset: 0.00008
Make T-vectors: 0.09942
Make unit cell: 0.10752
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:
       0.006885    0.006995    0.005446   (  0.000002    0.000021    0.000015 )
      -0.001746   -0.002560    0.005139   (  0.000003    0.000025    0.000019 )
       0.005516   -0.002260    0.002119   (  0.000003    0.000024    0.000018 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.923(19)   3.947(17)   3.955(10)       
      90.6(3)    119.8(4)    119.6(5)    
      V = 43.5(3) 
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
       0.006897    0.007009    0.005441   (  0.000020    0.000023    0.000005 )
      -0.001710   -0.002524    0.005134   (  0.000026    0.000030    0.000007 )
       0.005547   -0.002225    0.002111   (  0.000028    0.000032    0.000007 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.923(19)   3.947(17)   3.955(10)       
      90.6(3)    119.8(4)    119.6(5)    
      V = 43.5(3) 
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
       0.006897    0.007009    0.005441   (  0.000020    0.000023    0.000005 )
      -0.001710   -0.002524    0.005134   (  0.000026    0.000030    0.000007 )
       0.005547   -0.002225    0.002111   (  0.000028    0.000032    0.000007 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.923(19)   3.947(17)   3.955(10)       
      90.6(3)    119.8(4)    119.6(5)    
      V = 43.5(3) 
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:
       0.006897    0.007009    0.005441   (  0.000020    0.000023    0.000005 )
      -0.001710   -0.002524    0.005134   (  0.000026    0.000030    0.000007 )
       0.005547   -0.002225    0.002111   (  0.000028    0.000032    0.000007 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.923(19)   3.947(17)   3.955(10)       
      90.6(3)    119.8(4)    119.6(5)    
      V = 43.5(3) 
   No constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
    unit cell:
       5.616(19)  5.569(12)  5.560(14)       
      89.7(2)    90.1(2)    89.9(2)    
      V = 173.9(8) 
    unit cell:
       5.5814(11)  5.5814(11)  5.5814(11)       
      90.0        90.0        90.0        
      V = 173.87(6) 
   No constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 47 (total:47,skipped:0) (19.15%)
    unit cell:
       5.616(19)  5.569(12)  5.560(14)       
      89.7(2)    90.1(2)    89.9(2)    
      V = 173.9(8) 
    unit cell:
       5.581(9)  5.581(9)  5.581(9)       
      90.0      90.0      90.0      
      V = 173.9(5) 
   No constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 47 (total:47,skipped:0) (19.15%)
    unit cell:
       5.616(19)  5.569(12)  5.560(14)       
      89.7(2)    90.1(2)    89.9(2)    
      V = 173.9(8) 
    unit cell:
       5.581(9)  5.581(9)  5.581(9)       
      90.0      90.0      90.0      
      V = 173.9(5) 
   No constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 47 (total:47,skipped:0) (19.15%)
    unit cell:
       5.616(19)  5.569(12)  5.560(14)       
      89.7(2)    90.1(2)    89.9(2)    
      V = 173.9(8) 
    unit cell:
       5.581(9)  5.581(9)  5.581(9)       
      90.0      90.0      90.0      
      V = 173.9(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 12.8%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 25.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 25.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 23.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 25.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.8%; starting indexation 12.8%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

   No constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 47 (total:47,skipped:0) (14.89%)
    unit cell:
       5.616(19)  5.569(12)  5.560(14)       
      89.7(2)    90.1(2)    89.9(2)    
      V = 173.9(8) 
    unit cell:
       5.58142(9)  5.58142(9)  5.58142(9)       
      90.0        90.0        90.0        
      V = 173.874(5) 
   No constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000784   -0.003449   -0.002776   (  0.000014    0.000010    0.000001 )
       0.003829    0.000855   -0.002160   (  0.000018    0.000013    0.000002 )
       0.002168   -0.002774    0.002830   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 47 (total:47,skipped:0) (14.89%)
    unit cell:
       5.616(19)  5.569(12)  5.560(14)       
      89.7(2)    90.1(2)    89.9(2)    
      V = 173.9(8) 
    unit cell:
       5.58142(9)  5.58142(9)  5.58142(9)       
      90.0        90.0        90.0        
      V = 173.874(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:20 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:20 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 205 peaks in the peak location table
205 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 11:36:20 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
52 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 1726738580!
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:   1 421(sub) 52(all), cF( 1,12)    5.66    5.57    5.56  89.95  90.76  90.44 pr:     43.89, r:     175.57
UM TTTSOLUTION  2:   2 355(sub) 52(all), tI(18, 7)    8.76    8.78    5.70  89.36  90.16  90.35 pr:    219.16, r:     438.32
UM TTTSOLUTION  3:   3 393(sub) 52(all), mC(39, 2)   13.11    3.95    6.87  90.52 100.78  89.78 pr:    174.70, r:     349.39
UM TTTSOLUTION  4:   4 348(sub) 52(all), mC(39, 2)   12.45    5.61    7.86  90.30 108.41  89.49 pr:    260.45, r:     520.90
UM TTTSOLUTION  5:   5 347(sub) 52(all), aP(44, 0)    6.81    6.85    7.90  90.49 106.64  99.78 pr:    347.17, r:     347.17
UM TTTSOLUTION  6:   6 353(sub) 52(all), aP(31, 0)    6.82    6.83    8.83  83.15  75.27  80.37 pr:    390.60, r:     390.60
UM TTTSOLUTION  7:   7 345(sub) 52(all), aP(44, 0)    6.91    8.01    8.77 103.49  96.58 108.18 pr:    438.80, r:     438.80
Peak table: 500(sub) 52(all)
Best cell:   421 indexed, Niggli cF( 1,12):     5.66     5.57     5.56    89.95    90.76    90.44 prim:     43.89, red:     175.57
UM TTTSOLUTION  1:   8 469(sub) 52(all), cF( 1,12)    5.56    5.60    5.57  90.05  89.73  90.20 pr:     43.36, r:     173.42
UM TTTSOLUTION  2:   9 355(sub) 52(all), tI(18, 7)    8.76    8.78    5.70  89.36  90.16  90.35 pr:    219.16, r:     438.32
UM TTTSOLUTION  3:  10 442(sub) 52(all), mC(37, 2)   13.11    3.94    6.84  90.43  99.76  89.94 pr:    173.88, r:     347.76
UM TTTSOLUTION  4:  11 390(sub) 52(all), mC(25, 2)    8.94   10.44    6.78  90.37 106.23  89.52 pr:    304.22, r:     608.43
UM TTTSOLUTION  5:  12 347(sub) 52(all), aP(44, 0)    6.81    6.85    7.90  90.49 106.64  99.78 pr:    347.17, r:     347.17
UM TTTSOLUTION  6:  13 353(sub) 52(all), aP(31, 0)    6.82    6.83    8.83  83.15  75.27  80.37 pr:    390.60, r:     390.60
UM TTTSOLUTION  7:  14 345(sub) 52(all), aP(44, 0)    6.91    8.01    8.77 103.49  96.58 108.18 pr:    438.80, r:     438.80
Peak table: 500(sub) 52(all)
Best cell:   469 indexed, Niggli cF( 1,12):     5.56     5.60     5.57    90.05    89.73    90.20 prim:     43.36, red:     173.42
UM TTTSOLUTION  1:  15 469(sub) 52(all), cF( 1,12)    5.56    5.60    5.57  90.05  89.73  90.20 pr:     43.36, r:     173.42
UM TTTSOLUTION  2:  16 422(sub) 52(all), hP(12, 9)    3.95    3.95    9.66  90.09  89.35 119.56 pr:    130.91, r:     130.91
UM TTTSOLUTION  3:  17 355(sub) 52(all), tI(18, 7)    8.76    8.78    5.70  89.36  90.16  90.35 pr:    219.16, r:     438.32
UM TTTSOLUTION  4:  18 442(sub) 52(all), mC(37, 2)   13.11    3.94    6.84  90.43  99.76  89.94 pr:    173.88, r:     347.76
UM TTTSOLUTION  5:  19 390(sub) 52(all), mC(25, 2)    8.94   10.44    6.78  90.37 106.23  89.52 pr:    304.22, r:     608.43
UM TTTSOLUTION  6:  20 347(sub) 52(all), aP(44, 0)    6.81    6.85    7.90  90.49 106.64  99.78 pr:    347.17, r:     347.17
UM TTTSOLUTION  7:  21 353(sub) 52(all), aP(31, 0)    6.82    6.83    8.83  83.15  75.27  80.37 pr:    390.60, r:     390.60
Peak table: 500(sub) 52(all)
Best cell:   469 indexed, Niggli cF( 1,12):     5.56     5.60     5.57    90.05    89.73    90.20 prim:     43.36, red:     173.42
UM TTTSOLUTION  1:  22 469(sub) 52(all), cF( 1,12)    5.56    5.60    5.57  90.05  89.73  90.20 pr:     43.36, r:     173.42
UM TTTSOLUTION  2:  23 422(sub) 52(all), hP(12, 9)    3.95    3.95    9.66  90.09  89.35 119.56 pr:    130.91, r:     130.91
UM TTTSOLUTION  3:  24 355(sub) 52(all), tI(18, 7)    8.76    8.78    5.70  89.36  90.16  90.35 pr:    219.16, r:     438.32
UM TTTSOLUTION  4:  25 406(sub) 52(all), oP(32, 3)    3.95    5.56    7.95  89.47  89.97  89.55 pr:    174.65, r:     174.65
UM TTTSOLUTION  5:  26 390(sub) 52(all), mC(25, 2)    8.94   10.44    6.78  90.37 106.23  89.52 pr:    304.22, r:     608.43
UM TTTSOLUTION  6:  27 347(sub) 52(all), aP(44, 0)    6.81    6.85    7.90  90.49 106.64  99.78 pr:    347.17, r:     347.17
UM TTTSOLUTION  7:  28 353(sub) 52(all), aP(31, 0)    6.82    6.83    8.83  83.15  75.27  80.37 pr:    390.60, r:     390.60
Peak table: 500(sub) 52(all)
Best cell:   469 indexed, Niggli cF( 1,12):     5.56     5.60     5.57    90.05    89.73    90.20 prim:     43.36, red:     173.42
UM TTTSOLUTION  1:  29 469(sub) 52(all), cF( 1,12)    5.56    5.60    5.57  90.05  89.73  90.20 pr:     43.36, r:     173.42
UM TTTSOLUTION  2:  30 422(sub) 52(all), hP(12, 9)    3.95    3.95    9.66  90.09  89.35 119.56 pr:    130.91, r:     130.91
UM TTTSOLUTION  3:  31 355(sub) 52(all), tI(18, 7)    8.76    8.78    5.70  89.36  90.16  90.35 pr:    219.16, r:     438.32
UM TTTSOLUTION  4:  32 406(sub) 52(all), oP(32, 3)    3.95    5.56    7.95  89.47  89.97  89.55 pr:    174.65, r:     174.65
UM TTTSOLUTION  5:  33 436(sub) 52(all), mC(29, 2)    6.80   11.89    6.84  90.37 109.28  89.75 pr:    261.07, r:     522.14
UM TTTSOLUTION  6:  34 390(sub) 52(all), mC(25, 2)    8.94   10.44    6.78  90.37 106.23  89.52 pr:    304.22, r:     608.43
UM TTTSOLUTION  7:  35 347(sub) 52(all), aP(44, 0)    6.81    6.85    7.90  90.49 106.64  99.78 pr:    347.17, r:     347.17
Peak table: 500(sub) 52(all)
Best cell:   469 indexed, Niggli cF( 1,12):     5.56     5.60     5.57    90.05    89.73    90.20 prim:     43.36, red:     173.42
Make subset: 0.00008
Make T-vectors: 0.09680
Make unit cell: 0.15670
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:
      -0.001465   -0.001578    0.005439   (  0.000014    0.000010    0.000001 )
       0.006863    0.007676    0.005133   (  0.000018    0.000013    0.000002 )
      -0.003409    0.004363    0.002115   (  0.000019    0.000014    0.000002 )
   M - matrix:
       0.000060    0.000039    0.000020   (  0.000001    0.000000    0.000000 )
       0.000039    0.000079    0.000040   (  0.000000    0.000001    0.000000 )
       0.000020    0.000040    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
        3.94(2)  3.94(2)   3.941(14)       
      119.8(5)  90.2(4)  119.3(6)    
      V = 43.8(4) 
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
      -0.001468   -0.001583    0.005438   (  0.000032    0.000037    0.000007 )
       0.006784    0.007593    0.005122   (  0.000032    0.000037    0.000007 )
      -0.003412    0.004362    0.002116   (  0.000035    0.000040    0.000008 )
   M - matrix:
       0.000060    0.000039    0.000020   (  0.000001    0.000000    0.000000 )
       0.000039    0.000079    0.000040   (  0.000000    0.000001    0.000000 )
       0.000020    0.000040    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
        3.94(2)  3.94(2)   3.941(14)       
      119.8(5)  90.2(4)  119.3(6)    
      V = 43.8(4) 
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
   UB - matrix:
      -0.001468   -0.001583    0.005438   (  0.000032    0.000037    0.000007 )
       0.006784    0.007593    0.005122   (  0.000032    0.000037    0.000007 )
      -0.003412    0.004362    0.002116   (  0.000035    0.000040    0.000008 )
   M - matrix:
       0.000060    0.000039    0.000020   (  0.000001    0.000000    0.000000 )
       0.000039    0.000079    0.000040   (  0.000000    0.000001    0.000000 )
       0.000020    0.000040    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
        3.94(2)  3.94(2)   3.941(14)       
      119.8(5)  90.2(4)  119.3(6)    
      V = 43.8(4) 
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:
      -0.001468   -0.001583    0.005438   (  0.000032    0.000037    0.000007 )
       0.006784    0.007593    0.005122   (  0.000032    0.000037    0.000007 )
      -0.003412    0.004362    0.002116   (  0.000035    0.000040    0.000008 )
   M - matrix:
       0.000060    0.000039    0.000020   (  0.000001    0.000000    0.000000 )
       0.000039    0.000079    0.000040   (  0.000000    0.000001    0.000000 )
       0.000020    0.000040    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
        3.94(2)  3.94(2)   3.941(14)       
      119.8(5)  90.2(4)  119.3(6)    
      V = 43.8(4) 
   No constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 52 obs out of 52 (total:52,skipped:0) (100.00%)
    unit cell:
       5.563(16)  5.642(19)  5.578(15)       
      89.6(2)    89.9(2)    90.5(3)    
      V = 175.0(9) 
    unit cell:
       5.5938(11)  5.5938(11)  5.5938(11)       
      90.0        90.0        90.0        
      V = 175.03(6) 
   No constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 50 (total:50,skipped:0) (14.00%)
    unit cell:
       5.563(16)  5.642(19)  5.578(15)       
      89.6(2)    89.9(2)    90.5(3)    
      V = 175.0(9) 
    unit cell:
       5.59382(9)  5.59382(9)  5.59382(9)       
      90.0        90.0        90.0        
      V = 175.035(5) 
   No constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 50 (total:50,skipped:0) (14.00%)
    unit cell:
       5.563(16)  5.642(19)  5.578(15)       
      89.6(2)    89.9(2)    90.5(3)    
      V = 175.0(9) 
    unit cell:
       5.59382(9)  5.59382(9)  5.59382(9)       
      90.0        90.0        90.0        
      V = 175.035(5) 
   No constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002776   -0.000791   -0.003453   (  0.000002    0.000019    0.000013 )
      -0.002157    0.003796    0.000831   (  0.000002    0.000018    0.000013 )
       0.002829    0.002181   -0.002764   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 50 (total:50,skipped:0) (14.00%)
    unit cell:
       5.563(16)  5.642(19)  5.578(15)       
      89.6(2)    89.9(2)    90.5(3)    
      V = 175.0(9) 
    unit cell:
       5.59382(9)  5.59382(9)  5.59382(9)       
      90.0        90.0        90.0        
      V = 175.035(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 12.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 20.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 18.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 14.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.0%; starting indexation 12.0%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 50 (total:50,skipped:0) (12.00%)
    unit cell:
       5.563(16)  5.642(19)  5.578(15)       
      89.6(2)    89.9(2)    90.5(3)    
      V = 175.0(9) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 50 (total:50,skipped:0) (12.00%)
    unit cell:
       5.563(16)  5.642(19)  5.578(15)       
      89.6(2)    89.9(2)    90.5(3)    
      V = 175.0(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:20 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:20 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 225 peaks in the peak location table
225 peak locations are merged to 55 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 55 unindexed peaks to the CrysAlis peak table (55 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:20 2024)
*******************************************************************************************************

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

UM TTT INFO: random number seed 1726738580!
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:   1 494(sub) 56(all), cF( 1,12)    5.63    5.56    5.60  90.06  90.62  90.60 pr:     43.81, r:     175.24
UM TTTSOLUTION  2:   2 430(sub) 56(all), hP(12, 9)    3.94    3.95    9.68  90.06  90.57 119.58 pr:    131.02, r:     131.02
UM TTTSOLUTION  3:   3 377(sub) 56(all), mC(39, 2)   13.10    3.94   13.68  90.50  99.92  89.88 pr:    347.67, r:     695.33
UM TTTSOLUTION  4:   4 376(sub) 54(all), mC(39, 2)   12.49    5.56   14.27  90.42 104.87  89.75 pr:    478.84, r:     957.67
UM TTTSOLUTION  5:   5 424(sub) 52(all), hR( 9, 8)    3.97    3.95   19.37  89.93  90.66 120.33 pr:     87.39, r:     262.16
UM TTTSOLUTION  6:   6 390(sub) 52(all), oI(42, 4)    3.94    6.84   19.32  89.98  90.58  90.24 pr:    260.78, r:     521.57
UM TTTSOLUTION  7:   7 389(sub) 48(all), hR( 9, 8)    6.86    6.84   29.01  89.99  90.67 120.22 pr:    392.09, r:    1176.28
Peak table: 500(sub) 56(all)
Best cell:   494 indexed, Niggli cF( 1,12):     5.63     5.56     5.60    90.06    90.62    90.60 prim:     43.81, red:     175.24
UM TTTSOLUTION  1:   8 494(sub) 56(all), cF( 1,12)    5.63    5.56    5.60  90.06  90.62  90.60 pr:     43.81, r:     175.24
UM TTTSOLUTION  2:   9 430(sub) 56(all), hP(12, 9)    3.94    3.95    9.68  90.06  90.57 119.58 pr:    131.02, r:     131.02
UM TTTSOLUTION  3:  10 386(sub) 56(all), oP(32, 3)    3.94    7.89   11.23  90.10  90.58  90.28 pr:    348.87, r:     348.87
UM TTTSOLUTION  4:  11 376(sub) 54(all), mC(39, 2)   12.49    5.56   14.27  90.42 104.87  89.75 pr:    478.84, r:     957.67
UM TTTSOLUTION  5:  12 424(sub) 52(all), hR( 9, 8)    3.97    3.95   19.37  89.93  90.66 120.33 pr:     87.39, r:     262.16
UM TTTSOLUTION  6:  13 390(sub) 52(all), oI(42, 4)    3.94    6.84   19.32  89.98  90.58  90.24 pr:    260.78, r:     521.57
UM TTTSOLUTION  7:  14 389(sub) 48(all), hR( 9, 8)    6.86    6.84   29.01  89.99  90.67 120.22 pr:    392.09, r:    1176.28
Peak table: 500(sub) 56(all)
Best cell:   494 indexed, Niggli cF( 1,12):     5.63     5.56     5.60    90.06    90.62    90.60 prim:     43.81, red:     175.24
UM TTTSOLUTION  1:  15 494(sub) 56(all), cF( 1,12)    5.63    5.56    5.60  90.06  90.62  90.60 pr:     43.81, r:     175.24
UM TTTSOLUTION  2:  16 430(sub) 56(all), hP(12, 9)    3.94    3.95    9.68  90.06  90.57 119.58 pr:    131.02, r:     131.02
UM TTTSOLUTION  3:  17 386(sub) 56(all), oP(32, 3)    3.94    7.89   11.23  90.10  90.58  90.28 pr:    348.87, r:     348.87
UM TTTSOLUTION  4:  18 376(sub) 54(all), mC(39, 2)   12.49    5.56   14.27  90.42 104.87  89.75 pr:    478.84, r:     957.67
UM TTTSOLUTION  5:  19 424(sub) 52(all), hR( 9, 8)    3.97    3.95   19.37  89.93  90.66 120.33 pr:     87.39, r:     262.16
UM TTTSOLUTION  6:  20 390(sub) 52(all), oI(42, 4)    3.94    6.84   19.32  89.98  90.58  90.24 pr:    260.78, r:     521.57
UM TTTSOLUTION  7:  21 389(sub) 48(all), hR( 9, 8)    6.86    6.84   29.01  89.99  90.67 120.22 pr:    392.09, r:    1176.28
Peak table: 500(sub) 56(all)
Best cell:   494 indexed, Niggli cF( 1,12):     5.63     5.56     5.60    90.06    90.62    90.60 prim:     43.81, red:     175.24
UM TTTSOLUTION  1:  22 494(sub) 56(all), cF( 1,12)    5.63    5.56    5.60  90.06  90.62  90.60 pr:     43.81, r:     175.24
UM TTTSOLUTION  2:  23 430(sub) 56(all), hP(12, 9)    3.94    3.95    9.68  90.06  90.57 119.58 pr:    131.02, r:     131.02
UM TTTSOLUTION  3:  24 386(sub) 56(all), oP(32, 3)    3.94    7.89   11.23  90.10  90.58  90.28 pr:    348.87, r:     348.87
UM TTTSOLUTION  4:  25 376(sub) 54(all), mC(39, 2)   12.49    5.56   14.27  90.42 104.87  89.75 pr:    478.84, r:     957.67
UM TTTSOLUTION  5:  26 424(sub) 52(all), hR( 9, 8)    3.97    3.95   19.37  89.93  90.66 120.33 pr:     87.39, r:     262.16
UM TTTSOLUTION  6:  27 390(sub) 52(all), oI(42, 4)    3.94    6.84   19.32  89.98  90.58  90.24 pr:    260.78, r:     521.57
UM TTTSOLUTION  7:  28 389(sub) 48(all), hR( 9, 8)    6.86    6.84   29.01  89.99  90.67 120.22 pr:    392.09, r:    1176.28
Peak table: 500(sub) 56(all)
Best cell:   494 indexed, Niggli cF( 1,12):     5.63     5.56     5.60    90.06    90.62    90.60 prim:     43.81, red:     175.24
Make subset: 0.00008
Make T-vectors: 0.07754
Make unit cell: 0.09908
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
   UB - matrix:
      -0.006997    0.001442    0.005436   (  0.000002    0.000019    0.000013 )
       0.002477   -0.006791    0.005122   (  0.000002    0.000018    0.000013 )
       0.002283    0.003371    0.002130   (  0.000002    0.000020    0.000014 )
   M - matrix:
       0.000061   -0.000020   -0.000021   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000021   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(16)  3.940(18)  3.950(16)       
      60.5(4)    60.0(4)    60.6(4)    
      V = 43.7(3) 
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
   UB - matrix:
      -0.007021    0.001469    0.005437   (  0.000025    0.000026    0.000005 )
       0.002483   -0.006797    0.005125   (  0.000025    0.000026    0.000005 )
       0.002266    0.003390    0.002121   (  0.000027    0.000028    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000021   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000021   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(16)  3.940(18)  3.950(16)       
      60.5(4)    60.0(4)    60.6(4)    
      V = 43.7(3) 
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
   UB - matrix:
      -0.007021    0.001469    0.005437   (  0.000025    0.000026    0.000005 )
       0.002483   -0.006797    0.005125   (  0.000025    0.000026    0.000005 )
       0.002266    0.003390    0.002121   (  0.000027    0.000028    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000021   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000021   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(16)  3.940(18)  3.950(16)       
      60.5(4)    60.0(4)    60.6(4)    
      V = 43.7(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
   UB - matrix:
      -0.007021    0.001469    0.005437   (  0.000025    0.000026    0.000005 )
       0.002483   -0.006797    0.005125   (  0.000025    0.000026    0.000005 )
       0.002266    0.003390    0.002121   (  0.000027    0.000028    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000021   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000021   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(16)  3.940(18)  3.950(16)       
      60.5(4)    60.0(4)    60.6(4)    
      V = 43.7(3) 
   No constraint
   UB - matrix:
      -0.000792   -0.002776    0.003453   (  0.000015    0.000001    0.000011 )
       0.003804   -0.002157   -0.000836   (  0.000015    0.000001    0.000011 )
       0.002193    0.002828    0.002755   (  0.000016    0.000002    0.000012 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000792   -0.002776    0.003453   (  0.000015    0.000001    0.000011 )
       0.003804   -0.002157   -0.000836   (  0.000015    0.000001    0.000011 )
       0.002193    0.002828    0.002755   (  0.000016    0.000002    0.000012 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 56 obs out of 56 (total:56,skipped:0) (100.00%)
    unit cell:
       5.626(16)  5.563(13)  5.582(12)       
      90.02(18)  90.4(2)    90.6(2)    
      V = 174.7(7) 
    unit cell:
       5.5903(11)  5.5903(11)  5.5903(11)       
      90.0        90.0        90.0        
      V = 174.71(6) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 55 (total:55,skipped:0) (10.91%)
    unit cell:
       5.626(16)  5.563(13)  5.582(12)       
      90.02(18)  90.4(2)    90.6(2)    
      V = 174.7(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 55 (total:55,skipped:0) (10.91%)
    unit cell:
       5.626(16)  5.563(13)  5.582(12)       
      90.02(18)  90.4(2)    90.6(2)    
      V = 174.7(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 55 (total:55,skipped:0) (10.91%)
    unit cell:
       5.626(16)  5.563(13)  5.582(12)       
      90.02(18)  90.4(2)    90.6(2)    
      V = 174.7(7) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 10.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 27.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 27.3%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 25.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 14.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 10.9%; starting indexation 10.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.50, 192.50

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 55 (total:55,skipped:0) (10.91%)
    unit cell:
       5.626(16)  5.563(13)  5.582(12)       
      90.02(18)  90.4(2)    90.6(2)    
      V = 174.7(7) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 6 obs out of 55 (total:55,skipped:0) (10.91%)
    unit cell:
       5.626(16)  5.563(13)  5.582(12)       
      90.02(18)  90.4(2)    90.6(2)    
      V = 174.7(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:21 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:21 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 238 peaks in the peak location table
238 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 11:36:21 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
91 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 1726738581!
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) 91(all), cF( 1,12)    5.56    5.62    5.62  90.86  90.02  90.49 pr:     43.91, r:     175.64
UM TTTSOLUTION  2:   2 91(sub) 91(all), hP(12, 9)    3.94    3.94    9.78  90.21  89.11 119.75 pr:    131.81, r:     131.81
UM TTTSOLUTION  3:   3 83(sub) 91(all), tI(18, 7)    8.78    8.90    5.62  89.13  89.70  90.03 pr:    219.68, r:     439.37
UM TTTSOLUTION  4:   4 89(sub) 89(all), oC(36, 4)    5.56   16.87    5.62  90.92  90.09  90.41 pr:    263.68, r:     527.37
UM TTTSOLUTION  5:   5 87(sub) 87(all), hR( 9, 8)    3.96    4.01   19.24  89.82  90.32 120.19 pr:     87.88, r:     263.63
Peak table: 91(sub) 91(all)
Best cell:    87 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.86    90.02    90.49 prim:     43.91, red:     175.64
UM TTTSOLUTION  1:   6 87(sub) 91(all), cF( 1,12)    5.56    5.62    5.62  90.86  90.02  90.49 pr:     43.91, r:     175.64
UM TTTSOLUTION  2:   7 91(sub) 91(all), hP(12, 9)    3.94    3.94    9.78  90.21  89.11 119.75 pr:    131.81, r:     131.81
UM TTTSOLUTION  3:   8 83(sub) 91(all), tI(18, 7)    8.78    8.90    5.62  89.13  89.70  90.03 pr:    219.68, r:     439.37
UM TTTSOLUTION  4:   9 89(sub) 91(all), tP(11, 6)    3.95    3.96   11.25  89.64  89.06  89.39 pr:    175.79, r:     175.79
UM TTTSOLUTION  5:  10 83(sub) 91(all), mI(20, 2)    6.91    7.94   13.03  89.70  99.95  90.83 pr:    351.68, r:     703.36
UM TTTSOLUTION  6:  11 89(sub) 89(all), oC(36, 4)    5.56   16.87    5.62  90.92  90.09  90.41 pr:    263.68, r:     527.37
UM TTTSOLUTION  7:  12 87(sub) 87(all), hR( 9, 8)    3.96    4.01   19.24  89.82  90.32 120.19 pr:     87.88, r:     263.63
Peak table: 91(sub) 91(all)
Best cell:    87 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.86    90.02    90.49 prim:     43.91, red:     175.64
UM TTTSOLUTION  1:  13 87(sub) 91(all), cF( 1,12)    5.56    5.62    5.62  90.86  90.02  90.49 pr:     43.91, r:     175.64
UM TTTSOLUTION  2:  14 91(sub) 91(all), hP(12, 9)    3.94    3.94    9.78  90.21  89.11 119.75 pr:    131.81, r:     131.81
UM TTTSOLUTION  3:  15 83(sub) 91(all), tI(18, 7)    8.78    8.90    5.62  89.13  89.70  90.03 pr:    219.68, r:     439.37
UM TTTSOLUTION  4:  16 83(sub) 91(all), mI(20, 2)    6.91    7.94   13.03  89.70  99.95  90.83 pr:    351.68, r:     703.36
UM TTTSOLUTION  5:  17 89(sub) 89(all), oC(36, 4)    5.56   16.87    5.62  90.92  90.09  90.41 pr:    263.68, r:     527.37
UM TTTSOLUTION  6:  18 88(sub) 89(all), mC(39, 2)   13.12    3.94   11.97  89.15  95.37  89.73 pr:    307.66, r:     615.32
UM TTTSOLUTION  7:  19 87(sub) 87(all), hR( 9, 8)    3.96    4.01   19.24  89.82  90.32 120.19 pr:     87.88, r:     263.63
Peak table: 91(sub) 91(all)
Best cell:    87 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.86    90.02    90.49 prim:     43.91, red:     175.64
UM TTTSOLUTION  1:  20 87(sub) 91(all), cF( 1,12)    5.56    5.62    5.62  90.86  90.02  90.49 pr:     43.91, r:     175.64
UM TTTSOLUTION  2:  21 91(sub) 91(all), hP(12, 9)    3.94    3.94    9.78  90.21  89.11 119.75 pr:    131.81, r:     131.81
UM TTTSOLUTION  3:  22 83(sub) 91(all), tI(18, 7)    8.78    8.90    5.62  89.13  89.70  90.03 pr:    219.68, r:     439.37
UM TTTSOLUTION  4:  23 91(sub) 91(all), oP(32, 3)    3.94    5.62    7.94  89.39  89.38  89.31 pr:    175.75, r:     175.75
UM TTTSOLUTION  5:  24 83(sub) 91(all), mI(20, 2)    6.91    7.94   13.03  89.70  99.95  90.83 pr:    351.68, r:     703.36
UM TTTSOLUTION  6:  25 89(sub) 89(all), oC(36, 4)    5.56   16.87    5.62  90.92  90.09  90.41 pr:    263.68, r:     527.37
UM TTTSOLUTION  7:  26 88(sub) 89(all), mC(39, 2)   13.12    3.94   11.97  89.15  95.37  89.73 pr:    307.66, r:     615.32
Peak table: 91(sub) 91(all)
Best cell:    87 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.86    90.02    90.49 prim:     43.91, red:     175.64
Make subset: 0.00000
Make T-vectors: 0.00660
Make unit cell: 0.09531
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 91 obs out of 91 (total:91,skipped:0) (100.00%)
   UB - matrix:
       0.006965   -0.005452   -0.001407   (  0.000015    0.000001    0.000011 )
      -0.002481   -0.005123    0.006795   (  0.000015    0.000001    0.000011 )
      -0.002307   -0.002129   -0.003346   (  0.000016    0.000002    0.000012 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000059   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.938(10)  3.943(10)  3.952(11)       
      60.4(3)    61.0(3)    60.3(3)    
      V = 43.94(17) 
UB fit with 91 obs out of 91 (total:91,skipped:0) (100.00%)
   UB - matrix:
       0.006960   -0.005452   -0.001401   (  0.000018    0.000003    0.000018 )
      -0.002480   -0.005124    0.006793   (  0.000015    0.000003    0.000015 )
      -0.002304   -0.002130   -0.003349   (  0.000017    0.000003    0.000017 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000059   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.938(10)  3.943(10)  3.952(11)       
      60.4(3)    61.0(3)    60.3(3)    
      V = 43.94(17) 
UB fit with 91 obs out of 91 (total:91,skipped:0) (100.00%)
   UB - matrix:
       0.006960   -0.005452   -0.001401   (  0.000018    0.000003    0.000018 )
      -0.002480   -0.005124    0.006793   (  0.000015    0.000003    0.000015 )
      -0.002304   -0.002130   -0.003349   (  0.000017    0.000003    0.000017 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000059   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.938(10)  3.943(10)  3.952(11)       
      60.4(3)    61.0(3)    60.3(3)    
      V = 43.94(17) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 91 obs out of 91 (total:91,skipped:0) (100.00%)
   UB - matrix:
       0.006960   -0.005452   -0.001401   (  0.000018    0.000003    0.000018 )
      -0.002480   -0.005124    0.006793   (  0.000015    0.000003    0.000015 )
      -0.002304   -0.002130   -0.003349   (  0.000017    0.000003    0.000017 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000059   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.938(10)  3.943(10)  3.952(11)       
      60.4(3)    61.0(3)    60.3(3)    
      V = 43.94(17) 
   No constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 91 obs out of 91 (total:91,skipped:0) (100.00%)
    unit cell:
       5.562(8)  5.622(9)  5.621(8)       
      90.91(13) 90.05(12) 90.47(13) 
      V = 175.8(5) 
    unit cell:
       5.6014(8)  5.6014(8)  5.6014(8)       
      90.0       90.0       90.0       
      V = 175.75(5) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 62 (total:62,skipped:0) (11.29%)
    unit cell:
       5.562(8)  5.622(9)  5.621(8)       
      90.91(13) 90.05(12) 90.47(13) 
      V = 175.8(5) 
    unit cell:
       5.6014(8)  5.6014(8)  5.6014(8)       
      90.0       90.0       90.0       
      V = 175.75(5) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 62 (total:62,skipped:0) (11.29%)
    unit cell:
       5.562(8)  5.622(9)  5.621(8)       
      90.91(13) 90.05(12) 90.47(13) 
      V = 175.8(5) 
    unit cell:
       5.6014(8)  5.6014(8)  5.6014(8)       
      90.0       90.0       90.0       
      V = 175.75(5) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002780    0.000754   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 7 obs out of 62 (total:62,skipped:0) (11.29%)
    unit cell:
       5.562(8)  5.622(9)  5.621(8)       
      90.91(13) 90.05(12) 90.47(13) 
      V = 175.8(5) 
    unit cell:
       5.6014(8)  5.6014(8)  5.6014(8)       
      90.0       90.0       90.0       
      V = 175.75(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.50, 192.50; start indexation (full peak table): 12.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
 New detector origin: x=387.945 y=193.402 (29.0% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 29.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 29.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 30.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 14.5%; starting indexation 12.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002780    0.000755   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002780    0.000755   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 62 (total:62,skipped:0) (14.52%)
    unit cell:
       5.562(8)  5.622(9)  5.622(8)       
      90.91(13) 90.05(12) 90.47(13) 
      V = 175.8(5) 
    unit cell:
       5.6014(19)  5.6014(19)  5.6014(19)       
      90.0        90.0        90.0        
      V = 175.75(11) 
   No constraint
   UB - matrix:
       0.002780    0.000755   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002780    0.000755   -0.003426   (  0.000001    0.000010    0.000008 )
       0.002157   -0.003802    0.000834   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002217   -0.002740   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 62 (total:62,skipped:0) (14.52%)
    unit cell:
       5.562(8)  5.622(9)  5.622(8)       
      90.91(13) 90.05(12) 90.47(13) 
      V = 175.8(5) 
    unit cell:
       5.6014(19)  5.6014(19)  5.6014(19)       
      90.0        90.0        90.0        
      V = 175.75(11) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:22 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:22 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 254 peaks in the peak location table
254 peak locations are merged to 65 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 65 unindexed peaks to the CrysAlis peak table (65 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:22 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
76 peak differences on 38 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738582!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 76(sub) 76(all), cF( 1,12)    5.62    5.56    5.61  90.10  90.68  90.41 pr:     43.81, r:     175.22
UM TTTSOLUTION  2:   2 76(sub) 76(all), hP(12, 9)    3.94    3.95    9.75  90.32  89.19 119.84 pr:    131.42, r:     131.42
UM TTTSOLUTION  3:   3 76(sub) 76(all), tI(18, 7)    8.82    8.85    5.61  89.33  90.12  90.65 pr:    218.96, r:     437.93
UM TTTSOLUTION  4:   4 70(sub) 76(all), oP(32, 3)    3.96    5.61    7.88  89.43  89.47  89.63 pr:    175.17, r:     175.17
UM TTTSOLUTION  5:   5 75(sub) 76(all), mC(39, 2)   12.62    5.56    8.84  89.79  98.57  89.68 pr:    306.63, r:     613.26
UM TTTSOLUTION  6:   6 69(sub) 76(all), mI(27, 2)   13.03    3.95   13.82  90.46 100.01  89.68 pr:    350.56, r:     701.12
UM TTTSOLUTION  7:   7 75(sub) 74(all), oI(19, 4)    3.95   11.96   16.68  89.62  89.58  89.64 pr:    394.24, r:     788.48
Peak table: 76(sub) 76(all)
Best cell:    76 indexed, Niggli cF( 1,12):     5.62     5.56     5.61    90.10    90.68    90.41 prim:     43.81, red:     175.22
UM TTTSOLUTION  1:   8 76(sub) 76(all), cF( 1,12)    5.62    5.56    5.61  90.10  90.68  90.41 pr:     43.81, r:     175.22
UM TTTSOLUTION  2:   9 76(sub) 76(all), hP(12, 9)    3.94    3.95    9.75  90.32  89.19 119.84 pr:    131.42, r:     131.42
UM TTTSOLUTION  3:  10 76(sub) 76(all), tI(18, 7)    8.82    8.85    5.61  89.33  90.12  90.65 pr:    218.96, r:     437.93
UM TTTSOLUTION  4:  11 70(sub) 76(all), oP(32, 3)    3.96    5.61    7.88  89.43  89.47  89.63 pr:    175.17, r:     175.17
UM TTTSOLUTION  5:  12 75(sub) 76(all), mC(39, 2)   12.62    5.56    8.84  89.79  98.57  89.68 pr:    306.63, r:     613.26
UM TTTSOLUTION  6:  13 69(sub) 76(all), mI(27, 2)   13.03    3.95   13.82  90.46 100.01  89.68 pr:    350.56, r:     701.12
UM TTTSOLUTION  7:  14 75(sub) 74(all), oI(19, 4)    3.95   11.96   16.68  89.62  89.58  89.64 pr:    394.24, r:     788.48
Peak table: 76(sub) 76(all)
Best cell:    76 indexed, Niggli cF( 1,12):     5.62     5.56     5.61    90.10    90.68    90.41 prim:     43.81, red:     175.22
UM TTTSOLUTION  1:  15 76(sub) 76(all), cF( 1,12)    5.62    5.56    5.61  90.10  90.68  90.41 pr:     43.81, r:     175.22
UM TTTSOLUTION  2:  16 76(sub) 76(all), hP(12, 9)    3.94    3.95    9.75  90.32  89.19 119.84 pr:    131.42, r:     131.42
UM TTTSOLUTION  3:  17 76(sub) 76(all), tI(18, 7)    8.82    8.85    5.61  89.33  90.12  90.65 pr:    218.96, r:     437.93
UM TTTSOLUTION  4:  18 70(sub) 76(all), oP(32, 3)    3.96    5.61    7.88  89.43  89.47  89.63 pr:    175.17, r:     175.17
UM TTTSOLUTION  5:  19 69(sub) 76(all), mC(25, 2)    6.91   11.86    6.82  89.92 109.89  89.54 pr:    262.92, r:     525.84
UM TTTSOLUTION  6:  20 75(sub) 76(all), mC(39, 2)   12.62    5.56    8.84  89.79  98.57  89.68 pr:    306.63, r:     613.26
UM TTTSOLUTION  7:  21 69(sub) 76(all), mI(27, 2)   13.03    3.95   13.82  90.46 100.01  89.68 pr:    350.56, r:     701.12
Peak table: 76(sub) 76(all)
Best cell:    76 indexed, Niggli cF( 1,12):     5.62     5.56     5.61    90.10    90.68    90.41 prim:     43.81, red:     175.22
UM TTTSOLUTION  1:  22 76(sub) 76(all), cF( 1,12)    5.62    5.56    5.61  90.10  90.68  90.41 pr:     43.81, r:     175.22
UM TTTSOLUTION  2:  23 76(sub) 76(all), hP(12, 9)    3.94    3.95    9.75  90.32  89.19 119.84 pr:    131.42, r:     131.42
UM TTTSOLUTION  3:  24 76(sub) 76(all), tI(18, 7)    8.82    8.85    5.61  89.33  90.12  90.65 pr:    218.96, r:     437.93
UM TTTSOLUTION  4:  25 70(sub) 76(all), oP(32, 3)    3.96    5.61    7.88  89.43  89.47  89.63 pr:    175.17, r:     175.17
UM TTTSOLUTION  5:  26 69(sub) 76(all), mC(25, 2)    6.91   11.86    6.82  89.92 109.89  89.54 pr:    262.92, r:     525.84
UM TTTSOLUTION  6:  27 75(sub) 76(all), mC(39, 2)   12.62    5.56    8.84  89.79  98.57  89.68 pr:    306.63, r:     613.26
UM TTTSOLUTION  7:  28 69(sub) 76(all), mI(27, 2)   13.03    3.95   13.82  90.46 100.01  89.68 pr:    350.56, r:     701.12
Peak table: 76(sub) 76(all)
Best cell:    76 indexed, Niggli cF( 1,12):     5.62     5.56     5.61    90.10    90.68    90.41 prim:     43.81, red:     175.22
Make subset: 0.00000
Make T-vectors: 0.00443
Make unit cell: 0.06661
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
      -0.006978    0.001420    0.005447   (  0.000001    0.000010    0.000008 )
       0.002490   -0.006805    0.005127   (  0.000001    0.000009    0.000007 )
       0.002286    0.003370    0.002125   (  0.000001    0.000010    0.000007 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(11)  3.945(12)  3.946(11)       
      60.4(3)    60.2(3)    60.9(3)    
      V = 43.81(17) 
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
      -0.006978    0.001420    0.005447   (  0.000018    0.000019    0.000003 )
       0.002490   -0.006805    0.005127   (  0.000017    0.000018    0.000003 )
       0.002286    0.003370    0.002125   (  0.000018    0.000018    0.000003 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(11)  3.945(12)  3.946(11)       
      60.4(3)    60.2(3)    60.9(3)    
      V = 43.81(17) 
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
      -0.006978    0.001420    0.005447   (  0.000018    0.000019    0.000003 )
       0.002490   -0.006805    0.005127   (  0.000017    0.000018    0.000003 )
       0.002286    0.003370    0.002125   (  0.000018    0.000018    0.000003 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(11)  3.945(12)  3.946(11)       
      60.4(3)    60.2(3)    60.9(3)    
      V = 43.81(17) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
   UB - matrix:
      -0.006978    0.001420    0.005447   (  0.000018    0.000019    0.000003 )
       0.002490   -0.006805    0.005127   (  0.000017    0.000018    0.000003 )
       0.002286    0.003370    0.002125   (  0.000018    0.000018    0.000003 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(11)  3.945(12)  3.946(11)       
      60.4(3)    60.2(3)    60.9(3)    
      V = 43.81(17) 
   No constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 76 obs out of 76 (total:76,skipped:0) (100.00%)
    unit cell:
       5.620(10)  5.561(9)  5.607(9)       
      90.10(13)  90.68(14) 90.41(14) 
      V = 175.2(5) 
    unit cell:
       5.5958(10)  5.5958(10)  5.5958(10)       
      90.0        90.0        90.0        
      V = 175.22(5) 
   No constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 65 (total:65,skipped:0) (13.85%)
    unit cell:
       5.620(10)  5.561(9)  5.607(9)       
      90.10(13)  90.68(14) 90.41(14) 
      V = 175.2(5) 
    unit cell:
       5.5958(17)  5.5958(17)  5.5958(17)       
      90.0        90.0        90.0        
      V = 175.22(9) 
   No constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 65 (total:65,skipped:0) (13.85%)
    unit cell:
       5.620(10)  5.561(9)  5.607(9)       
      90.10(13)  90.68(14) 90.41(14) 
      V = 175.2(5) 
    unit cell:
       5.5958(17)  5.5958(17)  5.5958(17)       
      90.0        90.0        90.0        
      V = 175.22(9) 
   No constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 65 (total:65,skipped:0) (13.85%)
    unit cell:
       5.620(10)  5.561(9)  5.607(9)       
      90.10(13)  90.68(14) 90.41(14) 
      V = 175.2(5) 
    unit cell:
       5.5958(17)  5.5958(17)  5.5958(17)       
      90.0        90.0        90.0        
      V = 175.22(9) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.8%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 21.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 16.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 10.8%; starting indexation 10.8%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 65 (total:65,skipped:0) (13.85%)
    unit cell:
       5.620(10)  5.561(9)  5.607(9)       
      90.10(13)  90.68(14) 90.41(14) 
      V = 175.2(5) 
    unit cell:
       5.596(3)  5.596(3)  5.596(3)       
      90.0      90.0      90.0      
      V = 175.22(16) 
   No constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000765   -0.002779    0.003434   (  0.000010    0.000001    0.000008 )
       0.003808   -0.002158   -0.000839   (  0.000010    0.000001    0.000008 )
       0.002205    0.002828    0.002747   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 65 (total:65,skipped:0) (13.85%)
    unit cell:
       5.620(10)  5.561(9)  5.607(9)       
      90.10(13)  90.68(14) 90.41(14) 
      V = 175.2(5) 
    unit cell:
       5.596(3)  5.596(3)  5.596(3)       
      90.0      90.0      90.0      
      V = 175.22(16) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:23 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:23 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 273 peaks in the peak location table
273 peak locations are merged to 70 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 70 unindexed peaks to the CrysAlis peak table (70 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:23 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
84 peak differences on 41 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738583!
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) 84(all), cF( 1,12)    5.56    5.61    5.62  90.88  90.10  90.43 pr:     43.81, r:     175.25
UM TTTSOLUTION  2:   2 81(sub) 84(all), hP(12, 9)    3.93    3.94    9.76  90.03  89.26 119.64 pr:    131.43, r:     131.43
UM TTTSOLUTION  3:   3 78(sub) 84(all), mC(39, 2)   13.03    3.96    6.91  90.66 100.31  89.56 pr:    175.31, r:     350.63
UM TTTSOLUTION  4:   4 77(sub) 84(all), aP(44, 0)    6.80    6.91    7.92  90.69 106.51  99.67 pr:    350.67, r:     350.67
UM TTTSOLUTION  5:   5 81(sub) 80(all), hR( 9, 8)    3.96    4.00   19.23  89.70  90.34 120.29 pr:     87.62, r:     262.87
UM TTTSOLUTION  6:   6 81(sub) 80(all), oI(42, 4)    3.94    5.56   20.06  90.22  90.21  90.36 pr:    219.70, r:     439.40
UM TTTSOLUTION  7:   7 76(sub) 80(all), mC(30, 2)    6.84   20.08    6.80  90.24 109.38  90.00 pr:    440.01, r:     880.02
Peak table: 84(sub) 84(all)
Best cell:    78 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.88    90.10    90.43 prim:     43.81, red:     175.25
UM TTTSOLUTION  1:   8 78(sub) 84(all), cF( 1,12)    5.56    5.61    5.62  90.88  90.10  90.43 pr:     43.81, r:     175.25
UM TTTSOLUTION  2:   9 81(sub) 84(all), hP(12, 9)    3.93    3.94    9.76  90.03  89.26 119.64 pr:    131.43, r:     131.43
UM TTTSOLUTION  3:  10 78(sub) 84(all), mC(39, 2)   13.03    3.96    6.91  90.66 100.31  89.56 pr:    175.31, r:     350.63
UM TTTSOLUTION  4:  11 77(sub) 84(all), aP(44, 0)    6.80    6.91    7.92  90.69 106.51  99.67 pr:    350.67, r:     350.67
UM TTTSOLUTION  5:  12 81(sub) 80(all), hR( 9, 8)    3.96    4.00   19.23  89.70  90.34 120.29 pr:     87.62, r:     262.87
UM TTTSOLUTION  6:  13 81(sub) 80(all), oI(42, 4)    3.94    5.56   20.06  90.22  90.21  90.36 pr:    219.70, r:     439.40
UM TTTSOLUTION  7:  14 76(sub) 80(all), mC(30, 2)    6.84   20.08    6.80  90.24 109.38  90.00 pr:    440.01, r:     880.02
Peak table: 84(sub) 84(all)
Best cell:    78 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.88    90.10    90.43 prim:     43.81, red:     175.25
UM TTTSOLUTION  1:  15 78(sub) 84(all), cF( 1,12)    5.56    5.61    5.62  90.88  90.10  90.43 pr:     43.81, r:     175.25
UM TTTSOLUTION  2:  16 81(sub) 84(all), hP(12, 9)    3.93    3.94    9.76  90.03  89.26 119.64 pr:    131.43, r:     131.43
UM TTTSOLUTION  3:  17 84(sub) 84(all), oP(32, 3)    3.96    5.62    7.87  89.32  89.55  89.46 pr:    175.27, r:     175.27
UM TTTSOLUTION  4:  18 77(sub) 84(all), aP(44, 0)    6.80    6.91    7.92  90.69 106.51  99.67 pr:    350.67, r:     350.67
UM TTTSOLUTION  5:  19 81(sub) 80(all), hR( 9, 8)    3.96    4.00   19.23  89.70  90.34 120.29 pr:     87.62, r:     262.87
UM TTTSOLUTION  6:  20 81(sub) 80(all), oI(42, 4)    3.94    5.56   20.06  90.22  90.21  90.36 pr:    219.70, r:     439.40
UM TTTSOLUTION  7:  21 76(sub) 80(all), mC(30, 2)    6.84   20.08    6.80  90.24 109.38  90.00 pr:    440.01, r:     880.02
Peak table: 84(sub) 84(all)
Best cell:    78 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.88    90.10    90.43 prim:     43.81, red:     175.25
UM TTTSOLUTION  1:  22 78(sub) 84(all), cF( 1,12)    5.56    5.61    5.62  90.88  90.10  90.43 pr:     43.81, r:     175.25
UM TTTSOLUTION  2:  23 81(sub) 84(all), hP(12, 9)    3.93    3.94    9.76  90.03  89.26 119.64 pr:    131.43, r:     131.43
UM TTTSOLUTION  3:  24 84(sub) 84(all), oP(32, 3)    3.96    5.62    7.87  89.32  89.55  89.46 pr:    175.27, r:     175.27
UM TTTSOLUTION  4:  25 77(sub) 84(all), aP(44, 0)    6.80    6.91    7.92  90.69 106.51  99.67 pr:    350.67, r:     350.67
UM TTTSOLUTION  5:  26 81(sub) 80(all), hR( 9, 8)    3.96    4.00   19.23  89.70  90.34 120.29 pr:     87.62, r:     262.87
UM TTTSOLUTION  6:  27 81(sub) 80(all), oI(42, 4)    3.94    5.56   20.06  90.22  90.21  90.36 pr:    219.70, r:     439.40
UM TTTSOLUTION  7:  28 76(sub) 80(all), mC(30, 2)    6.84   20.08    6.80  90.24 109.38  90.00 pr:    440.01, r:     880.02
Peak table: 84(sub) 84(all)
Best cell:    78 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.88    90.10    90.43 prim:     43.81, red:     175.25
Make subset: 0.00000
Make T-vectors: 0.00438
Make unit cell: 0.06883
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:
       0.006956   -0.005452   -0.001397   (  0.000010    0.000001    0.000008 )
      -0.002498   -0.005130    0.006812   (  0.000010    0.000001    0.000008 )
      -0.002314   -0.002134   -0.003341   (  0.000010    0.000001    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(11)  3.940(11)  3.951(11)       
      60.3(3)    61.0(3)    60.4(3)    
      V = 43.82(17) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
       0.006954   -0.005453   -0.001396   (  0.000020    0.000004    0.000020 )
      -0.002500   -0.005130    0.006815   (  0.000016    0.000003    0.000016 )
      -0.002314   -0.002133   -0.003340   (  0.000017    0.000003    0.000017 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(11)  3.940(11)  3.951(11)       
      60.3(3)    61.0(3)    60.4(3)    
      V = 43.82(17) 
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
   UB - matrix:
       0.006954   -0.005453   -0.001396   (  0.000020    0.000004    0.000020 )
      -0.002500   -0.005130    0.006815   (  0.000016    0.000003    0.000016 )
      -0.002314   -0.002133   -0.003340   (  0.000017    0.000003    0.000017 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(11)  3.940(11)  3.951(11)       
      60.3(3)    61.0(3)    60.4(3)    
      V = 43.82(17) 
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:
       0.006954   -0.005453   -0.001396   (  0.000020    0.000004    0.000020 )
      -0.002500   -0.005130    0.006815   (  0.000016    0.000003    0.000016 )
      -0.002314   -0.002133   -0.003340   (  0.000017    0.000003    0.000017 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(11)  3.940(11)  3.951(11)       
      60.3(3)    61.0(3)    60.4(3)    
      V = 43.82(17) 
   No constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 84 obs out of 84 (total:84,skipped:0) (100.00%)
    unit cell:
       5.561(9)  5.605(10)  5.624(9)       
      90.86(14) 90.10(13)  90.40(14) 
      V = 175.3(5) 
    unit cell:
       5.5963(9)  5.5963(9)  5.5963(9)       
      90.0       90.0       90.0       
      V = 175.27(5) 
   No constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 70 (total:70,skipped:0) (12.86%)
    unit cell:
       5.561(9)  5.605(10)  5.624(9)       
      90.86(14) 90.10(13)  90.40(14) 
      V = 175.3(5) 
    unit cell:
       5.596(3)  5.596(3)  5.596(3)       
      90.0      90.0      90.0      
      V = 175.27(16) 
   No constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 70 (total:70,skipped:0) (12.86%)
    unit cell:
       5.561(9)  5.605(10)  5.624(9)       
      90.86(14) 90.10(13)  90.40(14) 
      V = 175.3(5) 
    unit cell:
       5.596(3)  5.596(3)  5.596(3)       
      90.0      90.0      90.0      
      V = 175.27(16) 
   No constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 70 (total:70,skipped:0) (12.86%)
    unit cell:
       5.561(9)  5.605(10)  5.624(9)       
      90.86(14) 90.10(13)  90.40(14) 
      V = 175.3(5) 
    unit cell:
       5.596(3)  5.596(3)  5.596(3)       
      90.0      90.0      90.0      
      V = 175.27(16) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 22.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.9%; starting indexation 12.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 70 (total:70,skipped:0) (12.86%)
    unit cell:
       5.561(9)  5.605(10)  5.624(9)       
      90.86(14) 90.10(13)  90.40(14) 
      V = 175.3(5) 
    unit cell:
       5.5963(17)  5.5963(17)  5.5963(17)       
      90.0        90.0        90.0        
      V = 175.27(9) 
   No constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000751   -0.003424   (  0.000002    0.000011    0.000009 )
       0.002157   -0.003815    0.000843   (  0.000001    0.000009    0.000007 )
      -0.002827   -0.002224   -0.002737   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 70 (total:70,skipped:0) (12.86%)
    unit cell:
       5.561(9)  5.605(10)  5.624(9)       
      90.86(14) 90.10(13)  90.40(14) 
      V = 175.3(5) 
    unit cell:
       5.5963(17)  5.5963(17)  5.5963(17)       
      90.0        90.0        90.0        
      V = 175.27(9) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:23 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:23 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 298 peaks in the peak location table
298 peak locations are merged to 78 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 78 unindexed peaks to the CrysAlis peak table (78 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:23 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
102 peak differences on 44 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738583!
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 95(sub) 102(all), cF( 1,12)    5.56    5.59    5.60  90.45  90.07  90.46 pr:     43.58, r:     174.30
UM TTTSOLUTION  2:   2 98(sub) 102(all), hP(12, 9)    3.94    3.94    9.69  90.75  89.70 119.74 pr:    130.78, r:     130.78
UM TTTSOLUTION  3:   3 102(sub) 102(all), mC(37, 2)   13.16    3.93    6.85  89.86  99.84  89.49 pr:    174.41, r:     348.82
UM TTTSOLUTION  4:   4 102(sub) 102(all), mI(27, 2)    9.68    3.94   11.87  90.77 105.83  89.99 pr:    218.01, r:     436.02
UM TTTSOLUTION  5:   5 101(sub) 102(all), mI(27, 2)   11.20    3.95   13.03  90.39 114.76  90.06 pr:    261.73, r:     523.47
UM TTTSOLUTION  6:   6 102(sub) 94(all), hR( 9, 8)    3.94    3.94   19.37  89.71  90.75 119.74 pr:     87.20, r:     261.61
Peak table: 102(sub) 102(all)
Best cell:    95 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.45    90.07    90.46 prim:     43.58, red:     174.30
UM TTTSOLUTION  1:   7 95(sub) 102(all), cF( 1,12)    5.56    5.59    5.60  90.45  90.07  90.46 pr:     43.58, r:     174.30
UM TTTSOLUTION  2:   8 98(sub) 102(all), hP(12, 9)    3.94    3.94    9.69  90.75  89.70 119.74 pr:    130.78, r:     130.78
UM TTTSOLUTION  3:   9 102(sub) 102(all), mC(37, 2)   13.16    3.93    6.85  89.86  99.84  89.49 pr:    174.41, r:     348.82
UM TTTSOLUTION  4:  10 102(sub) 102(all), mI(27, 2)    9.68    3.94   11.87  90.77 105.83  89.99 pr:    218.01, r:     436.02
UM TTTSOLUTION  5:  11 101(sub) 102(all), mI(27, 2)   11.20    3.95   13.03  90.39 114.76  90.06 pr:    261.73, r:     523.47
UM TTTSOLUTION  6:  12 102(sub) 94(all), hR( 9, 8)    3.94    3.94   19.37  89.71  90.75 119.74 pr:     87.20, r:     261.61
Peak table: 102(sub) 102(all)
Best cell:    95 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.45    90.07    90.46 prim:     43.58, red:     174.30
UM TTTSOLUTION  1:  13 95(sub) 102(all), cF( 1,12)    5.56    5.59    5.60  90.45  90.07  90.46 pr:     43.58, r:     174.30
UM TTTSOLUTION  2:  14 98(sub) 102(all), hP(12, 9)    3.94    3.94    9.69  90.75  89.70 119.74 pr:    130.78, r:     130.78
UM TTTSOLUTION  3:  15 102(sub) 102(all), mC(37, 2)   13.16    3.93    6.85  89.86  99.84  89.49 pr:    174.41, r:     348.82
UM TTTSOLUTION  4:  16 102(sub) 102(all), mI(27, 2)    9.68    3.94   11.87  90.77 105.83  89.99 pr:    218.01, r:     436.02
UM TTTSOLUTION  5:  17 101(sub) 102(all), mI(27, 2)   11.20    3.95   13.03  90.39 114.76  90.06 pr:    261.73, r:     523.47
UM TTTSOLUTION  6:  18 102(sub) 94(all), hR( 9, 8)    3.94    3.94   19.37  89.71  90.75 119.74 pr:     87.20, r:     261.61
Peak table: 102(sub) 102(all)
Best cell:    95 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.45    90.07    90.46 prim:     43.58, red:     174.30
UM TTTSOLUTION  1:  19 95(sub) 102(all), cF( 1,12)    5.56    5.59    5.60  90.45  90.07  90.46 pr:     43.58, r:     174.30
UM TTTSOLUTION  2:  20 98(sub) 102(all), hP(12, 9)    3.94    3.94    9.69  90.75  89.70 119.74 pr:    130.78, r:     130.78
UM TTTSOLUTION  3:  21 102(sub) 102(all), mC(37, 2)   13.16    3.93    6.85  89.86  99.84  89.49 pr:    174.41, r:     348.82
UM TTTSOLUTION  4:  22 102(sub) 102(all), mI(27, 2)    9.68    3.94   11.87  90.77 105.83  89.99 pr:    218.01, r:     436.02
UM TTTSOLUTION  5:  23 101(sub) 102(all), mI(27, 2)   11.20    3.95   13.03  90.39 114.76  90.06 pr:    261.73, r:     523.47
UM TTTSOLUTION  6:  24 102(sub) 94(all), hR( 9, 8)    3.94    3.94   19.37  89.71  90.75 119.74 pr:     87.20, r:     261.61
Peak table: 102(sub) 102(all)
Best cell:    95 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.45    90.07    90.46 prim:     43.58, red:     174.30
Make subset: 0.00001
Make T-vectors: 0.00583
Make unit cell: 0.08798
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:
       0.006993   -0.005445   -0.001436   (  0.000002    0.000011    0.000009 )
      -0.002515   -0.005132    0.006833   (  0.000001    0.000009    0.000007 )
      -0.002302   -0.002129   -0.003353   (  0.000001    0.000010    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.943(9)  3.944(10)       
      60.3(2)   60.7(2)   60.2(2)    
      V = 43.60(15) 
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
   UB - matrix:
       0.006987   -0.005445   -0.001430   (  0.000016    0.000003    0.000016 )
      -0.002515   -0.005133    0.006832   (  0.000015    0.000002    0.000015 )
      -0.002300   -0.002129   -0.003355   (  0.000014    0.000002    0.000015 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.943(9)  3.944(10)       
      60.3(2)   60.7(2)   60.2(2)    
      V = 43.60(15) 
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
   UB - matrix:
       0.006987   -0.005445   -0.001430   (  0.000016    0.000003    0.000016 )
      -0.002515   -0.005133    0.006832   (  0.000015    0.000002    0.000015 )
      -0.002300   -0.002129   -0.003355   (  0.000014    0.000002    0.000015 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.943(9)  3.944(10)       
      60.3(2)   60.7(2)   60.2(2)    
      V = 43.60(15) 
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:
       0.006987   -0.005445   -0.001430   (  0.000016    0.000003    0.000016 )
      -0.002515   -0.005133    0.006832   (  0.000015    0.000002    0.000015 )
      -0.002300   -0.002129   -0.003355   (  0.000014    0.000002    0.000015 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.943(9)  3.944(10)       
      60.3(2)   60.7(2)   60.2(2)    
      V = 43.60(15) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 102 obs out of 102 (total:102,skipped:0) (100.00%)
    unit cell:
       5.561(8)  5.596(8)  5.605(7)       
      90.50(12) 90.10(11) 90.43(12) 
      V = 174.4(4) 
    unit cell:
       5.5871(8)  5.5871(8)  5.5871(8)       
      90.0       90.0       90.0       
      V = 174.41(4) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 78 (total:78,skipped:0) (11.54%)
    unit cell:
       5.561(8)  5.596(8)  5.605(7)       
      90.50(12) 90.10(11) 90.43(12) 
      V = 174.4(4) 
    unit cell:
       5.5871(3)  5.5871(3)  5.5871(3)       
      90.0       90.0       90.0       
      V = 174.408(18) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 78 (total:78,skipped:0) (11.54%)
    unit cell:
       5.561(8)  5.596(8)  5.605(7)       
      90.50(12) 90.10(11) 90.43(12) 
      V = 174.4(4) 
    unit cell:
       5.5871(3)  5.5871(3)  5.5871(3)       
      90.0       90.0       90.0       
      V = 174.408(18) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 78 (total:78,skipped:0) (11.54%)
    unit cell:
       5.561(8)  5.596(8)  5.605(7)       
      90.50(12) 90.10(11) 90.43(12) 
      V = 174.4(4) 
    unit cell:
       5.5871(3)  5.5871(3)  5.5871(3)       
      90.0       90.0       90.0       
      V = 174.408(18) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.5%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 20.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 20.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 21.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.5%; starting indexation 11.5%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 78 (total:78,skipped:0) (11.54%)
    unit cell:
       5.561(8)  5.596(8)  5.605(7)       
      90.50(12) 90.10(11) 90.43(12) 
      V = 174.4(4) 
    unit cell:
       5.5871(3)  5.5871(3)  5.5871(3)       
      90.0       90.0       90.0       
      V = 174.408(18) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000009    0.000007 )
       0.002159   -0.003824    0.000849   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002215   -0.002742   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 78 (total:78,skipped:0) (11.54%)
    unit cell:
       5.561(8)  5.596(8)  5.605(7)       
      90.50(12) 90.10(11) 90.43(12) 
      V = 174.4(4) 
    unit cell:
       5.5871(3)  5.5871(3)  5.5871(3)       
      90.0       90.0       90.0       
      V = 174.408(18) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:24 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:24 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 317 peaks in the peak location table
317 peak locations are merged to 80 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 80 unindexed peaks to the CrysAlis peak table (80 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:24 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
94 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 1726738584!
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 88(sub) 94(all), cF( 1,12)    5.56    5.59    5.60  90.41  90.07  90.46 pr:     43.55, r:     174.20
UM TTTSOLUTION  2:   2 94(sub) 94(all), tI(15, 7)    3.93    3.96   16.81  89.74  89.61  89.66 pr:    130.72, r:     261.45
UM TTTSOLUTION  3:   3 94(sub) 94(all), mC(37, 2)   13.16    3.93    6.85  89.88  99.86  89.53 pr:    174.30, r:     348.60
UM TTTSOLUTION  4:   4 94(sub) 92(all), hR( 9, 8)    3.95    3.94   19.44  90.14  90.36 120.30 pr:     87.15, r:     261.45
Peak table: 94(sub) 94(all)
Best cell:    88 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.41    90.07    90.46 prim:     43.55, red:     174.20
UM TTTSOLUTION  1:   5 88(sub) 94(all), cF( 1,12)    5.56    5.59    5.60  90.41  90.07  90.46 pr:     43.55, r:     174.20
UM TTTSOLUTION  2:   6 94(sub) 94(all), hP(12, 9)    3.93    3.94    9.72  90.14  89.50 119.76 pr:    130.72, r:     130.72
UM TTTSOLUTION  3:   7 94(sub) 94(all), tP(11, 6)    3.93    3.96   11.21  89.74  89.61  89.66 pr:    174.30, r:     174.30
UM TTTSOLUTION  4:   8 93(sub) 94(all), mI(27, 2)    9.68    3.93   11.90  90.48 105.68  90.06 pr:    217.87, r:     435.75
UM TTTSOLUTION  5:   9 94(sub) 92(all), hR( 9, 8)    3.95    3.94   19.44  90.14  90.36 120.30 pr:     87.15, r:     261.45
Peak table: 94(sub) 94(all)
Best cell:    88 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.41    90.07    90.46 prim:     43.55, red:     174.20
UM TTTSOLUTION  1:  10 88(sub) 94(all), cF( 1,12)    5.56    5.59    5.60  90.41  90.07  90.46 pr:     43.55, r:     174.20
UM TTTSOLUTION  2:  11 94(sub) 94(all), hP(12, 9)    3.93    3.94    9.72  90.14  89.50 119.76 pr:    130.72, r:     130.72
UM TTTSOLUTION  3:  12 94(sub) 94(all), hR( 4, 8)   10.41   10.41    9.72  90.52  89.70 119.68 pr:    305.02, r:     915.07
UM TTTSOLUTION  4:  13 94(sub) 94(all), tI(18, 7)    8.80    8.85    5.59  89.43  89.73  90.33 pr:    217.87, r:     435.75
UM TTTSOLUTION  5:  14 94(sub) 94(all), tP(11, 6)    3.93    3.96   11.21  89.74  89.61  89.66 pr:    174.30, r:     174.30
UM TTTSOLUTION  6:  15 94(sub) 92(all), hR( 9, 8)    3.95    3.94   19.44  90.14  90.36 120.30 pr:     87.15, r:     261.45
Peak table: 94(sub) 94(all)
Best cell:    88 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.41    90.07    90.46 prim:     43.55, red:     174.20
UM TTTSOLUTION  1:  16 88(sub) 94(all), cF( 1,12)    5.56    5.59    5.60  90.41  90.07  90.46 pr:     43.55, r:     174.20
UM TTTSOLUTION  2:  17 94(sub) 94(all), hP(12, 9)    3.93    3.94    9.72  90.14  89.50 119.76 pr:    130.72, r:     130.72
UM TTTSOLUTION  3:  18 94(sub) 94(all), hR( 4, 8)   10.41   10.41    9.72  90.52  89.70 119.68 pr:    305.02, r:     915.07
UM TTTSOLUTION  4:  19 94(sub) 94(all), tI(15, 7)    5.56    5.59   11.21  89.54  89.91  90.44 pr:    174.30, r:     348.60
UM TTTSOLUTION  5:  20 94(sub) 94(all), tI(18, 7)    8.80    8.85    5.59  89.43  89.73  90.33 pr:    217.87, r:     435.75
UM TTTSOLUTION  6:  21 94(sub) 94(all), mI(17, 2)   11.12    8.87   10.42  90.56 122.02  89.61 pr:    435.75, r:     871.49
UM TTTSOLUTION  7:  22 94(sub) 92(all), hR( 9, 8)    3.95    3.94   19.44  90.14  90.36 120.30 pr:     87.15, r:     261.45
Peak table: 94(sub) 94(all)
Best cell:    88 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.41    90.07    90.46 prim:     43.55, red:     174.20
Make subset: 0.00000
Make T-vectors: 0.00526
Make unit cell: 0.07924
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:
       0.006997   -0.005444   -0.001439   (  0.000001    0.000009    0.000007 )
      -0.002519   -0.005133    0.006835   (  0.000001    0.000008    0.000007 )
      -0.002300   -0.002128   -0.003355   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(9)  3.943(9)  3.944(10)       
      60.3(2)   60.6(2)   60.2(2)    
      V = 43.57(15) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.006991   -0.005443   -0.001434   (  0.000016    0.000003    0.000017 )
      -0.002517   -0.005134    0.006833   (  0.000014    0.000002    0.000014 )
      -0.002299   -0.002129   -0.003356   (  0.000015    0.000002    0.000015 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(9)  3.943(9)  3.944(10)       
      60.3(2)   60.6(2)   60.2(2)    
      V = 43.57(15) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.006991   -0.005443   -0.001434   (  0.000016    0.000003    0.000017 )
      -0.002517   -0.005134    0.006833   (  0.000014    0.000002    0.000014 )
      -0.002299   -0.002129   -0.003356   (  0.000015    0.000002    0.000015 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(9)  3.943(9)  3.944(10)       
      60.3(2)   60.6(2)   60.2(2)    
      V = 43.57(15) 
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:
       0.006991   -0.005443   -0.001434   (  0.000016    0.000003    0.000017 )
      -0.002517   -0.005134    0.006833   (  0.000014    0.000002    0.000014 )
      -0.002299   -0.002129   -0.003356   (  0.000015    0.000002    0.000015 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(9)  3.943(9)  3.944(10)       
      60.3(2)   60.6(2)   60.2(2)    
      V = 43.57(15) 
   No constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
       5.561(8)  5.594(8)  5.603(8)       
      90.46(12) 90.09(11) 90.44(12) 
      V = 174.3(4) 
    unit cell:
       5.5860(9)  5.5860(9)  5.5860(9)       
      90.0       90.0       90.0       
      V = 174.30(5) 
   No constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 80 (total:80,skipped:0) (12.50%)
    unit cell:
       5.561(8)  5.594(8)  5.603(8)       
      90.46(12) 90.09(11) 90.44(12) 
      V = 174.3(4) 
    unit cell:
       5.586(6)  5.586(6)  5.586(6)       
      90.0      90.0      90.0      
      V = 174.3(3) 
   No constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 80 (total:80,skipped:0) (12.50%)
    unit cell:
       5.561(8)  5.594(8)  5.603(8)       
      90.46(12) 90.09(11) 90.44(12) 
      V = 174.3(4) 
    unit cell:
       5.586(6)  5.586(6)  5.586(6)       
      90.0      90.0      90.0      
      V = 174.3(3) 
   No constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 80 (total:80,skipped:0) (12.50%)
    unit cell:
       5.561(8)  5.594(8)  5.603(8)       
      90.46(12) 90.09(11) 90.44(12) 
      V = 174.3(4) 
    unit cell:
       5.586(6)  5.586(6)  5.586(6)       
      90.0      90.0      90.0      
      V = 174.3(3) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.2%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 16.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 16.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 18.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.2%; starting indexation 11.2%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 80 (total:80,skipped:0) (12.50%)
    unit cell:
       5.561(8)  5.594(8)  5.603(8)       
      90.46(12) 90.09(11) 90.44(12) 
      V = 174.3(4) 
    unit cell:
       5.586(6)  5.586(6)  5.586(6)       
      90.0      90.0      90.0      
      V = 174.3(3) 
   No constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000774   -0.003439   (  0.000001    0.000009    0.000008 )
       0.002158   -0.003825    0.000850   (  0.000001    0.000008    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 80 (total:80,skipped:0) (12.50%)
    unit cell:
       5.561(8)  5.594(8)  5.603(8)       
      90.46(12) 90.09(11) 90.44(12) 
      V = 174.3(4) 
    unit cell:
       5.586(6)  5.586(6)  5.586(6)       
      90.0      90.0      90.0      
      V = 174.3(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:25 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:25 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 329 peaks in the peak location table
329 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 11:36:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
94 peak differences on 49 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738585!
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) 94(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.14  90.34 pr:     43.54, r:     174.17
UM TTTSOLUTION  2:   2 91(sub) 94(all), hP(12, 9)    3.93    3.94    9.71  90.06  89.54 119.73 pr:    130.60, r:     130.60
UM TTTSOLUTION  3:   3 94(sub) 94(all), hR( 4, 8)   10.38   10.47    9.68  89.95  90.01 119.64 pr:    304.80, r:     914.41
UM TTTSOLUTION  4:   4 91(sub) 94(all), tI(18, 7)    8.88    8.82    5.56  89.65  89.95  90.24 pr:    217.67, r:     435.35
UM TTTSOLUTION  5:   5 89(sub) 94(all), oC(23, 4)    7.94   11.12    3.94  90.35  89.84  89.88 pr:    174.10, r:     348.20
UM TTTSOLUTION  6:   6 94(sub) 94(all), oP(32, 3)    3.94    6.83    9.71  90.50  90.06  90.37 pr:    261.26, r:     261.26
UM TTTSOLUTION  7:   7 94(sub) 94(all), mI(27, 2)   11.21    5.59   12.44  90.50 116.63  89.56 pr:    348.35, r:     696.69
Peak table: 94(sub) 94(all)
Best cell:    94 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.14    90.34 prim:     43.54, red:     174.17
UM TTTSOLUTION  1:   8 94(sub) 94(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.14  90.34 pr:     43.54, r:     174.17
UM TTTSOLUTION  2:   9 91(sub) 94(all), hP(12, 9)    3.93    3.94    9.71  90.06  89.54 119.73 pr:    130.60, r:     130.60
UM TTTSOLUTION  3:  10 94(sub) 94(all), hR( 4, 8)   10.38   10.47    9.68  89.95  90.01 119.64 pr:    304.80, r:     914.41
UM TTTSOLUTION  4:  11 91(sub) 94(all), tI(18, 7)    8.88    8.82    5.56  89.65  89.95  90.24 pr:    217.67, r:     435.35
UM TTTSOLUTION  5:  12 89(sub) 94(all), oC(23, 4)    7.94   11.12    3.94  90.35  89.84  89.88 pr:    174.10, r:     348.20
UM TTTSOLUTION  6:  13 94(sub) 94(all), oP(32, 3)    3.94    6.83    9.71  90.50  90.06  90.37 pr:    261.26, r:     261.26
UM TTTSOLUTION  7:  14 94(sub) 94(all), mI(27, 2)   11.21    5.59   12.44  90.50 116.63  89.56 pr:    348.35, r:     696.69
Peak table: 94(sub) 94(all)
Best cell:    94 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.14    90.34 prim:     43.54, red:     174.17
UM TTTSOLUTION  1:  15 94(sub) 94(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.14  90.34 pr:     43.54, r:     174.17
UM TTTSOLUTION  2:  16 91(sub) 94(all), hP(12, 9)    3.93    3.94    9.71  90.06  89.54 119.73 pr:    130.60, r:     130.60
UM TTTSOLUTION  3:  17 94(sub) 94(all), hR( 4, 8)   10.38   10.47    9.68  89.95  90.01 119.64 pr:    304.80, r:     914.41
UM TTTSOLUTION  4:  18 91(sub) 94(all), tI(18, 7)    8.88    8.82    5.56  89.65  89.95  90.24 pr:    217.67, r:     435.35
UM TTTSOLUTION  5:  19 89(sub) 94(all), oC(23, 4)    7.94   11.12    3.94  90.35  89.84  89.88 pr:    174.10, r:     348.20
UM TTTSOLUTION  6:  20 94(sub) 94(all), oP(32, 3)    3.94    6.83    9.71  90.50  90.06  90.37 pr:    261.26, r:     261.26
UM TTTSOLUTION  7:  21 94(sub) 94(all), mI(27, 2)   11.21    5.59   12.44  90.50 116.63  89.56 pr:    348.35, r:     696.69
Peak table: 94(sub) 94(all)
Best cell:    94 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.14    90.34 prim:     43.54, red:     174.17
UM TTTSOLUTION  1:  22 94(sub) 94(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.14  90.34 pr:     43.54, r:     174.17
UM TTTSOLUTION  2:  23 91(sub) 94(all), hP(12, 9)    3.93    3.94    9.71  90.06  89.54 119.73 pr:    130.60, r:     130.60
UM TTTSOLUTION  3:  24 94(sub) 94(all), hR( 4, 8)   10.38   10.47    9.68  89.95  90.01 119.64 pr:    304.80, r:     914.41
UM TTTSOLUTION  4:  25 91(sub) 94(all), tI(18, 7)    8.88    8.82    5.56  89.65  89.95  90.24 pr:    217.67, r:     435.35
UM TTTSOLUTION  5:  26 89(sub) 94(all), oC(23, 4)    7.94   11.12    3.94  90.35  89.84  89.88 pr:    174.10, r:     348.20
UM TTTSOLUTION  6:  27 94(sub) 94(all), oP(32, 3)    3.94    6.83    9.71  90.50  90.06  90.37 pr:    261.26, r:     261.26
UM TTTSOLUTION  7:  28 94(sub) 94(all), mI(27, 2)   11.21    5.59   12.44  90.50 116.63  89.56 pr:    348.35, r:     696.69
Peak table: 94(sub) 94(all)
Best cell:    94 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.14    90.34 prim:     43.54, red:     174.17
Make subset: 0.00001
Make T-vectors: 0.01429
Make unit cell: 0.10180
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:
       0.006984   -0.005445   -0.001426   (  0.000001    0.000009    0.000008 )
      -0.002529   -0.005137    0.006844   (  0.000001    0.000008    0.000007 )
      -0.002296   -0.002128   -0.003359   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000060   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.942(9)  3.943(10)       
      60.2(2)   60.6(2)   60.3(2)    
      V = 43.54(14) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.006984   -0.005445   -0.001426   (  0.000015    0.000002    0.000016 )
      -0.002529   -0.005137    0.006844   (  0.000014    0.000002    0.000014 )
      -0.002296   -0.002128   -0.003359   (  0.000015    0.000002    0.000015 )
   M - matrix:
       0.000060   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.942(9)  3.943(10)       
      60.2(2)   60.6(2)   60.3(2)    
      V = 43.54(14) 
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
   UB - matrix:
       0.006984   -0.005445   -0.001426   (  0.000015    0.000002    0.000016 )
      -0.002529   -0.005137    0.006844   (  0.000014    0.000002    0.000014 )
      -0.002296   -0.002128   -0.003359   (  0.000015    0.000002    0.000015 )
   M - matrix:
       0.000060   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.942(9)  3.943(10)       
      60.2(2)   60.6(2)   60.3(2)    
      V = 43.54(14) 
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:
       0.006984   -0.005445   -0.001426   (  0.000015    0.000002    0.000016 )
      -0.002529   -0.005137    0.006844   (  0.000014    0.000002    0.000014 )
      -0.002296   -0.002128   -0.003359   (  0.000015    0.000002    0.000015 )
   M - matrix:
       0.000060   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(9)  3.942(9)  3.943(10)       
      60.2(2)   60.6(2)   60.3(2)    
      V = 43.54(14) 
   No constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 94 obs out of 94 (total:94,skipped:0) (100.00%)
    unit cell:
       5.561(7)  5.588(8)  5.604(7)       
      90.44(11) 90.14(11) 90.34(11) 
      V = 174.2(4) 
    unit cell:
       5.5846(8)  5.5846(8)  5.5846(8)       
      90.0       90.0       90.0       
      V = 174.17(4) 
   No constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 83 (total:83,skipped:0) (13.25%)
    unit cell:
       5.561(7)  5.588(8)  5.604(7)       
      90.44(11) 90.14(11) 90.34(11) 
      V = 174.2(4) 
    unit cell:
       5.585(6)  5.585(6)  5.585(6)       
      90.0      90.0      90.0      
      V = 174.2(3) 
   No constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 83 (total:83,skipped:0) (13.25%)
    unit cell:
       5.561(7)  5.588(8)  5.604(7)       
      90.44(11) 90.14(11) 90.34(11) 
      V = 174.2(4) 
    unit cell:
       5.585(6)  5.585(6)  5.585(6)       
      90.0      90.0      90.0      
      V = 174.2(3) 
   No constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 83 (total:83,skipped:0) (13.25%)
    unit cell:
       5.561(7)  5.588(8)  5.604(7)       
      90.44(11) 90.14(11) 90.34(11) 
      V = 174.2(4) 
    unit cell:
       5.585(6)  5.585(6)  5.585(6)       
      90.0      90.0      90.0      
      V = 174.2(3) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.0%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 25.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 25.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 20.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.0%; starting indexation 12.0%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 83 (total:83,skipped:0) (13.25%)
    unit cell:
       5.561(7)  5.588(8)  5.604(7)       
      90.44(11) 90.14(11) 90.34(11) 
      V = 174.2(4) 
    unit cell:
       5.585(6)  5.585(6)  5.585(6)       
      90.0      90.0      90.0      
      V = 174.2(3) 
   No constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000769   -0.003436   (  0.000001    0.000008    0.000007 )
       0.002158   -0.003833    0.000853   (  0.000001    0.000007    0.000007 )
      -0.002827   -0.002212   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 83 (total:83,skipped:0) (13.25%)
    unit cell:
       5.561(7)  5.588(8)  5.604(7)       
      90.44(11) 90.14(11) 90.34(11) 
      V = 174.2(4) 
    unit cell:
       5.585(6)  5.585(6)  5.585(6)       
      90.0      90.0      90.0      
      V = 174.2(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:26 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:26 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: 348 peaks in the peak location table
348 peak locations are merged to 89 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 89 unindexed peaks to the CrysAlis peak table (89 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:26 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
110 peak differences on 52 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738586!
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:   1 105(sub) 110(all), cF( 1,12)    5.56    5.60    5.61  90.58  90.15  90.35 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:   2 105(sub) 110(all), cP( 3,10)    5.56    5.59    5.61  90.53  90.16  90.32 pr:    174.45, r:     174.45
UM TTTSOLUTION  3:   3 105(sub) 110(all), hP(12, 9)    3.93    3.94    9.68  90.02  89.98 119.27 pr:    130.95, r:     130.95
UM TTTSOLUTION  4:   4 105(sub) 110(all), tP(11, 6)    5.60    5.61   11.12  90.17  90.34  90.55 pr:    348.95, r:     348.95
UM TTTSOLUTION  5:   5 110(sub) 108(all), oP(32, 3)    3.93    5.61   11.87  89.70  89.62  89.49 pr:    261.84, r:     261.84
UM TTTSOLUTION  6:   6 110(sub) 106(all), oC(38, 4)    5.61   12.47   12.48  89.48  90.13  90.57 pr:    436.40, r:     872.80
UM TTTSOLUTION  7:   7 106(sub) 106(all), aP(44, 0)    8.85    9.62   10.47 108.18  90.27 111.04 pr:    783.55, r:     783.55
Peak table: 110(sub) 110(all)
Best cell:   105 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.58    90.15    90.35 prim:     43.65, red:     174.60
UM TTTSOLUTION  1:   8 105(sub) 110(all), cF( 1,12)    5.56    5.60    5.61  90.58  90.15  90.35 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:   9 105(sub) 110(all), cP( 3,10)    5.56    5.59    5.61  90.53  90.16  90.32 pr:    174.45, r:     174.45
UM TTTSOLUTION  3:  10 105(sub) 110(all), hP(12, 9)    3.93    3.94    9.68  90.02  89.98 119.27 pr:    130.95, r:     130.95
UM TTTSOLUTION  4:  11 105(sub) 110(all), tP(11, 6)    5.60    5.61   11.12  90.17  90.34  90.55 pr:    348.95, r:     348.95
UM TTTSOLUTION  5:  12 110(sub) 108(all), oP(32, 3)    3.93    5.61   11.87  89.70  89.62  89.49 pr:    261.84, r:     261.84
UM TTTSOLUTION  6:  13 110(sub) 106(all), oC(38, 4)    5.61   12.47   12.48  89.48  90.13  90.57 pr:    436.40, r:     872.80
UM TTTSOLUTION  7:  14 106(sub) 106(all), aP(44, 0)    8.85    9.62   10.47 108.18  90.27 111.04 pr:    783.55, r:     783.55
Peak table: 110(sub) 110(all)
Best cell:   105 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.58    90.15    90.35 prim:     43.65, red:     174.60
UM TTTSOLUTION  1:  15 105(sub) 110(all), cF( 1,12)    5.56    5.60    5.61  90.58  90.15  90.35 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:  16 105(sub) 110(all), cP( 3,10)    5.56    5.59    5.61  90.53  90.16  90.32 pr:    174.45, r:     174.45
UM TTTSOLUTION  3:  17 105(sub) 110(all), hP(12, 9)    3.93    3.94    9.68  90.02  89.98 119.27 pr:    130.95, r:     130.95
UM TTTSOLUTION  4:  18 105(sub) 110(all), tP(11, 6)    5.60    5.61   11.12  90.17  90.34  90.55 pr:    348.95, r:     348.95
UM TTTSOLUTION  5:  19 110(sub) 108(all), oP(32, 3)    3.93    5.61   11.87  89.70  89.62  89.49 pr:    261.84, r:     261.84
UM TTTSOLUTION  6:  20 106(sub) 106(all), hR( 9, 8)    3.95    3.98   19.24  89.81  90.31 120.17 pr:     87.27, r:     261.80
UM TTTSOLUTION  7:  21 110(sub) 106(all), oC(38, 4)    5.61   12.47   12.48  89.48  90.13  90.57 pr:    436.40, r:     872.80
Peak table: 110(sub) 110(all)
Best cell:   105 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.58    90.15    90.35 prim:     43.65, red:     174.60
UM TTTSOLUTION  1:  22 105(sub) 110(all), cF( 1,12)    5.56    5.60    5.61  90.58  90.15  90.35 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:  23 105(sub) 110(all), cP( 3,10)    5.56    5.59    5.61  90.53  90.16  90.32 pr:    174.45, r:     174.45
UM TTTSOLUTION  3:  24 105(sub) 110(all), hP(12, 9)    3.93    3.94    9.68  90.02  89.98 119.27 pr:    130.95, r:     130.95
UM TTTSOLUTION  4:  25 105(sub) 110(all), tP(11, 6)    5.60    5.61   11.12  90.17  90.34  90.55 pr:    348.95, r:     348.95
UM TTTSOLUTION  5:  26 110(sub) 108(all), oP(32, 3)    3.93    5.61   11.87  89.70  89.62  89.49 pr:    261.84, r:     261.84
UM TTTSOLUTION  6:  27 106(sub) 106(all), hR( 9, 8)    3.95    3.98   19.24  89.81  90.31 120.17 pr:     87.27, r:     261.80
UM TTTSOLUTION  7:  28 110(sub) 106(all), oC(38, 4)    5.61   12.47   12.48  89.48  90.13  90.57 pr:    436.40, r:     872.80
Peak table: 110(sub) 110(all)
Best cell:   105 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.58    90.15    90.35 prim:     43.65, red:     174.60
Make subset: 0.00000
Make T-vectors: 0.00694
Make unit cell: 0.10086
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:
       0.006974   -0.005448   -0.001417   (  0.000001    0.000008    0.000007 )
      -0.002515   -0.005133    0.006831   (  0.000001    0.000007    0.000007 )
      -0.002297   -0.002129   -0.003358   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(9)  3.942(9)  3.944(10)       
      60.2(3)   60.7(2)   60.3(2)    
      V = 43.64(15) 
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
       0.006975   -0.005448   -0.001418   (  0.000017    0.000002    0.000018 )
      -0.002516   -0.005133    0.006833   (  0.000019    0.000002    0.000020 )
      -0.002298   -0.002129   -0.003357   (  0.000013    0.000002    0.000014 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(9)  3.942(9)  3.944(10)       
      60.2(3)   60.7(2)   60.3(2)    
      V = 43.64(15) 
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
   UB - matrix:
       0.006975   -0.005448   -0.001418   (  0.000017    0.000002    0.000018 )
      -0.002516   -0.005133    0.006833   (  0.000019    0.000002    0.000020 )
      -0.002298   -0.002129   -0.003357   (  0.000013    0.000002    0.000014 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(9)  3.942(9)  3.944(10)       
      60.2(3)   60.7(2)   60.3(2)    
      V = 43.64(15) 
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:
       0.006975   -0.005448   -0.001418   (  0.000017    0.000002    0.000018 )
      -0.002516   -0.005133    0.006833   (  0.000019    0.000002    0.000020 )
      -0.002298   -0.002129   -0.003357   (  0.000013    0.000002    0.000014 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(9)  3.942(9)  3.944(10)       
      60.2(3)   60.7(2)   60.3(2)    
      V = 43.64(15) 
   No constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 110 obs out of 110 (total:110,skipped:0) (100.00%)
    unit cell:
       5.561(8)  5.598(10)  5.608(8)       
      90.57(13) 90.14(12)  90.36(13) 
      V = 174.6(5) 
    unit cell:
       5.5888(8)  5.5888(8)  5.5888(8)       
      90.0       90.0       90.0       
      V = 174.56(4) 
   No constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 89 (total:89,skipped:0) (11.24%)
    unit cell:
       5.561(8)  5.598(10)  5.608(8)       
      90.57(13) 90.14(12)  90.36(13) 
      V = 174.6(5) 
    unit cell:
       5.5888(3)  5.5888(3)  5.5888(3)       
      90.0       90.0       90.0       
      V = 174.561(18) 
   No constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 89 (total:89,skipped:0) (11.24%)
    unit cell:
       5.561(8)  5.598(10)  5.608(8)       
      90.57(13) 90.14(12)  90.36(13) 
      V = 174.6(5) 
    unit cell:
       5.5888(3)  5.5888(3)  5.5888(3)       
      90.0       90.0       90.0       
      V = 174.561(18) 
   No constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 89 (total:89,skipped:0) (11.24%)
    unit cell:
       5.561(8)  5.598(10)  5.608(8)       
      90.57(13) 90.14(12)  90.36(13) 
      V = 174.6(5) 
    unit cell:
       5.5888(3)  5.5888(3)  5.5888(3)       
      90.0       90.0       90.0       
      V = 174.561(18) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.2%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 18.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 18.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 23.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 16.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.2%; starting indexation 11.2%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000017    0.000015   -0.000003   ( 170.508496   119.203001   85.555192 )
       0.000015    0.000018    0.000006   ( 119.203001   166.626152   85.555192 )
      -0.000003    0.000006    0.000017   ( 85.555192   85.555192    0.000017 )
   Constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 89 (total:89,skipped:0) (11.24%)
    unit cell:
       5.561(8)  5.598(10)  5.608(8)       
      90.57(13) 90.14(12)  90.36(13) 
      V = 174.6(5) 
    unit cell:
       5.5888(3)  5.5888(3)  5.5888(3)       
      90.0       90.0       90.0       
      V = 174.561(18) 
   No constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000017    0.000015   -0.000003   ( 170.508496   119.203001   85.555192 )
       0.000015    0.000018    0.000006   ( 119.203001   166.626152   85.555192 )
      -0.000003    0.000006    0.000017   ( 85.555192   85.555192    0.000017 )
   Constraint
   UB - matrix:
       0.002778    0.000764   -0.003433   (  0.000001    0.000009    0.000009 )
       0.002158   -0.003824    0.000850   (  0.000002    0.000010    0.000009 )
      -0.002828   -0.002213   -0.002743   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 10 obs out of 89 (total:89,skipped:0) (11.24%)
    unit cell:
       5.561(8)  5.598(10)  5.608(8)       
      90.57(13) 90.14(12)  90.36(13) 
      V = 174.6(5) 
    unit cell:
       5.5888(3)  5.5888(3)  5.5888(3)       
      90.0       90.0       90.0       
      V = 174.561(18) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:26 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:26 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: 357 peaks in the peak location table
357 peak locations are merged to 89 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 89 unindexed peaks to the CrysAlis peak table (89 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:26 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
96 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 1726738586!
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), cF( 1,12)    5.56    5.58    5.60  90.40  90.13  90.36 pr:     43.50, r:     173.99
UM TTTSOLUTION  2:   2 96(sub) 96(all), hP(12, 9)    3.94    3.94    9.68  90.67  89.63 119.82 pr:    130.49, r:     130.49
UM TTTSOLUTION  3:   3 96(sub) 96(all), oC(23, 4)   11.21   15.71    3.95  89.77  89.81  89.62 pr:    347.99, r:     695.97
UM TTTSOLUTION  4:   4 96(sub) 96(all), oP(32, 3)    3.95    5.60    7.86  89.62  89.77  89.81 pr:    173.99, r:     173.99
UM TTTSOLUTION  5:   5 95(sub) 96(all), mI(27, 2)   13.01    3.95   11.21  90.19 115.13  90.12 pr:    260.96, r:     521.92
UM TTTSOLUTION  6:   6 95(sub) 96(all), mI(39, 2)    9.62    3.95   16.34  89.67 101.43  90.35 pr:    304.45, r:     608.90
UM TTTSOLUTION  7:   7 96(sub) 92(all), oI(42, 4)    3.94    5.56   19.85  90.16  90.20  90.35 pr:    217.49, r:     434.98
Peak table: 96(sub) 96(all)
Best cell:    96 indexed, Niggli cF( 1,12):     5.56     5.58     5.60    90.40    90.13    90.36 prim:     43.50, red:     173.99
UM TTTSOLUTION  1:   8 96(sub) 96(all), cF( 1,12)    5.56    5.58    5.60  90.40  90.13  90.36 pr:     43.50, r:     173.99
UM TTTSOLUTION  2:   9 96(sub) 96(all), hP(12, 9)    3.94    3.94    9.68  90.67  89.63 119.82 pr:    130.49, r:     130.49
UM TTTSOLUTION  3:  10 96(sub) 96(all), oC(23, 4)   11.21   15.71    3.95  89.77  89.81  89.62 pr:    347.99, r:     695.97
UM TTTSOLUTION  4:  11 96(sub) 96(all), oP(32, 3)    3.95    5.60    7.86  89.62  89.77  89.81 pr:    173.99, r:     173.99
UM TTTSOLUTION  5:  12 95(sub) 96(all), mI(27, 2)   13.01    3.95   11.21  90.19 115.13  90.12 pr:    260.96, r:     521.92
UM TTTSOLUTION  6:  13 95(sub) 96(all), mI(39, 2)    9.62    3.95   16.34  89.67 101.43  90.35 pr:    304.45, r:     608.90
UM TTTSOLUTION  7:  14 93(sub) 92(all), hR( 9, 8)    3.95    3.94   19.41  90.03  90.37 120.31 pr:     86.99, r:     260.98
Peak table: 96(sub) 96(all)
Best cell:    96 indexed, Niggli cF( 1,12):     5.56     5.58     5.60    90.40    90.13    90.36 prim:     43.50, red:     173.99
UM TTTSOLUTION  1:  15 96(sub) 96(all), cF( 1,12)    5.56    5.58    5.60  90.40  90.13  90.36 pr:     43.50, r:     173.99
UM TTTSOLUTION  2:  16 96(sub) 96(all), hP(12, 9)    3.94    3.94    9.68  90.67  89.63 119.82 pr:    130.49, r:     130.49
UM TTTSOLUTION  3:  17 96(sub) 96(all), oC(23, 4)   11.21   15.71    3.95  89.77  89.81  89.62 pr:    347.99, r:     695.97
UM TTTSOLUTION  4:  18 96(sub) 96(all), oP(32, 3)    3.95    5.60    7.86  89.62  89.77  89.81 pr:    173.99, r:     173.99
UM TTTSOLUTION  5:  19 96(sub) 96(all), mI(27, 2)   11.88    3.95    9.62  90.34 105.55  90.17 pr:    217.49, r:     434.98
UM TTTSOLUTION  6:  20 95(sub) 96(all), mI(27, 2)   13.01    3.95   11.21  90.19 115.13  90.12 pr:    260.96, r:     521.92
UM TTTSOLUTION  7:  21 95(sub) 96(all), mI(39, 2)    9.62    3.95   16.34  89.67 101.43  90.35 pr:    304.45, r:     608.90
Peak table: 96(sub) 96(all)
Best cell:    96 indexed, Niggli cF( 1,12):     5.56     5.58     5.60    90.40    90.13    90.36 prim:     43.50, red:     173.99
UM TTTSOLUTION  1:  22 96(sub) 96(all), cF( 1,12)    5.56    5.58    5.60  90.40  90.13  90.36 pr:     43.50, r:     173.99
UM TTTSOLUTION  2:  23 96(sub) 96(all), hP(12, 9)    3.94    3.94    9.68  90.67  89.63 119.82 pr:    130.49, r:     130.49
UM TTTSOLUTION  3:  24 96(sub) 96(all), oC(23, 4)   11.21   15.71    3.95  89.77  89.81  89.62 pr:    347.99, r:     695.97
UM TTTSOLUTION  4:  25 96(sub) 96(all), oP(32, 3)    3.95    5.60    7.86  89.62  89.77  89.81 pr:    173.99, r:     173.99
UM TTTSOLUTION  5:  26 96(sub) 96(all), mI(27, 2)   11.88    3.95    9.62  90.34 105.55  90.17 pr:    217.49, r:     434.98
UM TTTSOLUTION  6:  27 95(sub) 96(all), mI(27, 2)   13.01    3.95   11.21  90.19 115.13  90.12 pr:    260.96, r:     521.92
UM TTTSOLUTION  7:  28 95(sub) 96(all), mI(39, 2)    9.62    3.95   16.34  89.67 101.43  90.35 pr:    304.45, r:     608.90
Peak table: 96(sub) 96(all)
Best cell:    96 indexed, Niggli cF( 1,12):     5.56     5.58     5.60    90.40    90.13    90.36 prim:     43.50, red:     173.99
Make subset: 0.00001
Make T-vectors: 0.00865
Make unit cell: 0.09742
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:
       0.006987   -0.005444   -0.001429   (  0.000001    0.000009    0.000009 )
      -0.002533   -0.005138    0.006848   (  0.000002    0.000010    0.000009 )
      -0.002299   -0.002129   -0.003356   (  0.000001    0.000007    0.000007 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(9)  3.941(9)  3.943(9)       
      60.2(2)   60.6(2)   60.3(2)   
      V = 43.50(14) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
       0.006987   -0.005444   -0.001429   (  0.000015    0.000002    0.000016 )
      -0.002533   -0.005138    0.006848   (  0.000014    0.000002    0.000014 )
      -0.002299   -0.002129   -0.003356   (  0.000014    0.000002    0.000015 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(9)  3.941(9)  3.943(9)       
      60.2(2)   60.6(2)   60.3(2)   
      V = 43.50(14) 
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
   UB - matrix:
       0.006987   -0.005444   -0.001429   (  0.000015    0.000002    0.000016 )
      -0.002533   -0.005138    0.006848   (  0.000014    0.000002    0.000014 )
      -0.002299   -0.002129   -0.003356   (  0.000014    0.000002    0.000015 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(9)  3.941(9)  3.943(9)       
      60.2(2)   60.6(2)   60.3(2)   
      V = 43.50(14) 
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:
       0.006987   -0.005444   -0.001429   (  0.000015    0.000002    0.000016 )
      -0.002533   -0.005138    0.006848   (  0.000014    0.000002    0.000014 )
      -0.002299   -0.002129   -0.003356   (  0.000014    0.000002    0.000015 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(9)  3.941(9)  3.943(9)       
      60.2(2)   60.6(2)   60.3(2)   
      V = 43.50(14) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 96 obs out of 96 (total:96,skipped:0) (100.00%)
    unit cell:
       5.561(7)  5.584(8)  5.604(7)       
      90.40(11) 90.13(11) 90.36(11) 
      V = 174.0(4) 
    unit cell:
       5.5827(8)  5.5827(8)  5.5827(8)       
      90.0       90.0       90.0       
      V = 173.99(4) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 89 (total:89,skipped:0) (12.36%)
    unit cell:
       5.561(7)  5.584(8)  5.604(7)       
      90.40(11) 90.13(11) 90.36(11) 
      V = 174.0(4) 
    unit cell:
       5.583(6)  5.583(6)  5.583(6)       
      90.0      90.0      90.0      
      V = 174.0(3) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 89 (total:89,skipped:0) (12.36%)
    unit cell:
       5.561(7)  5.584(8)  5.604(7)       
      90.40(11) 90.13(11) 90.36(11) 
      V = 174.0(4) 
    unit cell:
       5.583(6)  5.583(6)  5.583(6)       
      90.0      90.0      90.0      
      V = 174.0(3) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 89 (total:89,skipped:0) (12.36%)
    unit cell:
       5.561(7)  5.584(8)  5.604(7)       
      90.40(11) 90.13(11) 90.36(11) 
      V = 174.0(4) 
    unit cell:
       5.583(6)  5.583(6)  5.583(6)       
      90.0      90.0      90.0      
      V = 174.0(3) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.2%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 18.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 18.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 23.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 16.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.2%; starting indexation 11.2%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000017    0.000015   -0.000003   ( 165.643551   112.932815   82.597640 )
       0.000015    0.000018    0.000006   ( 112.932815   153.549655   82.597640 )
      -0.000003    0.000006    0.000017   ( 82.597640   82.597640    0.000017 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 89 (total:89,skipped:0) (12.36%)
    unit cell:
       5.561(7)  5.584(8)  5.604(7)       
      90.40(11) 90.13(11) 90.36(11) 
      V = 174.0(4) 
    unit cell:
       5.583(6)  5.583(6)  5.583(6)       
      90.0      90.0      90.0      
      V = 174.0(3) 
   No constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000017    0.000015   -0.000003   ( 165.643551   112.932815   82.597640 )
       0.000015    0.000018    0.000006   ( 112.932815   153.549655   82.597640 )
      -0.000003    0.000006    0.000017   ( 82.597640   82.597640    0.000017 )
   Constraint
   UB - matrix:
       0.002779    0.000771   -0.003437   (  0.000001    0.000008    0.000007 )
       0.002157   -0.003836    0.000855   (  0.000001    0.000007    0.000007 )
      -0.002828   -0.002214   -0.002743   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 89 (total:89,skipped:0) (12.36%)
    unit cell:
       5.561(7)  5.584(8)  5.604(7)       
      90.40(11) 90.13(11) 90.36(11) 
      V = 174.0(4) 
    unit cell:
       5.583(6)  5.583(6)  5.583(6)       
      90.0      90.0      90.0      
      V = 174.0(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:27 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:27 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 380 peaks in the peak location table
380 peak locations are merged to 95 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 95 unindexed peaks to the CrysAlis peak table (95 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:27 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
108 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 1726738587!
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:   1 103(sub) 108(all), cF( 1,12)    5.60    5.56    5.59  90.13  90.37  90.39 pr:     43.49, r:     173.97
UM TTTSOLUTION  2:   2 108(sub) 108(all), hP(12, 9)    3.94    3.94    9.68  90.12  89.46 119.67 pr:    130.52, r:     130.52
UM TTTSOLUTION  3:   3 108(sub) 108(all), tI(15, 7)    5.56    5.60   11.18  89.62  89.88  90.40 pr:    174.02, r:     348.05
UM TTTSOLUTION  4:   4 99(sub) 108(all), tP(11, 6)    5.56    5.59   11.20  90.36  90.39  90.14 pr:    347.90, r:     347.90
UM TTTSOLUTION  5:   5 106(sub) 106(all), oC(38, 4)    5.56   12.47   12.55  89.87  89.74  90.30 pr:    435.08, r:     870.16
UM TTTSOLUTION  6:   6 108(sub) 104(all), oI(42, 4)    3.94    5.56   19.84  90.20  90.11  89.63 pr:    217.53, r:     435.06
UM TTTSOLUTION  7:   7 108(sub) 104(all), oC(36, 4)    5.56   16.80    5.59  90.38  90.12  90.40 pr:    261.04, r:     522.07
Peak table: 108(sub) 108(all)
Best cell:   103 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.13    90.37    90.39 prim:     43.49, red:     173.97
UM TTTSOLUTION  1:   8 103(sub) 108(all), cF( 1,12)    5.60    5.56    5.59  90.13  90.37  90.39 pr:     43.49, r:     173.97
UM TTTSOLUTION  2:   9 108(sub) 108(all), hP(12, 9)    3.94    3.94    9.68  90.12  89.46 119.67 pr:    130.52, r:     130.52
UM TTTSOLUTION  3:  10 108(sub) 108(all), tI(15, 7)    5.56    5.60   11.18  89.62  89.88  90.40 pr:    174.02, r:     348.05
UM TTTSOLUTION  4:  11 102(sub) 108(all), tI(18, 7)    8.82    8.83    5.59  89.62  90.01  90.55 pr:    217.50, r:     434.99
UM TTTSOLUTION  5:  12 99(sub) 108(all), tP(11, 6)    5.56    5.59   11.20  90.36  90.39  90.14 pr:    347.90, r:     347.90
UM TTTSOLUTION  6:  13 106(sub) 106(all), oC(38, 4)    5.56   12.47   12.55  89.87  89.74  90.30 pr:    435.08, r:     870.16
UM TTTSOLUTION  7:  14 104(sub) 104(all), hR( 9, 8)    3.95    3.94   19.41  90.26  90.24 120.21 pr:     87.01, r:     261.03
Peak table: 108(sub) 108(all)
Best cell:   103 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.13    90.37    90.39 prim:     43.49, red:     173.97
UM TTTSOLUTION  1:  15 103(sub) 108(all), cF( 1,12)    5.60    5.56    5.59  90.13  90.37  90.39 pr:     43.49, r:     173.97
UM TTTSOLUTION  2:  16 108(sub) 108(all), hP(12, 9)    3.94    3.94    9.68  90.12  89.46 119.67 pr:    130.52, r:     130.52
UM TTTSOLUTION  3:  17 108(sub) 108(all), tI(15, 7)    5.56    5.60   11.18  89.62  89.88  90.40 pr:    174.02, r:     348.05
UM TTTSOLUTION  4:  18 102(sub) 108(all), tI(18, 7)    8.82    8.83    5.59  89.62  90.01  90.55 pr:    217.50, r:     434.99
UM TTTSOLUTION  5:  19 99(sub) 108(all), tP(11, 6)    5.56    5.59   11.20  90.36  90.39  90.14 pr:    347.90, r:     347.90
UM TTTSOLUTION  6:  20 106(sub) 106(all), oC(38, 4)    5.56   12.47   12.55  89.87  89.74  90.30 pr:    435.08, r:     870.16
UM TTTSOLUTION  7:  21 104(sub) 104(all), hR( 9, 8)    3.95    3.94   19.41  90.26  90.24 120.21 pr:     87.01, r:     261.03
Peak table: 108(sub) 108(all)
Best cell:   103 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.13    90.37    90.39 prim:     43.49, red:     173.97
UM TTTSOLUTION  1:  22 103(sub) 108(all), cF( 1,12)    5.60    5.56    5.59  90.13  90.37  90.39 pr:     43.49, r:     173.97
UM TTTSOLUTION  2:  23 108(sub) 108(all), hP(12, 9)    3.94    3.94    9.68  90.12  89.46 119.67 pr:    130.52, r:     130.52
UM TTTSOLUTION  3:  24 108(sub) 108(all), tI(15, 7)    5.56    5.60   11.18  89.62  89.88  90.40 pr:    174.02, r:     348.05
UM TTTSOLUTION  4:  25 102(sub) 108(all), tI(18, 7)    8.82    8.83    5.59  89.62  90.01  90.55 pr:    217.50, r:     434.99
UM TTTSOLUTION  5:  26 99(sub) 108(all), tP(11, 6)    5.56    5.59   11.20  90.36  90.39  90.14 pr:    347.90, r:     347.90
UM TTTSOLUTION  6:  27 106(sub) 106(all), oC(38, 4)    5.56   12.47   12.55  89.87  89.74  90.30 pr:    435.08, r:     870.16
UM TTTSOLUTION  7:  28 104(sub) 104(all), hR( 9, 8)    3.95    3.94   19.41  90.26  90.24 120.21 pr:     87.01, r:     261.03
Peak table: 108(sub) 108(all)
Best cell:   103 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.13    90.37    90.39 prim:     43.49, red:     173.97
Make subset: 0.00001
Make T-vectors: 0.00755
Make unit cell: 0.09432
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
   UB - matrix:
      -0.007004    0.001450    0.005444   (  0.000001    0.000008    0.000007 )
       0.002517   -0.006832    0.005136   (  0.000001    0.000007    0.000007 )
       0.002276    0.003382    0.002126   (  0.000001    0.000008    0.000007 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(8)  3.938(8)  3.942(8)       
      60.3(2)   60.2(2)   60.6(2)   
      V = 43.51(13) 
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
   UB - matrix:
      -0.007004    0.001449    0.005444   (  0.000014    0.000015    0.000002 )
       0.002516   -0.006830    0.005136   (  0.000012    0.000012    0.000002 )
       0.002277    0.003380    0.002126   (  0.000013    0.000013    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(8)  3.938(8)  3.942(8)       
      60.3(2)   60.2(2)   60.6(2)   
      V = 43.51(13) 
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
   UB - matrix:
      -0.007004    0.001449    0.005444   (  0.000014    0.000015    0.000002 )
       0.002516   -0.006830    0.005136   (  0.000012    0.000012    0.000002 )
       0.002277    0.003380    0.002126   (  0.000013    0.000013    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(8)  3.938(8)  3.942(8)       
      60.3(2)   60.2(2)   60.6(2)   
      V = 43.51(13) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
   UB - matrix:
      -0.007004    0.001449    0.005444   (  0.000014    0.000015    0.000002 )
       0.002516   -0.006830    0.005136   (  0.000012    0.000012    0.000002 )
       0.002277    0.003380    0.002126   (  0.000013    0.000013    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(8)  3.938(8)  3.942(8)       
      60.3(2)   60.2(2)   60.6(2)   
      V = 43.51(13) 
   No constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 108 obs out of 108 (total:108,skipped:0) (100.00%)
    unit cell:
       5.599(7)  5.562(7)  5.588(7)       
      90.12(10) 90.38(10) 90.40(10) 
      V = 174.0(4) 
    unit cell:
       5.5830(8)  5.5830(8)  5.5830(8)       
      90.0       90.0       90.0       
      V = 174.02(4) 
   No constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 95 (total:95,skipped:0) (11.58%)
    unit cell:
       5.599(7)  5.562(7)  5.588(7)       
      90.12(10) 90.38(10) 90.40(10) 
      V = 174.0(4) 
    unit cell:
       5.5830(3)  5.5830(3)  5.5830(3)       
      90.0       90.0       90.0       
      V = 174.025(17) 
   No constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 95 (total:95,skipped:0) (11.58%)
    unit cell:
       5.599(7)  5.562(7)  5.588(7)       
      90.12(10) 90.38(10) 90.40(10) 
      V = 174.0(4) 
    unit cell:
       5.5830(3)  5.5830(3)  5.5830(3)       
      90.0       90.0       90.0       
      V = 174.025(17) 
   No constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 95 (total:95,skipped:0) (11.58%)
    unit cell:
       5.599(7)  5.562(7)  5.588(7)       
      90.12(10) 90.38(10) 90.40(10) 
      V = 174.0(4) 
    unit cell:
       5.5830(3)  5.5830(3)  5.5830(3)       
      90.0       90.0       90.0       
      V = 174.025(17) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 20.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 16.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 10.5%; starting indexation 10.5%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000099   -0.000015   -0.000025   ( 4473.534721   6059.455345   1515.714985 )
      -0.000015    0.000076    0.000034   ( 6059.455345   11669.883976   2811.258355 )
      -0.000025    0.000034    0.000021   ( 1515.714985   2811.258355   1023.039520 )
   Constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 95 (total:95,skipped:0) (11.58%)
    unit cell:
       5.599(7)  5.562(7)  5.588(7)       
      90.12(10) 90.38(10) 90.40(10) 
      V = 174.0(4) 
    unit cell:
       5.58304(3)  5.58304(3)  5.58304(3)       
      90.0        90.0        90.0        
      V = 174.0248(17) 
   No constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000099   -0.000015   -0.000025   ( 4473.534721   6059.455345   1515.714985 )
      -0.000015    0.000076    0.000034   ( 6059.455345   11669.883976   2811.258355 )
      -0.000025    0.000034    0.000021   ( 1515.714985   2811.258355   1023.039520 )
   Constraint
   UB - matrix:
      -0.000780   -0.002777    0.003447   (  0.000007    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000006    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 95 (total:95,skipped:0) (11.58%)
    unit cell:
       5.599(7)  5.562(7)  5.588(7)       
      90.12(10) 90.38(10) 90.40(10) 
      V = 174.0(4) 
    unit cell:
       5.58304(3)  5.58304(3)  5.58304(3)       
      90.0        90.0        90.0        
      V = 174.0248(17) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:28 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 392 peaks in the peak location table
392 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 11:36:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
104 peak differences on 58 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738588!
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) 104(all), cF( 1,12)    5.60    5.56    5.59  90.11  90.36  90.42 pr:     43.50, r:     173.98
UM TTTSOLUTION  2:   2 97(sub) 104(all), hP(12, 9)    3.93    3.94    9.71  90.35  89.51 119.89 pr:    130.44, r:     130.44
UM TTTSOLUTION  3:   3 104(sub) 104(all), hR( 4, 8)   10.46   10.45    9.62  89.81  90.25 119.68 pr:    304.47, r:     913.42
UM TTTSOLUTION  4:   4 101(sub) 104(all), tI(18, 7)    8.82    8.83    5.59  89.63  90.00  90.56 pr:    217.48, r:     434.97
UM TTTSOLUTION  5:   5 104(sub) 104(all), oC(40, 4)    7.86   15.84    5.59  89.82  90.33  90.38 pr:    347.97, r:     695.94
UM TTTSOLUTION  6:   6 99(sub) 104(all), aP(31, 0)    6.81    6.82    6.84  71.01  80.91  60.24 pr:    260.99, r:     260.99
UM TTTSOLUTION  7:   7 99(sub) 102(all), mI(37, 2)    8.82    5.59   16.24  89.63 101.98  90.01 pr:    391.34, r:     782.68
Peak table: 104(sub) 104(all)
Best cell:   104 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.11    90.36    90.42 prim:     43.50, red:     173.98
UM TTTSOLUTION  1:   8 104(sub) 104(all), cF( 1,12)    5.60    5.56    5.59  90.11  90.36  90.42 pr:     43.50, r:     173.98
UM TTTSOLUTION  2:   9 97(sub) 104(all), hP(12, 9)    3.93    3.94    9.71  90.35  89.51 119.89 pr:    130.44, r:     130.44
UM TTTSOLUTION  3:  10 104(sub) 104(all), hR( 4, 8)   10.46   10.45    9.62  89.81  90.25 119.68 pr:    304.47, r:     913.42
UM TTTSOLUTION  4:  11 101(sub) 104(all), tI(18, 7)    8.82    8.83    5.59  89.63  90.00  90.56 pr:    217.48, r:     434.97
UM TTTSOLUTION  5:  12 95(sub) 104(all), tP(21, 6)    8.82    8.83    5.59  89.65  89.99  89.43 pr:    434.79, r:     434.79
UM TTTSOLUTION  6:  13 104(sub) 104(all), oC(40, 4)    7.86   15.84    5.59  89.82  90.33  90.38 pr:    347.97, r:     695.94
UM TTTSOLUTION  7:  14 104(sub) 104(all), aP(44, 0)    6.81    8.80   13.16 101.58  95.39 104.60 pr:    739.43, r:     739.43
Peak table: 104(sub) 104(all)
Best cell:   104 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.11    90.36    90.42 prim:     43.50, red:     173.98
UM TTTSOLUTION  1:  15 104(sub) 104(all), cF( 1,12)    5.60    5.56    5.59  90.11  90.36  90.42 pr:     43.50, r:     173.98
UM TTTSOLUTION  2:  16 97(sub) 104(all), hP(12, 9)    3.93    3.94    9.71  90.35  89.51 119.89 pr:    130.44, r:     130.44
UM TTTSOLUTION  3:  17 104(sub) 104(all), hR( 4, 8)   10.46   10.45    9.62  89.81  90.25 119.68 pr:    304.47, r:     913.42
UM TTTSOLUTION  4:  18 104(sub) 104(all), tI(15, 7)    5.56    5.60   11.17  89.64  89.89  90.42 pr:    173.98, r:     347.97
UM TTTSOLUTION  5:  19 101(sub) 104(all), tI(18, 7)    8.82    8.83    5.59  89.63  90.00  90.56 pr:    217.48, r:     434.97
UM TTTSOLUTION  6:  20 95(sub) 104(all), tP(21, 6)    8.82    8.83    5.59  89.65  89.99  89.43 pr:    434.79, r:     434.79
UM TTTSOLUTION  7:  21 104(sub) 104(all), oC(40, 4)    7.86   15.84    5.59  89.82  90.33  90.38 pr:    347.97, r:     695.94
Peak table: 104(sub) 104(all)
Best cell:   104 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.11    90.36    90.42 prim:     43.50, red:     173.98
UM TTTSOLUTION  1:  22 104(sub) 104(all), cF( 1,12)    5.60    5.56    5.59  90.11  90.36  90.42 pr:     43.50, r:     173.98
UM TTTSOLUTION  2:  23 97(sub) 104(all), hP(12, 9)    3.93    3.94    9.71  90.35  89.51 119.89 pr:    130.44, r:     130.44
UM TTTSOLUTION  3:  24 104(sub) 104(all), hR( 4, 8)   10.46   10.45    9.62  89.81  90.25 119.68 pr:    304.47, r:     913.42
UM TTTSOLUTION  4:  25 104(sub) 104(all), tI(15, 7)    5.56    5.60   11.17  89.64  89.89  90.42 pr:    173.98, r:     347.97
UM TTTSOLUTION  5:  26 101(sub) 104(all), tI(18, 7)    8.82    8.83    5.59  89.63  90.00  90.56 pr:    217.48, r:     434.97
UM TTTSOLUTION  6:  27 95(sub) 104(all), tP(21, 6)    8.82    8.83    5.59  89.65  89.99  89.43 pr:    434.79, r:     434.79
UM TTTSOLUTION  7:  28 104(sub) 104(all), oC(40, 4)    7.86   15.84    5.59  89.82  90.33  90.38 pr:    347.97, r:     695.94
Peak table: 104(sub) 104(all)
Best cell:   104 indexed, Niggli cF( 1,12):     5.60     5.56     5.59    90.11    90.36    90.42 prim:     43.50, red:     173.98
Make subset: 0.00001
Make T-vectors: 0.00705
Make unit cell: 0.08194
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
   UB - matrix:
      -0.007007    0.001452    0.005443   (  0.000007    0.000001    0.000007 )
       0.002516   -0.006830    0.005136   (  0.000006    0.000001    0.000006 )
       0.002277    0.003380    0.002127   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(8)  3.938(9)  3.943(8)       
      60.3(2)   60.1(2)   60.6(2)   
      V = 43.50(13) 
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
   UB - matrix:
      -0.007007    0.001452    0.005443   (  0.000014    0.000015    0.000002 )
       0.002516   -0.006830    0.005136   (  0.000012    0.000013    0.000002 )
       0.002277    0.003380    0.002127   (  0.000013    0.000013    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(8)  3.938(9)  3.943(8)       
      60.3(2)   60.1(2)   60.6(2)   
      V = 43.50(13) 
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
   UB - matrix:
      -0.007007    0.001452    0.005443   (  0.000014    0.000015    0.000002 )
       0.002516   -0.006830    0.005136   (  0.000012    0.000013    0.000002 )
       0.002277    0.003380    0.002127   (  0.000013    0.000013    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(8)  3.938(9)  3.943(8)       
      60.3(2)   60.1(2)   60.6(2)   
      V = 43.50(13) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
   UB - matrix:
      -0.007007    0.001452    0.005443   (  0.000014    0.000015    0.000002 )
       0.002516   -0.006830    0.005136   (  0.000012    0.000013    0.000002 )
       0.002277    0.003380    0.002127   (  0.000013    0.000013    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(8)  3.938(9)  3.943(8)       
      60.3(2)   60.1(2)   60.6(2)   
      V = 43.50(13) 
   No constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 104 obs out of 104 (total:104,skipped:0) (100.00%)
    unit cell:
       5.599(7)  5.562(7)  5.587(7)       
      90.11(10) 90.36(10) 90.42(10) 
      V = 174.0(4) 
    unit cell:
       5.5826(9)  5.5826(9)  5.5826(9)       
      90.0       90.0       90.0       
      V = 173.98(5) 
   No constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 96 (total:96,skipped:0) (11.46%)
    unit cell:
       5.599(7)  5.562(7)  5.587(7)       
      90.11(10) 90.36(10) 90.42(10) 
      V = 174.0(4) 
    unit cell:
       5.58260(3)  5.58260(3)  5.58260(3)       
      90.0        90.0        90.0        
      V = 173.9845(17) 
   No constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 96 (total:96,skipped:0) (11.46%)
    unit cell:
       5.599(7)  5.562(7)  5.587(7)       
      90.11(10) 90.36(10) 90.42(10) 
      V = 174.0(4) 
    unit cell:
       5.58260(3)  5.58260(3)  5.58260(3)       
      90.0        90.0        90.0        
      V = 173.9845(17) 
   No constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 96 (total:96,skipped:0) (11.46%)
    unit cell:
       5.599(7)  5.562(7)  5.587(7)       
      90.11(10) 90.36(10) 90.42(10) 
      V = 174.0(4) 
    unit cell:
       5.58260(3)  5.58260(3)  5.58260(3)       
      90.0        90.0        90.0        
      V = 173.9845(17) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.4%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 22.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.8%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 18.8%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 10.4%; starting indexation 10.4%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000010   -0.000008   -0.000006   (  0.000000    0.000000    0.000000 )
      -0.000008    0.000027   -0.000015   (  0.000000    0.000000    0.000000 )
      -0.000006   -0.000015    0.000023   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 96 (total:96,skipped:0) (11.46%)
    unit cell:
       5.599(7)  5.562(7)  5.587(7)       
      90.11(10) 90.36(10) 90.42(10) 
      V = 174.0(4) 
    unit cell:
       5.58260(3)  5.58260(3)  5.58260(3)       
      90.0        90.0        90.0        
      V = 173.9845(17) 
   No constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000010   -0.000008   -0.000006   (  0.000000    0.000000    0.000000 )
      -0.000008    0.000027   -0.000015   (  0.000000    0.000000    0.000000 )
      -0.000006   -0.000015    0.000023   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000782   -0.002778    0.003447   (  0.000008    0.000001    0.000007 )
       0.003826   -0.002157   -0.000847   (  0.000007    0.000001    0.000006 )
       0.002202    0.002829    0.002753   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 11 obs out of 96 (total:96,skipped:0) (11.46%)
    unit cell:
       5.599(7)  5.562(7)  5.587(7)       
      90.11(10) 90.36(10) 90.42(10) 
      V = 174.0(4) 
    unit cell:
       5.58260(3)  5.58260(3)  5.58260(3)       
      90.0        90.0        90.0        
      V = 173.9845(17) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:28 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:28 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 412 peaks in the peak location table
412 peak locations are merged to 100 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 100 unindexed peaks to the CrysAlis peak table (100 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:28 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
116 peak differences on 59 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738588!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 111(sub) 116(all), cF( 1,12)    5.59    5.56    5.62  90.29  90.54  90.23 pr:     43.66, r:     174.64
UM TTTSOLUTION  2:   2 115(sub) 116(all), hP(12, 9)    3.92    3.94    9.73  90.17  90.36 119.61 pr:    130.94, r:     130.94
UM TTTSOLUTION  3:   3 115(sub) 116(all), tI(18, 7)    8.81    8.83    5.62  89.38  89.87  90.36 pr:    218.31, r:     436.62
UM TTTSOLUTION  4:   4 112(sub) 116(all), mC(39, 2)   12.51    5.62    8.79  89.54  98.05  89.63 pr:    305.68, r:     611.36
UM TTTSOLUTION  5:   5 112(sub) 116(all), aP(31, 0)    6.84    6.88    8.83  74.41  82.49  80.75 pr:    392.86, r:     392.86
UM TTTSOLUTION  6:   6 111(sub) 116(all), aP(31, 0)    7.90    8.79    8.89  72.27  77.41  63.62 pr:    524.08, r:     524.08
UM TTTSOLUTION  7:   7 112(sub) 114(all), mI(27, 2)   13.67    3.94   13.18  90.38 100.64  90.16 pr:    349.35, r:     698.70
Peak table: 116(sub) 116(all)
Best cell:   111 indexed, Niggli cF( 1,12):     5.59     5.56     5.62    90.29    90.54    90.23 prim:     43.66, red:     174.64
UM TTTSOLUTION  1:   8 111(sub) 116(all), cF( 1,12)    5.59    5.56    5.62  90.29  90.54  90.23 pr:     43.66, r:     174.64
UM TTTSOLUTION  2:   9 115(sub) 116(all), hP(12, 9)    3.92    3.94    9.73  90.17  90.36 119.61 pr:    130.94, r:     130.94
UM TTTSOLUTION  3:  10 116(sub) 116(all), hR( 4, 8)   10.45   10.53    9.62  90.27  89.67 120.10 pr:    305.48, r:     916.44
UM TTTSOLUTION  4:  11 107(sub) 116(all), tI(15, 7)    5.56    5.62   11.18  89.48  89.77  90.30 pr:    174.52, r:     349.04
UM TTTSOLUTION  5:  12 115(sub) 116(all), tI(18, 7)    8.81    8.83    5.62  89.38  89.87  90.36 pr:    218.31, r:     436.62
UM TTTSOLUTION  6:  13 116(sub) 116(all), mC(14, 2)    6.84   11.82    6.86  90.77 109.36  89.89 pr:    261.84, r:     523.68
UM TTTSOLUTION  7:  14 112(sub) 116(all), aP(31, 0)    6.84    6.88    8.83  74.41  82.49  80.75 pr:    392.86, r:     392.86
Peak table: 116(sub) 116(all)
Best cell:   111 indexed, Niggli cF( 1,12):     5.59     5.56     5.62    90.29    90.54    90.23 prim:     43.66, red:     174.64
UM TTTSOLUTION  1:  15 111(sub) 116(all), cF( 1,12)    5.59    5.56    5.62  90.29  90.54  90.23 pr:     43.66, r:     174.64
UM TTTSOLUTION  2:  16 115(sub) 116(all), hP(12, 9)    3.92    3.94    9.73  90.17  90.36 119.61 pr:    130.94, r:     130.94
UM TTTSOLUTION  3:  17 116(sub) 116(all), hR( 4, 8)   10.45   10.53    9.62  90.27  89.67 120.10 pr:    305.48, r:     916.44
UM TTTSOLUTION  4:  18 107(sub) 116(all), tI(15, 7)    5.56    5.62   11.18  89.48  89.77  90.30 pr:    174.52, r:     349.04
UM TTTSOLUTION  5:  19 115(sub) 116(all), tI(18, 7)    8.81    8.83    5.62  89.38  89.87  90.36 pr:    218.31, r:     436.62
UM TTTSOLUTION  6:  20 108(sub) 116(all), oC(13, 4)    7.92   11.18    7.87  90.47  90.50  89.80 pr:    348.76, r:     697.53
UM TTTSOLUTION  7:  21 116(sub) 116(all), mC(14, 2)    6.84   11.82    6.86  90.77 109.36  89.89 pr:    261.84, r:     523.68
Peak table: 116(sub) 116(all)
Best cell:   111 indexed, Niggli cF( 1,12):     5.59     5.56     5.62    90.29    90.54    90.23 prim:     43.66, red:     174.64
UM TTTSOLUTION  1:  22 111(sub) 116(all), cF( 1,12)    5.59    5.56    5.62  90.29  90.54  90.23 pr:     43.66, r:     174.64
UM TTTSOLUTION  2:  23 115(sub) 116(all), hP(12, 9)    3.92    3.94    9.73  90.17  90.36 119.61 pr:    130.94, r:     130.94
UM TTTSOLUTION  3:  24 116(sub) 116(all), hR( 4, 8)   10.45   10.53    9.62  90.27  89.67 120.10 pr:    305.48, r:     916.44
UM TTTSOLUTION  4:  25 107(sub) 116(all), tI(15, 7)    5.56    5.62   11.18  89.48  89.77  90.30 pr:    174.52, r:     349.04
UM TTTSOLUTION  5:  26 115(sub) 116(all), tI(18, 7)    8.81    8.83    5.62  89.38  89.87  90.36 pr:    218.31, r:     436.62
UM TTTSOLUTION  6:  27 108(sub) 116(all), oC(13, 4)    7.92   11.18    7.87  90.47  90.50  89.80 pr:    348.76, r:     697.53
UM TTTSOLUTION  7:  28 116(sub) 116(all), mC(14, 2)    6.84   11.82    6.86  90.77 109.36  89.89 pr:    261.84, r:     523.68
Peak table: 116(sub) 116(all)
Best cell:   111 indexed, Niggli cF( 1,12):     5.59     5.56     5.62    90.29    90.54    90.23 prim:     43.66, red:     174.64
Make subset: 0.00001
Make T-vectors: 0.00796
Make unit cell: 0.07880
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001429    0.006986   -0.005445   (  0.000008    0.000001    0.000007 )
       0.006817   -0.002502   -0.005133   (  0.000007    0.000001    0.000006 )
      -0.003401   -0.002258   -0.002124   (  0.000007    0.000001    0.000006 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(8)  3.941(7)  3.944(7)       
      60.13(19) 60.4(2)   60.7(2)   
      V = 43.64(12) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001430    0.006987   -0.005445   (  0.000013    0.000012    0.000002 )
       0.006819   -0.002504   -0.005133   (  0.000013    0.000013    0.000002 )
      -0.003401   -0.002258   -0.002124   (  0.000012    0.000011    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(8)  3.941(7)  3.944(7)       
      60.13(19) 60.4(2)   60.7(2)   
      V = 43.64(12) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001430    0.006987   -0.005445   (  0.000013    0.000012    0.000002 )
       0.006819   -0.002504   -0.005133   (  0.000013    0.000013    0.000002 )
      -0.003401   -0.002258   -0.002124   (  0.000012    0.000011    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(8)  3.941(7)  3.944(7)       
      60.13(19) 60.4(2)   60.7(2)   
      V = 43.64(12) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001430    0.006987   -0.005445   (  0.000013    0.000012    0.000002 )
       0.006819   -0.002504   -0.005133   (  0.000013    0.000013    0.000002 )
      -0.003401   -0.002258   -0.002124   (  0.000012    0.000011    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(8)  3.941(7)  3.944(7)       
      60.13(19) 60.4(2)   60.7(2)   
      V = 43.64(12) 
   No constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
       5.591(6)  5.560(6)  5.616(7)       
      90.29(10) 90.52(9)  90.24(9)  
      V = 174.6(3) 
    unit cell:
       5.5887(9)  5.5887(9)  5.5887(9)       
      90.0       90.0       90.0       
      V = 174.56(5) 
   No constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 100 (total:100,skipped:0) (12.00%)
    unit cell:
       5.591(6)  5.560(6)  5.616(7)       
      90.29(10) 90.52(9)  90.24(9)  
      V = 174.6(3) 
    unit cell:
       5.58875(3)  5.58875(3)  5.58875(3)       
      90.0        90.0        90.0        
      V = 174.5593(17) 
   No constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 100 (total:100,skipped:0) (12.00%)
    unit cell:
       5.591(6)  5.560(6)  5.616(7)       
      90.29(10) 90.52(9)  90.24(9)  
      V = 174.6(3) 
    unit cell:
       5.58875(3)  5.58875(3)  5.58875(3)       
      90.0        90.0        90.0        
      V = 174.5593(17) 
   No constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 100 (total:100,skipped:0) (12.00%)
    unit cell:
       5.591(6)  5.560(6)  5.616(7)       
      90.29(10) 90.52(9)  90.24(9)  
      V = 174.6(3) 
    unit cell:
       5.58875(3)  5.58875(3)  5.58875(3)       
      90.0        90.0        90.0        
      V = 174.5593(17) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 14.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 14.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 15.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 17.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.0%; starting indexation 11.0%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000022   -0.000012   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000012    0.000021   -0.000009   (  0.000000    0.000000    0.000000 )
      -0.000005   -0.000009    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 100 (total:100,skipped:0) (12.00%)
    unit cell:
       5.591(6)  5.560(6)  5.616(7)       
      90.29(10) 90.52(9)  90.24(9)  
      V = 174.6(3) 
    unit cell:
       5.58875(3)  5.58875(3)  5.58875(3)       
      90.0        90.0        90.0        
      V = 174.5593(17) 
   No constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000022   -0.000012   -0.000005   (  0.000000    0.000000    0.000000 )
      -0.000012    0.000021   -0.000009   (  0.000000    0.000000    0.000000 )
      -0.000005   -0.000009    0.000010   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003437    0.002778    0.000771   (  0.000006    0.000001    0.000007 )
       0.000843    0.002157   -0.003819   (  0.000006    0.000001    0.000007 )
      -0.002763   -0.002829   -0.002191   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 100 (total:100,skipped:0) (12.00%)
    unit cell:
       5.591(6)  5.560(6)  5.616(7)       
      90.29(10) 90.52(9)  90.24(9)  
      V = 174.6(3) 
    unit cell:
       5.58875(3)  5.58875(3)  5.58875(3)       
      90.0        90.0        90.0        
      V = 174.5593(17) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:29 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:29 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 426 peaks in the peak location table
426 peak locations are merged to 103 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 103 unindexed peaks to the CrysAlis peak table (103 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:29 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
116 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 1726738589!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 116(sub) 116(all), cF( 1,12)    5.60    5.56    5.62  90.33  90.61  90.21 pr:     43.69, r:     174.77
UM TTTSOLUTION  2:   2 116(sub) 116(all), hP(12, 9)    3.94    3.94    9.73  90.00  89.24 119.56 pr:    131.31, r:     131.31
UM TTTSOLUTION  3:   3 111(sub) 116(all), tI(18, 7)    8.81    8.83    5.61  89.40  89.83  90.36 pr:    218.11, r:     436.21
UM TTTSOLUTION  4:   4 105(sub) 116(all), oP(32, 3)    3.97    9.72   13.62  90.41  90.11  90.70 pr:    524.79, r:     524.79
UM TTTSOLUTION  5:   5 109(sub) 116(all), mI(27, 2)   13.03    3.96   13.78  90.62 100.16  89.56 pr:    349.98, r:     699.96
UM TTTSOLUTION  6:   6 106(sub) 112(all), oI(19, 4)    3.94   11.81   16.92  89.48  89.56  90.27 pr:    394.04, r:     788.07
UM TTTSOLUTION  7:   7 114(sub) 112(all), mI(39, 2)    9.71    3.96   16.20  90.23 101.10  89.41 pr:    305.59, r:     611.19
Peak table: 116(sub) 116(all)
Best cell:   116 indexed, Niggli cF( 1,12):     5.60     5.56     5.62    90.33    90.61    90.21 prim:     43.69, red:     174.77
UM TTTSOLUTION  1:   8 116(sub) 116(all), cF( 1,12)    5.60    5.56    5.62  90.33  90.61  90.21 pr:     43.69, r:     174.77
UM TTTSOLUTION  2:   9 116(sub) 116(all), hP(12, 9)    3.94    3.94    9.73  90.00  89.24 119.56 pr:    131.31, r:     131.31
UM TTTSOLUTION  3:  10 116(sub) 116(all), hR( 4, 8)   10.46   10.49    9.62  89.90  90.31 119.53 pr:    305.85, r:     917.56
UM TTTSOLUTION  4:  11 111(sub) 116(all), tI(18, 7)    8.81    8.83    5.61  89.40  89.83  90.36 pr:    218.11, r:     436.21
UM TTTSOLUTION  5:  12 113(sub) 116(all), oC(23, 4)    7.92   11.21    3.94  90.63  90.56  89.70 pr:    174.90, r:     349.80
UM TTTSOLUTION  6:  13 114(sub) 116(all), oC(23, 4)   11.19   15.76    3.96  89.45  89.75  89.44 pr:    349.25, r:     698.50
UM TTTSOLUTION  7:  14 116(sub) 116(all), oP(32, 3)    3.96    6.81    9.72  90.51  90.63  90.08 pr:    262.33, r:     262.33
Peak table: 116(sub) 116(all)
Best cell:   116 indexed, Niggli cF( 1,12):     5.60     5.56     5.62    90.33    90.61    90.21 prim:     43.69, red:     174.77
UM TTTSOLUTION  1:  15 116(sub) 116(all), cF( 1,12)    5.60    5.56    5.62  90.33  90.61  90.21 pr:     43.69, r:     174.77
UM TTTSOLUTION  2:  16 116(sub) 116(all), hP(12, 9)    3.94    3.94    9.73  90.00  89.24 119.56 pr:    131.31, r:     131.31
UM TTTSOLUTION  3:  17 116(sub) 116(all), hR( 4, 8)   10.46   10.49    9.62  89.90  90.31 119.53 pr:    305.85, r:     917.56
UM TTTSOLUTION  4:  18 111(sub) 116(all), tI(18, 7)    8.81    8.83    5.61  89.40  89.83  90.36 pr:    218.11, r:     436.21
UM TTTSOLUTION  5:  19 116(sub) 116(all), oF(16, 5)    7.93   11.19   15.76  90.58  90.58  89.71 pr:    349.55, r:    1398.18
UM TTTSOLUTION  6:  20 113(sub) 116(all), oC(23, 4)    7.92   11.21    3.94  90.63  90.56  89.70 pr:    174.90, r:     349.80
UM TTTSOLUTION  7:  21 116(sub) 116(all), aP(44, 0)    6.84    8.78    8.91 107.42  97.25 105.17 pr:    480.63, r:     480.63
Peak table: 116(sub) 116(all)
Best cell:   116 indexed, Niggli cF( 1,12):     5.60     5.56     5.62    90.33    90.61    90.21 prim:     43.69, red:     174.77
UM TTTSOLUTION  1:  22 116(sub) 116(all), cF( 1,12)    5.60    5.56    5.62  90.33  90.61  90.21 pr:     43.69, r:     174.77
UM TTTSOLUTION  2:  23 116(sub) 116(all), hP(12, 9)    3.94    3.94    9.73  90.00  89.24 119.56 pr:    131.31, r:     131.31
UM TTTSOLUTION  3:  24 116(sub) 116(all), hR( 4, 8)   10.46   10.49    9.62  89.90  90.31 119.53 pr:    305.85, r:     917.56
UM TTTSOLUTION  4:  25 111(sub) 116(all), tI(18, 7)    8.81    8.83    5.61  89.40  89.83  90.36 pr:    218.11, r:     436.21
UM TTTSOLUTION  5:  26 116(sub) 116(all), oF(16, 5)    7.93   11.19   15.76  90.58  90.58  89.71 pr:    349.55, r:    1398.18
UM TTTSOLUTION  6:  27 113(sub) 116(all), oC(23, 4)    7.92   11.21    3.94  90.63  90.56  89.70 pr:    174.90, r:     349.80
UM TTTSOLUTION  7:  28 114(sub) 116(all), mC(17, 2)   10.45    8.83   10.43  89.32 114.98  89.99 pr:    436.56, r:     873.12
Peak table: 116(sub) 116(all)
Best cell:   116 indexed, Niggli cF( 1,12):     5.60     5.56     5.62    90.33    90.61    90.21 prim:     43.69, red:     174.77
Make subset: 0.00000
Make T-vectors: 0.00741
Make unit cell: 0.06928
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001423    0.006983   -0.005443   (  0.000006    0.000001    0.000007 )
       0.006810   -0.002499   -0.005135   (  0.000006    0.000001    0.000007 )
      -0.003398   -0.002261   -0.002125   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(7)  3.944(7)       
      60.17(19) 60.4(2)   60.8(2)   
      V = 43.69(12) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001423    0.006983   -0.005443   (  0.000013    0.000013    0.000002 )
       0.006810   -0.002499   -0.005135   (  0.000012    0.000012    0.000002 )
      -0.003398   -0.002261   -0.002125   (  0.000012    0.000012    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(7)  3.944(7)       
      60.17(19) 60.4(2)   60.8(2)   
      V = 43.69(12) 
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001423    0.006983   -0.005443   (  0.000013    0.000013    0.000002 )
       0.006810   -0.002499   -0.005135   (  0.000012    0.000012    0.000002 )
      -0.003398   -0.002261   -0.002125   (  0.000012    0.000012    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(7)  3.944(7)       
      60.17(19) 60.4(2)   60.8(2)   
      V = 43.69(12) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
   UB - matrix:
      -0.001423    0.006983   -0.005443   (  0.000013    0.000013    0.000002 )
       0.006810   -0.002499   -0.005135   (  0.000012    0.000012    0.000002 )
      -0.003398   -0.002261   -0.002125   (  0.000012    0.000012    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(7)  3.944(7)       
      60.17(19) 60.4(2)   60.8(2)   
      V = 43.69(12) 
   No constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 116 obs out of 116 (total:116,skipped:0) (100.00%)
    unit cell:
       5.597(6)  5.560(6)  5.617(7)       
      90.33(9)  90.61(9)  90.21(9)  
      V = 174.8(3) 
    unit cell:
       5.5910(9)  5.5910(9)  5.5910(9)       
      90.0       90.0       90.0       
      V = 174.77(5) 
   No constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 103 (total:103,skipped:0) (11.65%)
    unit cell:
       5.597(6)  5.560(6)  5.617(7)       
      90.33(9)  90.61(9)  90.21(9)  
      V = 174.8(3) 
    unit cell:
       5.59102(3)  5.59102(3)  5.59102(3)       
      90.0        90.0        90.0        
      V = 174.7728(17) 
   No constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 103 (total:103,skipped:0) (11.65%)
    unit cell:
       5.597(6)  5.560(6)  5.617(7)       
      90.33(9)  90.61(9)  90.21(9)  
      V = 174.8(3) 
    unit cell:
       5.59102(3)  5.59102(3)  5.59102(3)       
      90.0        90.0        90.0        
      V = 174.7728(17) 
   No constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 103 (total:103,skipped:0) (11.65%)
    unit cell:
       5.597(6)  5.560(6)  5.617(7)       
      90.33(9)  90.61(9)  90.21(9)  
      V = 174.8(3) 
    unit cell:
       5.59102(3)  5.59102(3)  5.59102(3)       
      90.0        90.0        90.0        
      V = 174.7728(17) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.7%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 14.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 14.6%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 23.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 17.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 10.7%; starting indexation 10.7%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000024   -0.000021   -0.000010   (  0.000000    0.000000    0.000000 )
      -0.000021    0.000030   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000010   -0.000002    0.000015   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 103 (total:103,skipped:0) (11.65%)
    unit cell:
       5.597(6)  5.560(6)  5.617(7)       
      90.33(9)  90.61(9)  90.21(9)  
      V = 174.8(3) 
    unit cell:
       5.59102(3)  5.59102(3)  5.59102(3)       
      90.0        90.0        90.0        
      V = 174.7728(17) 
   No constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000024   -0.000021   -0.000010   (  0.000000    0.000000    0.000000 )
      -0.000021    0.000030   -0.000002   (  0.000000    0.000000    0.000000 )
      -0.000010   -0.000002    0.000015   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003433    0.002780    0.000770   (  0.000006    0.000001    0.000007 )
       0.000838    0.002156   -0.003817   (  0.000006    0.000001    0.000006 )
      -0.002762   -0.002830   -0.002193   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 12 obs out of 103 (total:103,skipped:0) (11.65%)
    unit cell:
       5.597(6)  5.560(6)  5.617(7)       
      90.33(9)  90.61(9)  90.21(9)  
      V = 174.8(3) 
    unit cell:
       5.59102(3)  5.59102(3)  5.59102(3)       
      90.0        90.0        90.0        
      V = 174.7728(17) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:30 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:30 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 451 peaks in the peak location table
451 peak locations are merged to 105 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 105 unindexed peaks to the CrysAlis peak table (105 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:30 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
114 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 1726738590!
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), cF( 1,12)    5.60    5.56    5.61  90.30  90.54  90.22 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:   2 114(sub) 114(all), mI(27, 2)    9.62    3.96   11.92  90.39 105.70  90.27 pr:    218.35, r:     436.70
UM TTTSOLUTION  3:   3 114(sub) 114(all), mC(14, 2)    6.84   11.82    6.87  90.74 109.42  89.86 pr:    261.86, r:     523.72
UM TTTSOLUTION  4:   4 114(sub) 114(all), aP(44, 0)    6.84    7.91    8.84 103.06  98.12 106.26 pr:    436.70, r:     436.70
UM TTTSOLUTION  5:   5 114(sub) 112(all), tI(15, 7)    3.94    3.96   16.81  89.76  89.39  89.50 pr:    131.01, r:     262.02
UM TTTSOLUTION  6:   6 114(sub) 112(all), mC(37, 2)   13.18    3.94    6.84  89.75 100.68  89.79 pr:    174.68, r:     349.36
UM TTTSOLUTION  7:   7 114(sub) 102(all), hR( 9, 8)    3.96    3.94   19.41  90.08  90.56 120.25 pr:     87.29, r:     261.86
Peak table: 114(sub) 114(all)
Best cell:   114 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.30    90.54    90.22 prim:     43.64, red:     174.57
UM TTTSOLUTION  1:   8 114(sub) 114(all), cF( 1,12)    5.60    5.56    5.61  90.30  90.54  90.22 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:   9 114(sub) 114(all), mI(27, 2)    9.62    3.96   11.92  90.39 105.70  90.27 pr:    218.35, r:     436.70
UM TTTSOLUTION  3:  10 114(sub) 114(all), mC(14, 2)    6.84   11.82    6.87  90.74 109.42  89.86 pr:    261.86, r:     523.72
UM TTTSOLUTION  4:  11 114(sub) 114(all), aP(44, 0)    6.84    7.91    8.84 103.06  98.12 106.26 pr:    436.70, r:     436.70
UM TTTSOLUTION  5:  12 114(sub) 112(all), tI(15, 7)    3.94    3.96   16.81  89.76  89.39  89.50 pr:    131.01, r:     262.02
UM TTTSOLUTION  6:  13 114(sub) 112(all), mC(37, 2)   13.18    3.94    6.84  89.75 100.68  89.79 pr:    174.68, r:     349.36
UM TTTSOLUTION  7:  14 114(sub) 102(all), hR( 9, 8)    3.96    3.94   19.41  90.08  90.56 120.25 pr:     87.29, r:     261.86
Peak table: 114(sub) 114(all)
Best cell:   114 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.30    90.54    90.22 prim:     43.64, red:     174.57
UM TTTSOLUTION  1:  15 114(sub) 114(all), cF( 1,12)    5.60    5.56    5.61  90.30  90.54  90.22 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:  16 114(sub) 114(all), mI(27, 2)    9.62    3.96   11.92  90.39 105.70  90.27 pr:    218.35, r:     436.70
UM TTTSOLUTION  3:  17 114(sub) 114(all), mC(14, 2)    6.84   11.82    6.87  90.74 109.42  89.86 pr:    261.86, r:     523.72
UM TTTSOLUTION  4:  18 114(sub) 114(all), aP(44, 0)    6.84    7.91    8.84 103.06  98.12 106.26 pr:    436.70, r:     436.70
UM TTTSOLUTION  5:  19 114(sub) 112(all), tI(15, 7)    3.94    3.96   16.81  89.76  89.39  89.50 pr:    131.01, r:     262.02
UM TTTSOLUTION  6:  20 114(sub) 112(all), mC(37, 2)   13.18    3.94    6.84  89.75 100.68  89.79 pr:    174.68, r:     349.36
UM TTTSOLUTION  7:  21 114(sub) 102(all), hR( 9, 8)    3.96    3.94   19.41  90.08  90.56 120.25 pr:     87.29, r:     261.86
Peak table: 114(sub) 114(all)
Best cell:   114 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.30    90.54    90.22 prim:     43.64, red:     174.57
UM TTTSOLUTION  1:  22 114(sub) 114(all), cF( 1,12)    5.60    5.56    5.61  90.30  90.54  90.22 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:  23 114(sub) 114(all), mI(27, 2)    9.62    3.96   11.92  90.39 105.70  90.27 pr:    218.35, r:     436.70
UM TTTSOLUTION  3:  24 114(sub) 114(all), mC(14, 2)    6.84   11.82    6.87  90.74 109.42  89.86 pr:    261.86, r:     523.72
UM TTTSOLUTION  4:  25 114(sub) 114(all), aP(44, 0)    6.84    7.91    8.84 103.06  98.12 106.26 pr:    436.70, r:     436.70
UM TTTSOLUTION  5:  26 114(sub) 112(all), tI(15, 7)    3.94    3.96   16.81  89.76  89.39  89.50 pr:    131.01, r:     262.02
UM TTTSOLUTION  6:  27 114(sub) 112(all), mC(37, 2)   13.18    3.94    6.84  89.75 100.68  89.79 pr:    174.68, r:     349.36
UM TTTSOLUTION  7:  28 114(sub) 102(all), hR( 9, 8)    3.96    3.94   19.41  90.08  90.56 120.25 pr:     87.29, r:     261.86
Peak table: 114(sub) 114(all)
Best cell:   114 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.30    90.54    90.22 prim:     43.64, red:     174.57
Make subset: 0.00001
Make T-vectors: 0.00956
Make unit cell: 0.09555
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:
      -0.001425    0.006984   -0.005443   (  0.000006    0.000001    0.000007 )
       0.006819   -0.002508   -0.005137   (  0.000006    0.000001    0.000006 )
      -0.003398   -0.002260   -0.002124   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(8)  3.943(7)       
      60.2(2)   60.3(2)   60.7(2)   
      V = 43.64(12) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
      -0.001425    0.006984   -0.005443   (  0.000013    0.000013    0.000002 )
       0.006819   -0.002508   -0.005137   (  0.000012    0.000011    0.000002 )
      -0.003398   -0.002260   -0.002124   (  0.000012    0.000012    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(8)  3.943(7)       
      60.2(2)   60.3(2)   60.7(2)   
      V = 43.64(12) 
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
   UB - matrix:
      -0.001425    0.006984   -0.005443   (  0.000013    0.000013    0.000002 )
       0.006819   -0.002508   -0.005137   (  0.000012    0.000011    0.000002 )
      -0.003398   -0.002260   -0.002124   (  0.000012    0.000012    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(8)  3.943(7)       
      60.2(2)   60.3(2)   60.7(2)   
      V = 43.64(12) 
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:
      -0.001425    0.006984   -0.005443   (  0.000013    0.000013    0.000002 )
       0.006819   -0.002508   -0.005137   (  0.000012    0.000011    0.000002 )
      -0.003398   -0.002260   -0.002124   (  0.000012    0.000012    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(8)  3.940(8)  3.943(7)       
      60.2(2)   60.3(2)   60.7(2)   
      V = 43.64(12) 
   No constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 114 obs out of 114 (total:114,skipped:0) (100.00%)
    unit cell:
       5.595(6)  5.560(6)  5.611(7)       
      90.30(9)  90.54(9)  90.22(9)  
      V = 174.6(3) 
    unit cell:
       5.5889(9)  5.5889(9)  5.5889(9)       
      90.0       90.0       90.0       
      V = 174.57(5) 
   No constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 105 (total:105,skipped:0) (12.38%)
    unit cell:
       5.595(6)  5.560(6)  5.611(7)       
      90.30(9)  90.54(9)  90.22(9)  
      V = 174.6(3) 
    unit cell:
       5.589(2)  5.589(2)  5.589(2)       
      90.0      90.0      90.0      
      V = 174.57(12) 
   No constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 105 (total:105,skipped:0) (12.38%)
    unit cell:
       5.595(6)  5.560(6)  5.611(7)       
      90.30(9)  90.54(9)  90.22(9)  
      V = 174.6(3) 
    unit cell:
       5.589(2)  5.589(2)  5.589(2)       
      90.0      90.0      90.0      
      V = 174.57(12) 
   No constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 105 (total:105,skipped:0) (12.38%)
    unit cell:
       5.595(6)  5.560(6)  5.611(7)       
      90.30(9)  90.54(9)  90.22(9)  
      V = 174.6(3) 
    unit cell:
       5.589(2)  5.589(2)  5.589(2)       
      90.0      90.0      90.0      
      V = 174.57(12) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 17.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 17.1%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 15.2%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 10.5%; starting indexation 10.5%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 105 (total:105,skipped:0) (12.38%)
    unit cell:
       5.595(6)  5.560(6)  5.611(7)       
      90.30(9)  90.54(9)  90.22(9)  
      V = 174.6(3) 
    unit cell:
       5.589(2)  5.589(2)  5.589(2)       
      90.0      90.0      90.0      
      V = 174.57(12) 
   No constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003434    0.002780    0.000771   (  0.000006    0.000001    0.000007 )
       0.000841    0.002156   -0.003822   (  0.000006    0.000001    0.000006 )
      -0.002761   -0.002829   -0.002192   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 105 (total:105,skipped:0) (12.38%)
    unit cell:
       5.595(6)  5.560(6)  5.611(7)       
      90.30(9)  90.54(9)  90.22(9)  
      V = 174.6(3) 
    unit cell:
       5.589(2)  5.589(2)  5.589(2)       
      90.0      90.0      90.0      
      V = 174.57(12) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:31 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:31 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 471 peaks in the peak location table
471 peak locations are merged to 113 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 113 unindexed peaks to the CrysAlis peak table (113 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:31 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
134 peak differences on 67 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 1726738591!
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:   1 128(sub) 134(all), cF( 1,12)    5.56    5.62    5.62  90.91  90.16  90.32 pr:     43.90, r:     175.60
UM TTTSOLUTION  2:   2 134(sub) 134(all), mC(39, 2)   13.18    3.95    6.85  89.66  99.68  89.07 pr:    175.57, r:     351.15
UM TTTSOLUTION  3:   3 133(sub) 132(all), oI(42, 4)    3.95    5.61   11.88  90.38  90.59  89.18 pr:    131.55, r:     263.09
UM TTTSOLUTION  4:   4 133(sub) 124(all), hR( 9, 8)    3.96    3.94   19.50  90.16  90.69 120.17 pr:     87.70, r:     263.09
Peak table: 134(sub) 134(all)
Best cell:   128 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.91    90.16    90.32 prim:     43.90, red:     175.60
UM TTTSOLUTION  1:   5 128(sub) 134(all), cF( 1,12)    5.56    5.62    5.62  90.91  90.16  90.32 pr:     43.90, r:     175.60
UM TTTSOLUTION  2:   6 134(sub) 134(all), tI(15, 7)    5.56    5.63   11.24  89.01  89.69  90.18 pr:    175.83, r:     351.67
UM TTTSOLUTION  3:   7 134(sub) 134(all), mI(17, 2)   11.12    8.94   10.42  90.69 121.92  89.93 pr:    439.58, r:     879.17
UM TTTSOLUTION  4:   8 133(sub) 132(all), oI(42, 4)    3.95    5.61   11.88  90.38  90.59  89.18 pr:    131.55, r:     263.09
UM TTTSOLUTION  5:   9 133(sub) 132(all), mC(29, 2)    6.82   11.88    6.92  90.71 109.83  89.99 pr:    263.46, r:     526.91
UM TTTSOLUTION  6:  10 134(sub) 130(all), oF(26, 5)    5.56   12.49   12.66  90.63  90.20  90.30 pr:    219.79, r:     879.17
UM TTTSOLUTION  7:  11 133(sub) 124(all), hR( 9, 8)    3.96    3.94   19.50  90.16  90.69 120.17 pr:     87.70, r:     263.09
Peak table: 134(sub) 134(all)
Best cell:   128 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.91    90.16    90.32 prim:     43.90, red:     175.60
UM TTTSOLUTION  1:  12 128(sub) 134(all), cF( 1,12)    5.56    5.62    5.62  90.91  90.16  90.32 pr:     43.90, r:     175.60
UM TTTSOLUTION  2:  13 134(sub) 134(all), tI(15, 7)    5.56    5.63   11.24  89.01  89.69  90.18 pr:    175.83, r:     351.67
UM TTTSOLUTION  3:  14 134(sub) 134(all), mI(17, 2)   11.12    8.94   10.42  90.69 121.92  89.93 pr:    439.58, r:     879.17
UM TTTSOLUTION  4:  15 134(sub) 134(all), aP(31, 0)    6.85    6.91    8.79  83.14  74.75  80.87 pr:    395.04, r:     395.04
UM TTTSOLUTION  5:  16 133(sub) 132(all), oI(42, 4)    3.95    5.61   11.88  90.38  90.59  89.18 pr:    131.55, r:     263.09
UM TTTSOLUTION  6:  17 133(sub) 132(all), mC(29, 2)    6.82   11.88    6.92  90.71 109.83  89.99 pr:    263.46, r:     526.91
UM TTTSOLUTION  7:  18 134(sub) 130(all), oF(26, 5)    5.56   12.49   12.66  90.63  90.20  90.30 pr:    219.79, r:     879.17
Peak table: 134(sub) 134(all)
Best cell:   128 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.91    90.16    90.32 prim:     43.90, red:     175.60
UM TTTSOLUTION  1:  19 128(sub) 134(all), cF( 1,12)    5.56    5.62    5.62  90.91  90.16  90.32 pr:     43.90, r:     175.60
UM TTTSOLUTION  2:  20 134(sub) 134(all), tI(15, 7)    5.56    5.63   11.24  89.01  89.69  90.18 pr:    175.83, r:     351.67
UM TTTSOLUTION  3:  21 134(sub) 134(all), mI(17, 2)   11.12    8.94   10.42  90.69 121.92  89.93 pr:    439.58, r:     879.17
UM TTTSOLUTION  4:  22 134(sub) 134(all), aP(31, 0)    6.85    6.91    8.79  83.14  74.75  80.87 pr:    395.04, r:     395.04
UM TTTSOLUTION  5:  23 133(sub) 132(all), oI(42, 4)    3.95    5.61   11.88  90.38  90.59  89.18 pr:    131.55, r:     263.09
UM TTTSOLUTION  6:  24 133(sub) 132(all), mC(29, 2)    6.82   11.88    6.92  90.71 109.83  89.99 pr:    263.46, r:     526.91
UM TTTSOLUTION  7:  25 134(sub) 130(all), oF(26, 5)    5.56   12.49   12.66  90.63  90.20  90.30 pr:    219.79, r:     879.17
Peak table: 134(sub) 134(all)
Best cell:   128 indexed, Niggli cF( 1,12):     5.56     5.62     5.62    90.91    90.16    90.32 prim:     43.90, red:     175.60
Make subset: 0.00000
Make T-vectors: 0.00880
Make unit cell: 0.07213
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.006952   -0.005447   -0.001390   (  0.000006    0.000001    0.000007 )
      -0.002492   -0.005137    0.006800   (  0.000006    0.000001    0.000006 )
      -0.002284   -0.002126   -0.003372   (  0.000006    0.000001    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(6)  3.942(6)  3.948(6)       
      60.29(16) 61.01(16) 60.31(16) 
      V = 43.89(9) 
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.006951   -0.005446   -0.001389   (  0.000011    0.000002    0.000011 )
      -0.002494   -0.005137    0.006801   (  0.000010    0.000002    0.000009 )
      -0.002283   -0.002126   -0.003373   (  0.000009    0.000002    0.000009 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(6)  3.942(6)  3.948(6)       
      60.29(16) 61.01(16) 60.31(16) 
      V = 43.89(9) 
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.006951   -0.005446   -0.001389   (  0.000011    0.000002    0.000011 )
      -0.002494   -0.005137    0.006801   (  0.000010    0.000002    0.000009 )
      -0.002283   -0.002126   -0.003373   (  0.000009    0.000002    0.000009 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(6)  3.942(6)  3.948(6)       
      60.29(16) 61.01(16) 60.31(16) 
      V = 43.89(9) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
   UB - matrix:
       0.006951   -0.005446   -0.001389   (  0.000011    0.000002    0.000011 )
      -0.002494   -0.005137    0.006801   (  0.000010    0.000002    0.000009 )
      -0.002283   -0.002126   -0.003373   (  0.000009    0.000002    0.000009 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(6)  3.942(6)  3.948(6)       
      60.29(16) 61.01(16) 60.31(16) 
      V = 43.89(9) 
   No constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 134 obs out of 134 (total:134,skipped:0) (100.00%)
    unit cell:
       5.561(5)  5.616(5)  5.622(5)       
      90.90(8)  90.18(8)  90.31(8)  
      V = 175.6(3) 
    unit cell:
       5.5995(8)  5.5995(8)  5.5995(8)       
      90.0       90.0       90.0       
      V = 175.57(4) 
   No constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
    unit cell:
       5.561(5)  5.616(5)  5.622(5)       
      90.90(8)  90.18(8)  90.31(8)  
      V = 175.6(3) 
    unit cell:
       5.600(2)  5.600(2)  5.600(2)       
      90.0      90.0      90.0      
      V = 175.57(12) 
   No constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
    unit cell:
       5.561(5)  5.616(5)  5.622(5)       
      90.90(8)  90.18(8)  90.31(8)  
      V = 175.6(3) 
    unit cell:
       5.600(2)  5.600(2)  5.600(2)       
      90.0      90.0      90.0      
      V = 175.57(12) 
   No constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
    unit cell:
       5.561(5)  5.616(5)  5.622(5)       
      90.90(8)  90.18(8)  90.31(8)  
      V = 175.6(3) 
    unit cell:
       5.600(2)  5.600(2)  5.600(2)       
      90.0      90.0      90.0      
      V = 175.57(12) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.4%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 22.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 16.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 23.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.4%; starting indexation 12.4%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
    unit cell:
       5.561(5)  5.616(5)  5.622(5)       
      90.90(8)  90.18(8)  90.31(8)  
      V = 175.6(3) 
    unit cell:
       5.5995(13)  5.5995(13)  5.5995(13)       
      90.0        90.0        90.0        
      V = 175.57(7) 
   No constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002781    0.000752   -0.003418   (  0.000001    0.000006    0.000006 )
       0.002154   -0.003815    0.000832   (  0.000001    0.000005    0.000005 )
      -0.002828   -0.002205   -0.002750   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 113 (total:113,skipped:0) (12.39%)
    unit cell:
       5.561(5)  5.616(5)  5.622(5)       
      90.90(8)  90.18(8)  90.31(8)  
      V = 175.6(3) 
    unit cell:
       5.5995(13)  5.5995(13)  5.5995(13)       
      90.0        90.0        90.0        
      V = 175.57(7) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:32 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:32 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 486 peaks in the peak location table
486 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 11:36:32 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
118 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 1726738592!
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:   1 113(sub) 118(all), cF( 1,12)    5.60    5.56    5.61  90.29  90.59  90.22 pr:     43.68, r:     174.70
UM TTTSOLUTION  2:   2 118(sub) 118(all), hP(12, 9)    3.94    3.94    9.71  90.32  89.27 119.81 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:   3 110(sub) 118(all), tI(15, 7)    5.56    5.62   11.20  89.37  89.75  90.25 pr:    174.83, r:     349.66
UM TTTSOLUTION  4:   4 110(sub) 118(all), oC(13, 4)    7.92   11.20    7.88  89.37  89.44  89.73 pr:    349.66, r:     699.33
UM TTTSOLUTION  5:   5 100(sub) 118(all), oI(19, 4)    3.95   11.92   16.66  89.84  89.71  89.72 pr:    392.47, r:     784.94
UM TTTSOLUTION  6:   6 114(sub) 118(all), oI(19, 4)    3.95   11.92   16.66  89.86  89.72  89.69 pr:    392.60, r:     785.21
UM TTTSOLUTION  7:   7 118(sub) 118(all), mC(39, 2)   12.48    5.60    8.85  89.42  98.65  90.00 pr:    305.36, r:     610.72
Peak table: 118(sub) 118(all)
Best cell:   113 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.29    90.59    90.22 prim:     43.68, red:     174.70
UM TTTSOLUTION  1:   8 113(sub) 118(all), cF( 1,12)    5.60    5.56    5.61  90.29  90.59  90.22 pr:     43.68, r:     174.70
UM TTTSOLUTION  2:   9 118(sub) 118(all), hP(12, 9)    3.94    3.94    9.71  90.32  89.27 119.81 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:  10 110(sub) 118(all), tI(15, 7)    5.56    5.62   11.20  89.37  89.75  90.25 pr:    174.83, r:     349.66
UM TTTSOLUTION  4:  11 118(sub) 118(all), tI(18, 7)    8.81    8.84    5.61  89.35  89.95  90.45 pr:    218.40, r:     436.81
UM TTTSOLUTION  5:  12 110(sub) 118(all), oC(13, 4)    7.92   11.20    7.88  89.37  89.44  89.73 pr:    349.66, r:     699.33
UM TTTSOLUTION  6:  13 100(sub) 118(all), oI(19, 4)    3.95   11.92   16.66  89.84  89.71  89.72 pr:    392.47, r:     784.94
UM TTTSOLUTION  7:  14 114(sub) 118(all), oI(19, 4)    3.95   11.92   16.66  89.86  89.72  89.69 pr:    392.60, r:     785.21
Peak table: 118(sub) 118(all)
Best cell:   113 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.29    90.59    90.22 prim:     43.68, red:     174.70
UM TTTSOLUTION  1:  15 113(sub) 118(all), cF( 1,12)    5.60    5.56    5.61  90.29  90.59  90.22 pr:     43.68, r:     174.70
UM TTTSOLUTION  2:  16 118(sub) 118(all), hP(12, 9)    3.94    3.94    9.71  90.32  89.27 119.81 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:  17 118(sub) 118(all), hR( 4, 8)   10.46   10.41    9.72  90.55  90.14 119.81 pr:    305.77, r:     917.30
UM TTTSOLUTION  4:  18 110(sub) 118(all), tI(15, 7)    5.56    5.62   11.20  89.37  89.75  90.25 pr:    174.83, r:     349.66
UM TTTSOLUTION  5:  19 118(sub) 118(all), tI(18, 7)    8.81    8.84    5.61  89.35  89.95  90.45 pr:    218.40, r:     436.81
UM TTTSOLUTION  6:  20 110(sub) 118(all), oC(13, 4)    7.92   11.20    7.88  89.37  89.44  89.73 pr:    349.66, r:     699.33
UM TTTSOLUTION  7:  21 100(sub) 118(all), oI(19, 4)    3.95   11.92   16.66  89.84  89.71  89.72 pr:    392.47, r:     784.94
Peak table: 118(sub) 118(all)
Best cell:   113 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.29    90.59    90.22 prim:     43.68, red:     174.70
UM TTTSOLUTION  1:  22 113(sub) 118(all), cF( 1,12)    5.60    5.56    5.61  90.29  90.59  90.22 pr:     43.68, r:     174.70
UM TTTSOLUTION  2:  23 118(sub) 118(all), hP(12, 9)    3.94    3.94    9.71  90.32  89.27 119.81 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:  24 118(sub) 118(all), hR( 4, 8)   10.46   10.41    9.72  90.55  90.14 119.81 pr:    305.77, r:     917.30
UM TTTSOLUTION  4:  25 110(sub) 118(all), tI(15, 7)    5.56    5.62   11.20  89.37  89.75  90.25 pr:    174.83, r:     349.66
UM TTTSOLUTION  5:  26 118(sub) 118(all), tI(18, 7)    8.81    8.84    5.61  89.35  89.95  90.45 pr:    218.40, r:     436.81
UM TTTSOLUTION  6:  27 110(sub) 118(all), oC(13, 4)    7.92   11.20    7.88  89.37  89.44  89.73 pr:    349.66, r:     699.33
UM TTTSOLUTION  7:  28 100(sub) 118(all), oI(19, 4)    3.95   11.92   16.66  89.84  89.71  89.72 pr:    392.47, r:     784.94
Peak table: 118(sub) 118(all)
Best cell:   113 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.29    90.59    90.22 prim:     43.68, red:     174.70
Make subset: 0.00000
Make T-vectors: 0.01028
Make unit cell: 0.11753
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:
      -0.001419    0.006979   -0.005444   (  0.000001    0.000006    0.000006 )
       0.006818   -0.002507   -0.005136   (  0.000001    0.000005    0.000005 )
      -0.003394   -0.002264   -0.002124   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(7)  3.941(7)  3.943(6)       
      60.20(17) 60.32(18) 60.77(18) 
      V = 43.68(10) 
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
      -0.001415    0.006975   -0.005444   (  0.000012    0.000012    0.000002 )
       0.006820   -0.002509   -0.005137   (  0.000010    0.000010    0.000002 )
      -0.003398   -0.002260   -0.002124   (  0.000011    0.000011    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(7)  3.941(7)  3.943(6)       
      60.20(17) 60.32(18) 60.77(18) 
      V = 43.68(10) 
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
   UB - matrix:
      -0.001415    0.006975   -0.005444   (  0.000012    0.000012    0.000002 )
       0.006820   -0.002509   -0.005137   (  0.000010    0.000010    0.000002 )
      -0.003398   -0.002260   -0.002124   (  0.000011    0.000011    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(7)  3.941(7)  3.943(6)       
      60.20(17) 60.32(18) 60.77(18) 
      V = 43.68(10) 
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:
      -0.001415    0.006975   -0.005444   (  0.000012    0.000012    0.000002 )
       0.006820   -0.002509   -0.005137   (  0.000010    0.000010    0.000002 )
      -0.003398   -0.002260   -0.002124   (  0.000011    0.000011    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(7)  3.941(7)  3.943(6)       
      60.20(17) 60.32(18) 60.77(18) 
      V = 43.68(10) 
   No constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 118 obs out of 118 (total:118,skipped:0) (100.00%)
    unit cell:
       5.600(6)  5.560(6)  5.612(6)       
      90.25(8)  90.60(8)  90.25(8)  
      V = 174.7(3) 
    unit cell:
       5.5905(8)  5.5905(8)  5.5905(8)       
      90.0       90.0       90.0       
      V = 174.72(4) 
   No constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 114 (total:114,skipped:0) (12.28%)
    unit cell:
       5.600(6)  5.560(6)  5.612(6)       
      90.25(8)  90.60(8)  90.25(8)  
      V = 174.7(3) 
    unit cell:
       5.5905(13)  5.5905(13)  5.5905(13)       
      90.0        90.0        90.0        
      V = 174.72(7) 
   No constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 114 (total:114,skipped:0) (12.28%)
    unit cell:
       5.600(6)  5.560(6)  5.612(6)       
      90.25(8)  90.60(8)  90.25(8)  
      V = 174.7(3) 
    unit cell:
       5.5905(13)  5.5905(13)  5.5905(13)       
      90.0        90.0        90.0        
      V = 174.72(7) 
   No constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 114 (total:114,skipped:0) (12.28%)
    unit cell:
       5.600(6)  5.560(6)  5.612(6)       
      90.25(8)  90.60(8)  90.25(8)  
      V = 174.7(3) 
    unit cell:
       5.5905(13)  5.5905(13)  5.5905(13)       
      90.0        90.0        90.0        
      V = 174.72(7) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.5%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 19.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 19.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 18.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 14.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 10.5%; starting indexation 10.5%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000320   -0.002869   -0.001282   ( 23354.751786   121490.880674   54472.173672 )
      -0.002869    0.026611    0.011475   ( 121490.880674   859538.822248   324316.070144 )
      -0.001282    0.011475    0.005127   ( 54472.173672   324316.070144   224205.617146 )
   Constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 114 (total:114,skipped:0) (13.16%)
    unit cell:
       5.600(6)  5.560(6)  5.612(6)       
      90.25(8)  90.60(8)  90.25(8)  
      V = 174.7(3) 
    unit cell:
       5.590(3)  5.590(3)  5.590(3)       
      90.0      90.0      90.0      
      V = 174.72(17) 
   No constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000320   -0.002869   -0.001282   ( 23354.751786   121490.880674   54472.173672 )
      -0.002869    0.026611    0.011475   ( 121490.880674   859538.822248   324316.070144 )
      -0.001282    0.011475    0.005127   ( 54472.173672   324316.070144   224205.617146 )
   Constraint
   UB - matrix:
      -0.003430    0.002780    0.000766   (  0.000006    0.000001    0.000006 )
       0.000842    0.002156   -0.003823   (  0.000005    0.000001    0.000005 )
      -0.002761   -0.002829   -0.002192   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 114 (total:114,skipped:0) (13.16%)
    unit cell:
       5.600(6)  5.560(6)  5.612(6)       
      90.25(8)  90.60(8)  90.25(8)  
      V = 174.7(3) 
    unit cell:
       5.590(3)  5.590(3)  5.590(3)       
      90.0      90.0      90.0      
      V = 174.72(17) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:33 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:33 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 503 peaks in the peak location table
503 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 11:36:33 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
122 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 1726738593!
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:   1 122(sub) 122(all), cF( 1,12)    5.60    5.56    5.61  90.28  90.62  90.22 pr:     43.71, r:     174.82
UM TTTSOLUTION  2:   2 115(sub) 122(all), aP(31, 0)    8.80   10.41   11.92  79.75  72.85  75.66 pr:   1004.65, r:    1004.65
UM TTTSOLUTION  3:   3 112(sub) 122(all), aP(44, 0)   10.41   10.45   11.92 105.03 100.26  94.06 pr:   1223.22, r:    1223.22
UM TTTSOLUTION  4:   4 114(sub) 120(all), hP(12, 9)    3.94    3.94    9.68  90.10  90.02 119.23 pr:    131.11, r:     131.11
UM TTTSOLUTION  5:   5 117(sub) 120(all), aP(44, 0)   11.12   11.86   12.49  95.65 116.15 103.80 pr:   1396.55, r:    1396.55
UM TTTSOLUTION  6:   6 110(sub) 118(all), oI(19, 4)    3.94   11.87   16.83  89.74  89.28  89.61 pr:    393.61, r:     787.21
UM TTTSOLUTION  7:   7 114(sub) 116(all), oI(42, 4)    3.95    6.90   19.24  90.19  90.16  90.43 pr:    262.22, r:     524.44
Peak table: 122(sub) 122(all)
Best cell:   122 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.28    90.62    90.22 prim:     43.71, red:     174.82
UM TTTSOLUTION  1:   8 122(sub) 122(all), cF( 1,12)    5.60    5.56    5.61  90.28  90.62  90.22 pr:     43.71, r:     174.82
UM TTTSOLUTION  2:   9 116(sub) 122(all), tP(11, 6)    3.94    3.96   11.22  89.66  89.35  89.48 pr:    174.95, r:     174.95
UM TTTSOLUTION  3:  10 121(sub) 122(all), mC(39, 2)   12.50    5.60    8.81  90.01  97.56  89.33 pr:    306.01, r:     612.03
UM TTTSOLUTION  4:  11 116(sub) 122(all), mC(17, 2)   10.41    8.91   10.45  90.23 115.56  89.49 pr:    437.04, r:     874.07
UM TTTSOLUTION  5:  12 116(sub) 122(all), mP(34, 1)    6.88   10.44    8.85  90.04 105.79  90.30 pr:    612.34, r:     612.34
UM TTTSOLUTION  6:  13 115(sub) 122(all), aP(31, 0)    8.80   10.41   11.92  79.75  72.85  75.66 pr:   1004.65, r:    1004.65
UM TTTSOLUTION  7:  14 112(sub) 122(all), aP(44, 0)   10.41   10.45   11.92 105.03 100.26  94.06 pr:   1223.22, r:    1223.22
Peak table: 122(sub) 122(all)
Best cell:   122 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.28    90.62    90.22 prim:     43.71, red:     174.82
UM TTTSOLUTION  1:  15 122(sub) 122(all), cF( 1,12)    5.60    5.56    5.61  90.28  90.62  90.22 pr:     43.71, r:     174.82
UM TTTSOLUTION  2:  16 115(sub) 122(all), tI(18, 7)    8.90    8.83    5.56  89.73  89.79  90.48 pr:    218.44, r:     436.88
UM TTTSOLUTION  3:  17 116(sub) 122(all), tP(11, 6)    3.94    3.96   11.22  89.66  89.35  89.48 pr:    174.95, r:     174.95
UM TTTSOLUTION  4:  18 122(sub) 122(all), oI(42, 4)    3.96    5.60   11.82  90.58  90.49  89.68 pr:    131.04, r:     262.08
UM TTTSOLUTION  5:  19 121(sub) 122(all), mC(39, 2)   12.50    5.60    8.81  90.01  97.56  89.33 pr:    306.01, r:     612.03
UM TTTSOLUTION  6:  20 116(sub) 122(all), mC(17, 2)   10.41    8.91   10.45  90.23 115.56  89.49 pr:    437.04, r:     874.07
UM TTTSOLUTION  7:  21 116(sub) 122(all), mP(34, 1)    6.88   10.44    8.85  90.04 105.79  90.30 pr:    612.34, r:     612.34
Peak table: 122(sub) 122(all)
Best cell:   122 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.28    90.62    90.22 prim:     43.71, red:     174.82
UM TTTSOLUTION  1:  22 122(sub) 122(all), cF( 1,12)    5.60    5.56    5.61  90.28  90.62  90.22 pr:     43.71, r:     174.82
UM TTTSOLUTION  2:  23 117(sub) 122(all), hP(12, 9)    3.94    3.94    9.72  90.18  89.28 119.74 pr:    131.07, r:     131.07
UM TTTSOLUTION  3:  24 115(sub) 122(all), tI(18, 7)    8.90    8.83    5.56  89.73  89.79  90.48 pr:    218.44, r:     436.88
UM TTTSOLUTION  4:  25 116(sub) 122(all), tP(11, 6)    3.94    3.96   11.22  89.66  89.35  89.48 pr:    174.95, r:     174.95
UM TTTSOLUTION  5:  26 121(sub) 122(all), mC(39, 2)   12.50    5.60    8.81  90.01  97.56  89.33 pr:    306.01, r:     612.03
UM TTTSOLUTION  6:  27 122(sub) 122(all), mI(27, 2)   13.03    3.96   13.76  90.54 100.07  89.64 pr:    349.64, r:     699.28
UM TTTSOLUTION  7:  28 116(sub) 122(all), mC(17, 2)   10.41    8.91   10.45  90.23 115.56  89.49 pr:    437.04, r:     874.07
Peak table: 122(sub) 122(all)
Best cell:   122 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.28    90.62    90.22 prim:     43.71, red:     174.82
Make subset: 0.00002
Make T-vectors: 0.01200
Make unit cell: 0.10080
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
      -0.001416    0.006976   -0.005444   (  0.000006    0.000001    0.000006 )
       0.006816   -0.002505   -0.005137   (  0.000005    0.000001    0.000005 )
      -0.003394   -0.002263   -0.002124   (  0.000005    0.000001    0.000006 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(6)  3.941(6)  3.942(6)       
      60.30(16) 60.22(17) 60.77(17) 
      V = 43.68(10) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
      -0.001401    0.006961   -0.005446   (  0.000011    0.000011    0.000002 )
       0.006831   -0.002521   -0.005139   (  0.000010    0.000010    0.000002 )
      -0.003388   -0.002270   -0.002125   (  0.000010    0.000010    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(6)  3.941(6)  3.942(6)       
      60.30(16) 60.22(17) 60.77(17) 
      V = 43.68(10) 
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
      -0.001401    0.006961   -0.005446   (  0.000011    0.000011    0.000002 )
       0.006831   -0.002521   -0.005139   (  0.000010    0.000010    0.000002 )
      -0.003388   -0.002270   -0.002125   (  0.000010    0.000010    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(6)  3.941(6)  3.942(6)       
      60.30(16) 60.22(17) 60.77(17) 
      V = 43.68(10) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
   UB - matrix:
      -0.001401    0.006961   -0.005446   (  0.000011    0.000011    0.000002 )
       0.006831   -0.002521   -0.005139   (  0.000010    0.000010    0.000002 )
      -0.003388   -0.002270   -0.002125   (  0.000010    0.000010    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(6)  3.941(6)  3.942(6)       
      60.30(16) 60.22(17) 60.77(17) 
      V = 43.68(10) 
UM DELTATTT INFO: Different cell selected after lattice reduction - mI(10) instead of cF(1)!
   No constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 122 obs out of 122 (total:122,skipped:0) (100.00%)
    unit cell:
       3.942(3)  3.986(5)  5.561(5)       
      90.07(9)  90.34(7)  89.95(8)  
      V = 87.36(15) 
    unit cell:
       3.970(2)  3.93(4)  5.602(2)       
      90.0      90.23(5) 90.0      
      V = 87.4(10) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 119 (total:119,skipped:0) (10.92%)
    unit cell:
       3.942(3)  3.986(5)  5.561(5)       
      90.07(9)  90.34(7)  89.95(8)  
      V = 87.36(15) 
    unit cell:
       3.970(2)  3.93(4)  5.602(2)       
      90.0      90.23(5) 90.0      
      V = 87.4(10) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 119 (total:119,skipped:0) (10.92%)
    unit cell:
       3.942(3)  3.986(5)  5.561(5)       
      90.07(9)  90.34(7)  89.95(8)  
      V = 87.36(15) 
    unit cell:
       3.970(2)  3.93(4)  5.602(2)       
      90.0      90.23(5) 90.0      
      V = 87.4(10) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 119 (total:119,skipped:0) (10.92%)
    unit cell:
       3.942(3)  3.986(5)  5.561(5)       
      90.07(9)  90.34(7)  89.95(8)  
      V = 87.36(15) 
    unit cell:
       3.970(2)  3.93(4)  5.602(2)       
      90.0      90.23(5) 90.0      
      V = 87.4(10) 
AUTO INFO: Searching xy origin...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 18.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=390.261 y=197.078 (19.3% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 19.3%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.3%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=386.167 y=189.445 (19.3% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 19.3%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=390.290 y=197.434 (20.2% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.8%; starting indexation 10.9%
FINDCENTERHKLSHIFT INFO: final x, y: 390.29, 197.43

L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000039    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000011    0.000010   -0.000010   (  0.000000    0.000001    0.000000 )
       0.000004   -0.000010    0.000017   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 119 (total:119,skipped:0) (10.92%)
    unit cell:
       3.942(3)  3.986(5)  5.561(5)       
      90.07(9)  90.34(7)  89.95(8)  
      V = 87.36(15) 
    unit cell:
       3.970(2)  3.93(4)  5.602(2)       
      90.0      90.23(5) 90.0      
      V = 87.4(10) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000039    0.000011    0.000004   (  0.000000    0.000000    0.000000 )
       0.000011    0.000010   -0.000010   (  0.000000    0.000001    0.000000 )
       0.000004   -0.000010    0.000017   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002666   -0.004181    0.002780   (  0.000003    0.000011    0.000001 )
      -0.002984    0.004676    0.002155   (  0.000002    0.000010    0.000001 )
      -0.004954   -0.000559   -0.002829   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000041    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 13 obs out of 119 (total:119,skipped:0) (10.92%)
    unit cell:
       3.942(3)  3.986(5)  5.561(5)       
      90.07(9)  90.34(7)  89.95(8)  
      V = 87.36(15) 
    unit cell:
       3.970(2)  3.93(4)  5.602(2)       
      90.0      90.23(5) 90.0      
      V = 87.4(10) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:34 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:34 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: 528 peaks in the peak location table
528 peak locations are merged to 128 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 128 unindexed peaks to the CrysAlis peak table (128 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:34 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
158 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 1726738594!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 158(sub) 158(all), cF( 1,12)    5.56    5.61    5.62  90.81  90.29  90.21 pr:     43.82, r:     175.27
UM TTTSOLUTION  2:   2 158(sub) 158(all), tI(15, 7)    5.56    5.61   11.25  89.19  89.71  90.21 pr:    175.27, r:     350.54
UM TTTSOLUTION  3:   3 156(sub) 158(all), tI(18, 7)    8.93    8.83    5.56  89.70  89.80  90.54 pr:    219.07, r:     438.14
UM TTTSOLUTION  4:   4 151(sub) 154(all), tI(18, 7)   12.00   11.83    5.56  89.64  90.10  90.16 pr:    394.43, r:     788.86
UM TTTSOLUTION  5:   5 151(sub) 150(all), hR( 9, 8)    3.96    3.94   19.47  90.07  90.80 120.20 pr:     87.67, r:     263.00
UM TTTSOLUTION  6:   6 158(sub) 148(all), tI(15, 7)    3.94    3.96   16.87  89.63  89.22  89.50 pr:    131.45, r:     262.91
UM TTTSOLUTION  7:   7 158(sub) 148(all), oC(36, 4)    5.56   16.87    5.61  90.81  90.21  90.29 pr:    262.91, r:     525.81
Peak table: 158(sub) 158(all)
Best cell:   158 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.81    90.29    90.21 prim:     43.82, red:     175.27
UM TTTSOLUTION  1:   8 158(sub) 158(all), cF( 1,12)    5.56    5.61    5.62  90.81  90.29  90.21 pr:     43.82, r:     175.27
UM TTTSOLUTION  2:   9 158(sub) 158(all), tI(15, 7)    5.56    5.61   11.25  89.19  89.71  90.21 pr:    175.27, r:     350.54
UM TTTSOLUTION  3:  10 156(sub) 158(all), tI(18, 7)    8.93    8.83    5.56  89.70  89.80  90.54 pr:    219.07, r:     438.14
UM TTTSOLUTION  4:  11 151(sub) 154(all), tI(18, 7)   12.00   11.83    5.56  89.64  90.10  90.16 pr:    394.43, r:     788.86
UM TTTSOLUTION  5:  12 151(sub) 150(all), hR( 9, 8)    3.96    3.94   19.47  90.07  90.80 120.20 pr:     87.67, r:     263.00
UM TTTSOLUTION  6:  13 158(sub) 148(all), tI(15, 7)    3.94    3.96   16.87  89.63  89.22  89.50 pr:    131.45, r:     262.91
UM TTTSOLUTION  7:  14 158(sub) 148(all), oC(36, 4)    5.56   16.87    5.61  90.81  90.21  90.29 pr:    262.91, r:     525.81
Peak table: 158(sub) 158(all)
Best cell:   158 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.81    90.29    90.21 prim:     43.82, red:     175.27
UM TTTSOLUTION  1:  15 158(sub) 158(all), cF( 1,12)    5.56    5.61    5.62  90.81  90.29  90.21 pr:     43.82, r:     175.27
UM TTTSOLUTION  2:  16 158(sub) 158(all), tI(15, 7)    5.56    5.61   11.25  89.19  89.71  90.21 pr:    175.27, r:     350.54
UM TTTSOLUTION  3:  17 156(sub) 158(all), tI(18, 7)    8.93    8.83    5.56  89.70  89.80  90.54 pr:    219.07, r:     438.14
UM TTTSOLUTION  4:  18 151(sub) 154(all), tI(18, 7)   12.00   11.83    5.56  89.64  90.10  90.16 pr:    394.43, r:     788.86
UM TTTSOLUTION  5:  19 151(sub) 150(all), hR( 9, 8)    3.96    3.94   19.47  90.07  90.80 120.20 pr:     87.67, r:     263.00
UM TTTSOLUTION  6:  20 158(sub) 148(all), tI(15, 7)    3.94    3.96   16.87  89.63  89.22  89.50 pr:    131.45, r:     262.91
UM TTTSOLUTION  7:  21 158(sub) 148(all), oC(36, 4)    5.56   16.87    5.61  90.81  90.21  90.29 pr:    262.91, r:     525.81
Peak table: 158(sub) 158(all)
Best cell:   158 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.81    90.29    90.21 prim:     43.82, red:     175.27
UM TTTSOLUTION  1:  22 158(sub) 158(all), cF( 1,12)    5.56    5.61    5.62  90.81  90.29  90.21 pr:     43.82, r:     175.27
UM TTTSOLUTION  2:  23 158(sub) 158(all), tI(15, 7)    5.56    5.61   11.25  89.19  89.71  90.21 pr:    175.27, r:     350.54
UM TTTSOLUTION  3:  24 156(sub) 158(all), tI(18, 7)    8.93    8.83    5.56  89.70  89.80  90.54 pr:    219.07, r:     438.14
UM TTTSOLUTION  4:  25 151(sub) 154(all), tI(18, 7)   12.00   11.83    5.56  89.64  90.10  90.16 pr:    394.43, r:     788.86
UM TTTSOLUTION  5:  26 151(sub) 150(all), hR( 9, 8)    3.96    3.94   19.47  90.07  90.80 120.20 pr:     87.67, r:     263.00
UM TTTSOLUTION  6:  27 158(sub) 148(all), tI(15, 7)    3.94    3.96   16.87  89.63  89.22  89.50 pr:    131.45, r:     262.91
UM TTTSOLUTION  7:  28 158(sub) 148(all), oC(36, 4)    5.56   16.87    5.61  90.81  90.21  90.29 pr:    262.91, r:     525.81
Peak table: 158(sub) 158(all)
Best cell:   158 indexed, Niggli cF( 1,12):     5.56     5.61     5.62    90.81    90.29    90.21 prim:     43.82, red:     175.27
Make subset: 0.00000
Make T-vectors: 0.01377
Make unit cell: 0.08469
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
       0.006946   -0.005443   -0.001379   (  0.000003    0.000011    0.000001 )
      -0.002512   -0.005139    0.006819   (  0.000002    0.000010    0.000001 )
      -0.002275   -0.002126   -0.003382   (  0.000002    0.000010    0.000001 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(5)  3.943(5)  3.944(5)       
      60.20(14) 60.95(14) 60.37(14) 
      V = 43.82(8) 
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
       0.006946   -0.005443   -0.001379   (  0.000010    0.000002    0.000010 )
      -0.002512   -0.005139    0.006819   (  0.000008    0.000001    0.000007 )
      -0.002275   -0.002126   -0.003382   (  0.000009    0.000002    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(5)  3.943(5)  3.944(5)       
      60.20(14) 60.95(14) 60.37(14) 
      V = 43.82(8) 
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
       0.006946   -0.005443   -0.001379   (  0.000010    0.000002    0.000010 )
      -0.002512   -0.005139    0.006819   (  0.000008    0.000001    0.000007 )
      -0.002275   -0.002126   -0.003382   (  0.000009    0.000002    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(5)  3.943(5)  3.944(5)       
      60.20(14) 60.95(14) 60.37(14) 
      V = 43.82(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
       0.006946   -0.005443   -0.001379   (  0.000010    0.000002    0.000010 )
      -0.002512   -0.005139    0.006819   (  0.000008    0.000001    0.000007 )
      -0.002275   -0.002126   -0.003382   (  0.000009    0.000002    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.941(5)  3.943(5)  3.944(5)       
      60.20(14) 60.95(14) 60.37(14) 
      V = 43.82(8) 
   No constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
    unit cell:
       5.559(5)  5.608(4)  5.623(5)       
      90.81(7)  90.29(7)  90.21(7)  
      V = 175.3(2) 
    unit cell:
       5.5963(8)  5.5963(8)  5.5963(8)       
      90.0       90.0       90.0       
      V = 175.27(4) 
   No constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 128 (total:128,skipped:0) (14.06%)
    unit cell:
       5.559(5)  5.608(4)  5.623(5)       
      90.81(7)  90.29(7)  90.21(7)  
      V = 175.3(2) 
    unit cell:
       5.5963(8)  5.5963(8)  5.5963(8)       
      90.0       90.0       90.0       
      V = 175.27(4) 
   No constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 128 (total:128,skipped:0) (14.06%)
    unit cell:
       5.559(5)  5.608(4)  5.623(5)       
      90.81(7)  90.29(7)  90.21(7)  
      V = 175.3(2) 
    unit cell:
       5.5963(8)  5.5963(8)  5.5963(8)       
      90.0       90.0       90.0       
      V = 175.27(4) 
   No constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   (  0.000001    0.000005    0.000005 )
       0.002154   -0.003825    0.000840   (  0.000001    0.000004    0.000004 )
      -0.002829   -0.002200   -0.002754   (  0.000001    0.000005    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 128 (total:128,skipped:0) (14.06%)
    unit cell:
       5.559(5)  5.608(4)  5.623(5)       
      90.81(7)  90.29(7)  90.21(7)  
      V = 175.3(2) 
    unit cell:
       5.5963(8)  5.5963(8)  5.5963(8)       
      90.0       90.0       90.0       
      V = 175.27(4) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.5%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 21.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 21.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.5%; starting indexation 12.5%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   ( 2475780.786501   1414731.878001   1061048.908500 )
       0.002154   -0.003825    0.000840   ( 755023.881499   431442.218000   323581.663500 )
      -0.002829   -0.002200   -0.002754   ( 880988.882987   503422.218850   377566.664137 )
   M - matrix:
       0.000569   -0.000015    0.000057   ( 107763.651003   31014.027394   25208.674097 )
      -0.000015    0.000013    0.000013   ( 31014.027394   4256.207711   5993.973969 )
       0.000057    0.000013    0.000031   ( 25208.674097   5993.973969   8666.347757 )
   Constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   ( 2475780.786501   1414731.878001   1061048.908500 )
       0.002154   -0.003825    0.000840   ( 755023.881499   431442.218000   323581.663500 )
      -0.002829   -0.002200   -0.002754   ( 880988.882987   503422.218850   377566.664137 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 128 (total:128,skipped:0) (12.50%)
    unit cell:
       6(14)  6(7)  6(17)       
      91(19) 90(2) 90(16) 
      V = 175(7) 
    unit cell:
       5.5963(12)  5.5963(12)  5.5963(12)       
      90.0        90.0        90.0        
      V = 175.27(6) 
   No constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   ( 2475780.786501   1414731.878001   1061048.908500 )
       0.002154   -0.003825    0.000840   ( 755023.881499   431442.218000   323581.663500 )
      -0.002829   -0.002200   -0.002754   ( 880988.882987   503422.218850   377566.664137 )
   M - matrix:
       0.000569   -0.000015    0.000057   ( 107763.651003   31014.027394   25208.674097 )
      -0.000015    0.000013    0.000013   ( 31014.027394   4256.207711   5993.973969 )
       0.000057    0.000013    0.000031   ( 25208.674097   5993.973969   8666.347757 )
   Constraint
   UB - matrix:
       0.002784    0.000752   -0.003411   ( 2475780.786501   1414731.878001   1061048.908500 )
       0.002154   -0.003825    0.000840   ( 755023.881499   431442.218000   323581.663500 )
      -0.002829   -0.002200   -0.002754   ( 880988.882987   503422.218850   377566.664137 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 128 (total:128,skipped:0) (12.50%)
    unit cell:
       6(14)  6(7)  6(17)       
      91(19) 90(2) 90(16) 
      V = 175(7) 
    unit cell:
       5.5963(12)  5.5963(12)  5.5963(12)       
      90.0        90.0        90.0        
      V = 175.27(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:35 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:35 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: 542 peaks in the peak location table
542 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 11:36:35 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
142 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 1726738595!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 137(sub) 142(all), cF( 1,12)    5.56    5.60    5.61  90.61  90.14  90.35 pr:     43.67, r:     174.67
UM TTTSOLUTION  2:   2 116(sub) 142(all), tI(15, 7)    5.60    5.61   11.12  89.87  89.66  90.58 pr:    174.63, r:     349.26
UM TTTSOLUTION  3:   3 142(sub) 142(all), mI(27, 2)    9.70    3.96   11.85  89.84 106.44  90.53 pr:    218.27, r:     436.54
UM TTTSOLUTION  4:   4 136(sub) 140(all), mC(39, 2)   12.42    5.61    7.92  89.69 108.15  89.60 pr:    261.87, r:     523.74
UM TTTSOLUTION  5:   5 132(sub) 138(all), oF(16, 5)    7.88   11.12   15.92  89.84  90.07  89.64 pr:    348.98, r:    1395.90
UM TTTSOLUTION  6:   6 136(sub) 136(all), tI(15, 7)    3.94    3.95   16.80  89.83  89.33  89.51 pr:    130.94, r:     261.87
UM TTTSOLUTION  7:   7 142(sub) 134(all), hR( 9, 8)    3.94    3.94   19.41  89.75  90.78 119.74 pr:     87.31, r:     261.92
Peak table: 142(sub) 142(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.61    90.14    90.35 prim:     43.67, red:     174.67
UM TTTSOLUTION  1:   8 137(sub) 142(all), cF( 1,12)    5.56    5.60    5.61  90.61  90.14  90.35 pr:     43.67, r:     174.67
UM TTTSOLUTION  2:   9 116(sub) 142(all), tI(15, 7)    5.60    5.61   11.12  89.87  89.66  90.58 pr:    174.63, r:     349.26
UM TTTSOLUTION  3:  10 142(sub) 142(all), mI(27, 2)    9.70    3.96   11.85  89.84 106.44  90.53 pr:    218.27, r:     436.54
UM TTTSOLUTION  4:  11 136(sub) 140(all), mC(39, 2)   12.42    5.61    7.92  89.69 108.15  89.60 pr:    261.87, r:     523.74
UM TTTSOLUTION  5:  12 132(sub) 138(all), oF(16, 5)    7.88   11.12   15.92  89.84  90.07  89.64 pr:    348.98, r:    1395.90
UM TTTSOLUTION  6:  13 136(sub) 136(all), tI(15, 7)    3.94    3.95   16.80  89.83  89.33  89.51 pr:    130.94, r:     261.87
UM TTTSOLUTION  7:  14 142(sub) 134(all), hR( 9, 8)    3.94    3.94   19.41  89.75  90.78 119.74 pr:     87.31, r:     261.92
Peak table: 142(sub) 142(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.61    90.14    90.35 prim:     43.67, red:     174.67
UM TTTSOLUTION  1:  15 137(sub) 142(all), cF( 1,12)    5.56    5.60    5.61  90.61  90.14  90.35 pr:     43.67, r:     174.67
UM TTTSOLUTION  2:  16 136(sub) 142(all), tI(15, 7)    5.60    5.61   11.12  89.85  89.65  90.59 pr:    174.58, r:     349.16
UM TTTSOLUTION  3:  17 142(sub) 142(all), mI(27, 2)    9.70    3.96   11.85  89.84 106.44  90.53 pr:    218.27, r:     436.54
UM TTTSOLUTION  4:  18 136(sub) 140(all), mC(39, 2)   12.42    5.61    7.92  89.69 108.15  89.60 pr:    261.87, r:     523.74
UM TTTSOLUTION  5:  19 132(sub) 138(all), oF(16, 5)    7.88   11.12   15.92  89.84  90.07  89.64 pr:    348.98, r:    1395.90
UM TTTSOLUTION  6:  20 136(sub) 136(all), tI(15, 7)    3.94    3.95   16.80  89.83  89.33  89.51 pr:    130.94, r:     261.87
UM TTTSOLUTION  7:  21 142(sub) 134(all), hR( 9, 8)    3.94    3.94   19.41  89.75  90.78 119.74 pr:     87.31, r:     261.92
Peak table: 142(sub) 142(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.61    90.14    90.35 prim:     43.67, red:     174.67
UM TTTSOLUTION  1:  22 137(sub) 142(all), cF( 1,12)    5.56    5.60    5.61  90.61  90.14  90.35 pr:     43.67, r:     174.67
UM TTTSOLUTION  2:  23 136(sub) 142(all), tI(15, 7)    5.60    5.61   11.12  89.85  89.65  90.59 pr:    174.58, r:     349.16
UM TTTSOLUTION  3:  24 142(sub) 142(all), mI(27, 2)    9.70    3.96   11.85  89.84 106.44  90.53 pr:    218.27, r:     436.54
UM TTTSOLUTION  4:  25 136(sub) 140(all), mC(39, 2)   12.42    5.61    7.92  89.69 108.15  89.60 pr:    261.87, r:     523.74
UM TTTSOLUTION  5:  26 132(sub) 138(all), oF(16, 5)    7.88   11.12   15.92  89.84  90.07  89.64 pr:    348.98, r:    1395.90
UM TTTSOLUTION  6:  27 136(sub) 136(all), tI(15, 7)    3.94    3.95   16.80  89.83  89.33  89.51 pr:    130.94, r:     261.87
UM TTTSOLUTION  7:  28 142(sub) 134(all), hR( 9, 8)    3.94    3.94   19.41  89.75  90.78 119.74 pr:     87.31, r:     261.92
Peak table: 142(sub) 142(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.61    90.14    90.35 prim:     43.67, red:     174.67
Make subset: 0.00000
Make T-vectors: 0.01174
Make unit cell: 0.08344
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
   UB - matrix:
       0.001402    0.005445   -0.006963   ( 2475780.786501   1414731.878001   1061048.908500 )
      -0.006830    0.005139    0.002520   ( 755023.881499   431442.218000   323581.663500 )
       0.003404    0.002124    0.002254   ( 880988.882987   503422.218850   377566.664137 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(5)  3.942(5)  3.943(5)       
      60.26(13) 60.75(14) 60.25(14) 
      V = 43.65(8) 
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005445   -0.006964   (  0.000009    0.000002    0.000009 )
      -0.006832    0.005139    0.002521   (  0.000007    0.000001    0.000007 )
       0.003405    0.002124    0.002254   (  0.000008    0.000002    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(5)  3.942(5)  3.943(5)       
      60.26(13) 60.75(14) 60.25(14) 
      V = 43.65(8) 
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005445   -0.006964   (  0.000009    0.000002    0.000009 )
      -0.006832    0.005139    0.002521   (  0.000007    0.000001    0.000007 )
       0.003405    0.002124    0.002254   (  0.000008    0.000002    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(5)  3.942(5)  3.943(5)       
      60.26(13) 60.75(14) 60.25(14) 
      V = 43.65(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005445   -0.006964   (  0.000009    0.000002    0.000009 )
      -0.006832    0.005139    0.002521   (  0.000007    0.000001    0.000007 )
       0.003405    0.002124    0.002254   (  0.000008    0.000002    0.000008 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.934(5)  3.942(5)  3.943(5)       
      60.26(13) 60.75(14) 60.25(14) 
      V = 43.65(8) 
   No constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 142 obs out of 142 (total:142,skipped:0) (100.00%)
    unit cell:
       5.560(4)  5.601(4)  5.607(4)       
      90.59(6)  90.14(6)  90.35(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(8)  5.5893(8)  5.5893(8)       
      90.0       90.0       90.0       
      V = 174.62(4) 
   No constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 130 (total:130,skipped:0) (12.31%)
    unit cell:
       5.560(4)  5.601(4)  5.607(4)       
      90.59(6)  90.14(6)  90.35(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(12)  5.5893(12)  5.5893(12)       
      90.0        90.0        90.0        
      V = 174.62(6) 
   No constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 130 (total:130,skipped:0) (12.31%)
    unit cell:
       5.560(4)  5.601(4)  5.607(4)       
      90.59(6)  90.14(6)  90.35(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(12)  5.5893(12)  5.5893(12)       
      90.0        90.0        90.0        
      V = 174.62(6) 
   No constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 130 (total:130,skipped:0) (12.31%)
    unit cell:
       5.560(4)  5.601(4)  5.607(4)       
      90.59(6)  90.14(6)  90.35(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(12)  5.5893(12)  5.5893(12)       
      90.0        90.0        90.0        
      V = 174.62(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.3%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 21.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 23.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 23.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.3%; starting indexation 12.3%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 130 (total:130,skipped:0) (12.31%)
    unit cell:
       5.560(4)  5.601(4)  5.607(4)       
      90.59(6)  90.14(6)  90.35(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(12)  5.5893(12)  5.5893(12)       
      90.0        90.0        90.0        
      V = 174.62(6) 
   No constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002781    0.003424   -0.000760   (  0.000001    0.000005    0.000004 )
      -0.002155   -0.000847    0.003830   (  0.000001    0.000004    0.000004 )
       0.002829    0.002764    0.002189   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 130 (total:130,skipped:0) (12.31%)
    unit cell:
       5.560(4)  5.601(4)  5.607(4)       
      90.59(6)  90.14(6)  90.35(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(12)  5.5893(12)  5.5893(12)       
      90.0        90.0        90.0        
      V = 174.62(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:36 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:36 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: 562 peaks in the peak location table
562 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 11:36:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
140 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 1726738596!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 134(sub) 140(all), cF( 1,12)    5.60    5.56    5.60  90.23  90.52  90.27 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:   2 131(sub) 140(all), hP(12, 9)    3.93    3.94    9.71  90.16  89.42 119.75 pr:    130.74, r:     130.74
UM TTTSOLUTION  3:   3 139(sub) 140(all), tI(18, 7)    8.87    8.84    5.56  89.64  89.89  90.48 pr:    218.05, r:     436.10
UM TTTSOLUTION  4:   4 137(sub) 140(all), mC(39, 2)   13.02    3.95   11.90  89.69  95.68  89.74 pr:    304.99, r:     609.98
UM TTTSOLUTION  5:   5 130(sub) 138(all), tI(18, 7)   11.85   11.81    5.61  89.48  90.11  90.32 pr:    392.13, r:     784.25
UM TTTSOLUTION  6:   6 140(sub) 138(all), mI(27, 2)   13.03    3.96   13.75  90.41  99.97  89.72 pr:    348.89, r:     697.78
UM TTTSOLUTION  7:   7 138(sub) 134(all), mC(39, 2)   20.62    3.95   13.02  90.26  99.95  89.62 pr:    522.96, r:    1045.93
Peak table: 140(sub) 140(all)
Best cell:   134 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.23    90.52    90.27 prim:     43.60, red:     174.39
UM TTTSOLUTION  1:   8 134(sub) 140(all), cF( 1,12)    5.60    5.56    5.60  90.23  90.52  90.27 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:   9 131(sub) 140(all), hP(12, 9)    3.93    3.94    9.71  90.16  89.42 119.75 pr:    130.74, r:     130.74
UM TTTSOLUTION  3:  10 139(sub) 140(all), tI(18, 7)    8.87    8.84    5.56  89.64  89.89  90.48 pr:    218.05, r:     436.10
UM TTTSOLUTION  4:  11 135(sub) 140(all), mC(39, 2)   12.47    5.60    7.88  90.58 107.97  89.99 pr:    261.58, r:     523.17
UM TTTSOLUTION  5:  12 137(sub) 140(all), mC(39, 2)   13.02    3.95   11.90  89.69  95.68  89.74 pr:    304.99, r:     609.98
UM TTTSOLUTION  6:  13 130(sub) 138(all), tI(18, 7)   11.85   11.81    5.61  89.48  90.11  90.32 pr:    392.13, r:     784.25
UM TTTSOLUTION  7:  14 140(sub) 138(all), mI(27, 2)   13.03    3.96   13.75  90.41  99.97  89.72 pr:    348.89, r:     697.78
Peak table: 140(sub) 140(all)
Best cell:   134 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.23    90.52    90.27 prim:     43.60, red:     174.39
UM TTTSOLUTION  1:  15 134(sub) 140(all), cF( 1,12)    5.60    5.56    5.60  90.23  90.52  90.27 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:  16 131(sub) 140(all), hP(12, 9)    3.93    3.94    9.71  90.16  89.42 119.75 pr:    130.74, r:     130.74
UM TTTSOLUTION  3:  17 139(sub) 140(all), tI(18, 7)    8.87    8.84    5.56  89.64  89.89  90.48 pr:    218.05, r:     436.10
UM TTTSOLUTION  4:  18 135(sub) 140(all), mC(39, 2)   12.47    5.60    7.88  90.58 107.97  89.99 pr:    261.58, r:     523.17
UM TTTSOLUTION  5:  19 137(sub) 140(all), mC(39, 2)   13.02    3.95   11.90  89.69  95.68  89.74 pr:    304.99, r:     609.98
UM TTTSOLUTION  6:  20 133(sub) 140(all), mI(17, 2)   11.12    8.83   10.46  90.53 121.92  89.70 pr:    436.09, r:     872.18
UM TTTSOLUTION  7:  21 130(sub) 138(all), tI(18, 7)   11.85   11.81    5.61  89.48  90.11  90.32 pr:    392.13, r:     784.25
Peak table: 140(sub) 140(all)
Best cell:   134 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.23    90.52    90.27 prim:     43.60, red:     174.39
UM TTTSOLUTION  1:  22 134(sub) 140(all), cF( 1,12)    5.60    5.56    5.60  90.23  90.52  90.27 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:  23 131(sub) 140(all), hP(12, 9)    3.93    3.94    9.71  90.16  89.42 119.75 pr:    130.74, r:     130.74
UM TTTSOLUTION  3:  24 139(sub) 140(all), tI(18, 7)    8.87    8.84    5.56  89.64  89.89  90.48 pr:    218.05, r:     436.10
UM TTTSOLUTION  4:  25 140(sub) 140(all), oP(32, 3)    3.96    5.60    7.87  89.46  89.59  89.78 pr:    174.41, r:     174.41
UM TTTSOLUTION  5:  26 135(sub) 140(all), mC(39, 2)   12.47    5.60    7.88  90.58 107.97  89.99 pr:    261.58, r:     523.17
UM TTTSOLUTION  6:  27 137(sub) 140(all), mC(39, 2)   13.02    3.95   11.90  89.69  95.68  89.74 pr:    304.99, r:     609.98
UM TTTSOLUTION  7:  28 133(sub) 140(all), mI(17, 2)   11.12    8.83   10.46  90.53 121.92  89.70 pr:    436.09, r:     872.18
Peak table: 140(sub) 140(all)
Best cell:   134 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.23    90.52    90.27 prim:     43.60, red:     174.39
Make subset: 0.00000
Make T-vectors: 0.01045
Make unit cell: 0.07111
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:
      -0.001416    0.006977   -0.005444   (  0.000001    0.000005    0.000004 )
       0.006833   -0.002523   -0.005139   (  0.000001    0.000004    0.000004 )
      -0.003394   -0.002264   -0.002125   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(6)  3.938(5)  3.942(5)       
      60.25(14) 60.25(15) 60.70(15) 
      V = 43.60(9) 
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
      -0.001414    0.006975   -0.005444   (  0.000009    0.000010    0.000002 )
       0.006833   -0.002523   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003394   -0.002264   -0.002125   (  0.000009    0.000009    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(6)  3.938(5)  3.942(5)       
      60.25(14) 60.25(15) 60.70(15) 
      V = 43.60(9) 
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
      -0.001414    0.006975   -0.005444   (  0.000009    0.000010    0.000002 )
       0.006833   -0.002523   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003394   -0.002264   -0.002125   (  0.000009    0.000009    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(6)  3.938(5)  3.942(5)       
      60.25(14) 60.25(15) 60.70(15) 
      V = 43.60(9) 
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:
      -0.001414    0.006975   -0.005444   (  0.000009    0.000010    0.000002 )
       0.006833   -0.002523   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003394   -0.002264   -0.002125   (  0.000009    0.000009    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(6)  3.938(5)  3.942(5)       
      60.25(14) 60.25(15) 60.70(15) 
      V = 43.60(9) 
UM DELTATTT INFO: Different cell selected after lattice reduction - mI(10) instead of cF(1)!
   No constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
       3.942(3)  3.979(4)  5.560(4)       
      90.03(7)  90.36(6)  90.02(7)  
      V = 87.20(13) 
    unit cell:
       3.9521(19)  3.96(4)  5.5766(19)       
      90.0        90.24(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 133 (total:133,skipped:0) (12.03%)
    unit cell:
       3.942(3)  3.979(4)  5.560(4)       
      90.03(7)  90.36(6)  90.02(7)  
      V = 87.20(13) 
    unit cell:
       3.9521(19)  3.96(4)  5.5766(19)       
      90.0        90.24(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 133 (total:133,skipped:0) (12.03%)
    unit cell:
       3.942(3)  3.979(4)  5.560(4)       
      90.03(7)  90.36(6)  90.02(7)  
      V = 87.20(13) 
    unit cell:
       3.9521(19)  3.96(4)  5.5766(19)       
      90.0        90.24(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002663   -0.004195    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002984    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 133 (total:133,skipped:0) (12.03%)
    unit cell:
       3.942(3)  3.979(4)  5.560(4)       
      90.03(7)  90.36(6)  90.02(7)  
      V = 87.20(13) 
    unit cell:
       3.9521(19)  3.96(4)  5.5766(19)       
      90.0        90.24(5) 90.0        
      V = 87.2(8) 
AUTO INFO: Searching xy origin...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 15.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=390.316 y=197.113 (15.8% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=389.002 y=189.782 (18.0% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 18.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 24.1%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 21.8%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.0%; starting indexation 10.5%
FINDCENTERHKLSHIFT INFO: final x, y: 389.00, 189.78

L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002665   -0.004196    0.002779   (  0.000002    0.000009    0.000001 )
      -0.002982    0.004677    0.002157   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000061    0.000122   -0.000031   ( 3082.341107   3852.926384   1115.627398 )
       0.000122    0.000244   -0.000061   ( 3852.926384   9247.023322   1959.479019 )
      -0.000031   -0.000061    0.000031   ( 1115.627398   1959.479019   806.735906 )
   Constraint
   UB - matrix:
      -0.002665   -0.004196    0.002779   (  0.000002    0.000009    0.000001 )
      -0.002982    0.004677    0.002157   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 133 (total:133,skipped:0) (10.53%)
    unit cell:
       3.942(3)  3.979(4)  5.560(4)       
      90.05(7)  90.36(6)  90.04(7)  
      V = 87.20(13) 
    unit cell:
       3.9520(19)  3.96(4)  5.5764(19)       
      90.0        90.24(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002665   -0.004196    0.002779   (  0.000002    0.000009    0.000001 )
      -0.002982    0.004677    0.002157   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000061    0.000122   -0.000031   ( 3082.341107   3852.926384   1115.627398 )
       0.000122    0.000244   -0.000061   ( 3852.926384   9247.023322   1959.479019 )
      -0.000031   -0.000061    0.000031   ( 1115.627398   1959.479019   806.735906 )
   Constraint
   UB - matrix:
      -0.002665   -0.004196    0.002779   (  0.000002    0.000009    0.000001 )
      -0.002982    0.004677    0.002157   (  0.000002    0.000008    0.000001 )
      -0.004954   -0.000565   -0.002829   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 14 obs out of 133 (total:133,skipped:0) (10.53%)
    unit cell:
       3.942(3)  3.979(4)  5.560(4)       
      90.05(7)  90.36(6)  90.04(7)  
      V = 87.20(13) 
    unit cell:
       3.9520(19)  3.96(4)  5.5764(19)       
      90.0        90.24(5) 90.0        
      V = 87.2(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:36 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:36 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: 580 peaks in the peak location table
580 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 11:36:36 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
154 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 1726738596!
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:   1 149(sub) 154(all), cF( 1,12)    5.61    5.56    5.61  90.20  90.73  90.29 pr:     43.77, r:     175.08
UM TTTSOLUTION  2:   2 144(sub) 154(all), cP( 3,10)    5.56    5.60    5.60  90.56  90.22  90.29 pr:    174.50, r:     174.50
UM TTTSOLUTION  3:   3 144(sub) 154(all), hP(12, 9)    6.82    6.85    9.72  90.31  90.63 119.78 pr:    394.37, r:     394.37
UM TTTSOLUTION  4:   4 154(sub) 154(all), hR( 4, 8)   10.45   10.50    9.62  89.82  90.28 119.51 pr:    306.29, r:     918.87
UM TTTSOLUTION  5:   5 154(sub) 154(all), tI(18, 7)    8.79    8.88    5.61  89.39  89.58  89.90 pr:    218.78, r:     437.56
UM TTTSOLUTION  6:   6 140(sub) 154(all), aP(31, 0)    6.84    6.85   11.82  74.06  89.80  80.51 pr:    524.85, r:     524.85
UM TTTSOLUTION  7:   7 154(sub) 152(all), mI(39, 2)    7.91    5.61   12.43  89.53 108.12  89.74 pr:    261.90, r:     523.80
Peak table: 154(sub) 154(all)
Best cell:   149 indexed, Niggli cF( 1,12):     5.61     5.56     5.61    90.20    90.73    90.29 prim:     43.77, red:     175.08
UM TTTSOLUTION  1:   8 149(sub) 154(all), cF( 1,12)    5.61    5.56    5.61  90.20  90.73  90.29 pr:     43.77, r:     175.08
UM TTTSOLUTION  2:   9 144(sub) 154(all), cP( 3,10)    5.56    5.60    5.60  90.56  90.22  90.29 pr:    174.50, r:     174.50
UM TTTSOLUTION  3:  10 154(sub) 154(all), hP(12, 9)    3.94    3.94    9.72  90.18  89.31 119.74 pr:    130.95, r:     130.95
UM TTTSOLUTION  4:  11 144(sub) 154(all), hP(12, 9)    6.82    6.85    9.72  90.31  90.63 119.78 pr:    394.37, r:     394.37
UM TTTSOLUTION  5:  12 154(sub) 154(all), hR( 4, 8)   10.45   10.50    9.62  89.82  90.28 119.51 pr:    306.29, r:     918.87
UM TTTSOLUTION  6:  13 154(sub) 154(all), tI(18, 7)    8.79    8.88    5.61  89.39  89.58  89.90 pr:    218.78, r:     437.56
UM TTTSOLUTION  7:  14 140(sub) 154(all), aP(31, 0)    6.84    6.85   11.82  74.06  89.80  80.51 pr:    524.85, r:     524.85
Peak table: 154(sub) 154(all)
Best cell:   149 indexed, Niggli cF( 1,12):     5.61     5.56     5.61    90.20    90.73    90.29 prim:     43.77, red:     175.08
UM TTTSOLUTION  1:  15 149(sub) 154(all), cF( 1,12)    5.61    5.56    5.61  90.20  90.73  90.29 pr:     43.77, r:     175.08
UM TTTSOLUTION  2:  16 144(sub) 154(all), cP( 3,10)    5.56    5.60    5.60  90.56  90.22  90.29 pr:    174.50, r:     174.50
UM TTTSOLUTION  3:  17 154(sub) 154(all), hP(12, 9)    3.94    3.94    9.72  90.18  89.31 119.74 pr:    130.95, r:     130.95
UM TTTSOLUTION  4:  18 144(sub) 154(all), hP(12, 9)    6.82    6.85    9.72  90.31  90.63 119.78 pr:    394.37, r:     394.37
UM TTTSOLUTION  5:  19 154(sub) 154(all), hR( 4, 8)   10.45   10.50    9.62  89.82  90.28 119.51 pr:    306.29, r:     918.87
UM TTTSOLUTION  6:  20 154(sub) 154(all), tI(18, 7)    8.79    8.88    5.61  89.39  89.58  89.90 pr:    218.78, r:     437.56
UM TTTSOLUTION  7:  21 154(sub) 154(all), oC(38, 4)    5.61   12.48   12.50  89.38  90.73  90.14 pr:    437.56, r:     875.12
Peak table: 154(sub) 154(all)
Best cell:   149 indexed, Niggli cF( 1,12):     5.61     5.56     5.61    90.20    90.73    90.29 prim:     43.77, red:     175.08
UM TTTSOLUTION  1:  22 149(sub) 154(all), cF( 1,12)    5.61    5.56    5.61  90.20  90.73  90.29 pr:     43.77, r:     175.08
UM TTTSOLUTION  2:  23 144(sub) 154(all), cP( 3,10)    5.56    5.60    5.60  90.56  90.22  90.29 pr:    174.50, r:     174.50
UM TTTSOLUTION  3:  24 154(sub) 154(all), hP(12, 9)    3.94    3.94    9.72  90.18  89.31 119.74 pr:    130.95, r:     130.95
UM TTTSOLUTION  4:  25 144(sub) 154(all), hP(12, 9)    6.82    6.85    9.72  90.31  90.63 119.78 pr:    394.37, r:     394.37
UM TTTSOLUTION  5:  26 154(sub) 154(all), hR( 4, 8)   10.45   10.50    9.62  89.82  90.28 119.51 pr:    306.29, r:     918.87
UM TTTSOLUTION  6:  27 154(sub) 154(all), tI(18, 7)    8.79    8.88    5.61  89.39  89.58  89.90 pr:    218.78, r:     437.56
UM TTTSOLUTION  7:  28 154(sub) 154(all), oC(38, 4)    5.61   12.48   12.50  89.38  90.73  90.14 pr:    437.56, r:     875.12
Peak table: 154(sub) 154(all)
Best cell:   149 indexed, Niggli cF( 1,12):     5.61     5.56     5.61    90.20    90.73    90.29 prim:     43.77, red:     175.08
Make subset: 0.00000
Make T-vectors: 0.01181
Make unit cell: 0.08321
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
      -0.001392    0.006957   -0.005443   (  0.000002    0.000009    0.000001 )
       0.006819   -0.002510   -0.005140   (  0.000002    0.000008    0.000001 )
      -0.003393   -0.002264   -0.002125   (  0.000002    0.000009    0.000001 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.940(5)  3.942(5)  3.943(5)       
      60.30(13) 60.24(13) 60.87(13) 
      V = 43.76(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
      -0.001393    0.006957   -0.005443   (  0.000009    0.000010    0.000002 )
       0.006821   -0.002512   -0.005139   (  0.000007    0.000007    0.000001 )
      -0.003392   -0.002265   -0.002125   (  0.000008    0.000008    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.940(5)  3.942(5)  3.943(5)       
      60.30(13) 60.24(13) 60.87(13) 
      V = 43.76(8) 
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
      -0.001393    0.006957   -0.005443   (  0.000009    0.000010    0.000002 )
       0.006821   -0.002512   -0.005139   (  0.000007    0.000007    0.000001 )
      -0.003392   -0.002265   -0.002125   (  0.000008    0.000008    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.940(5)  3.942(5)  3.943(5)       
      60.30(13) 60.24(13) 60.87(13) 
      V = 43.76(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
   UB - matrix:
      -0.001393    0.006957   -0.005443   (  0.000009    0.000010    0.000002 )
       0.006821   -0.002512   -0.005139   (  0.000007    0.000007    0.000001 )
      -0.003392   -0.002265   -0.002125   (  0.000008    0.000008    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.940(5)  3.942(5)  3.943(5)       
      60.30(13) 60.24(13) 60.87(13) 
      V = 43.76(8) 
UM DELTATTT INFO: Different cell selected after lattice reduction - mI(10) instead of cF(1)!
   No constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 154 obs out of 154 (total:154,skipped:0) (100.00%)
    unit cell:
       3.943(2)  3.992(4)  5.559(4)       
      90.06(7)  90.36(6)  89.96(6)  
      V = 87.51(12) 
    unit cell:
       3.9508(18)  3.97(3)  5.5742(18)       
      90.0        90.25(4) 90.0        
      V = 87.5(6) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.943(2)  3.992(4)  5.559(4)       
      90.06(7)  90.36(6)  89.96(6)  
      V = 87.51(12) 
    unit cell:
       3.9508(18)  3.97(3)  5.5742(18)       
      90.0        90.25(4) 90.0        
      V = 87.5(6) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.943(2)  3.992(4)  5.559(4)       
      90.06(7)  90.36(6)  89.96(6)  
      V = 87.51(12) 
    unit cell:
       3.9508(18)  3.97(3)  5.5742(18)       
      90.0        90.25(4) 90.0        
      V = 87.5(6) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002661   -0.004175    0.002782   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004667    0.002154   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.943(2)  3.992(4)  5.559(4)       
      90.06(7)  90.36(6)  89.96(6)  
      V = 87.51(12) 
    unit cell:
       3.9508(18)  3.97(3)  5.5742(18)       
      90.0        90.25(4) 90.0        
      V = 87.5(6) 
AUTO INFO: Searching xy origin...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.7%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=390.263 y=197.068 (20.7% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=389.036 y=189.792 (21.4% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.4%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 17.9%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 20.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.1%; starting indexation 10.7%
FINDCENTERHKLSHIFT INFO: final x, y: 389.04, 189.79

L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002662   -0.004176    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002983    0.004666    0.002156   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000061    0.000122   -0.000031   ( 2970.498997   3713.123747   1075.152832 )
       0.000122    0.000244   -0.000061   ( 3713.123747   8911.496992   1888.387085 )
      -0.000031   -0.000061    0.000031   ( 1075.152832   1888.387085   777.471603 )
   Constraint
   UB - matrix:
      -0.002662   -0.004176    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002983    0.004666    0.002156   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.943(2)  3.992(4)  5.559(4)       
      90.08(7)  90.35(6)  89.98(6)  
      V = 87.51(12) 
    unit cell:
       3.9507(18)  3.97(3)  5.5740(18)       
      90.0        90.25(4) 90.0        
      V = 87.5(6) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002662   -0.004176    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002983    0.004666    0.002156   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000061    0.000122   -0.000031   ( 2970.498997   3713.123747   1075.152832 )
       0.000122    0.000244   -0.000061   ( 3713.123747   8911.496992   1888.387085 )
      -0.000031   -0.000061    0.000031   ( 1075.152832   1888.387085   777.471603 )
   Constraint
   UB - matrix:
      -0.002662   -0.004176    0.002781   (  0.000002    0.000009    0.000001 )
      -0.002983    0.004666    0.002156   (  0.000002    0.000007    0.000001 )
      -0.004954   -0.000563   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.943(2)  3.992(4)  5.559(4)       
      90.08(7)  90.35(6)  89.98(6)  
      V = 87.51(12) 
    unit cell:
       3.9507(18)  3.97(3)  5.5740(18)       
      90.0        90.25(4) 90.0        
      V = 87.5(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:37 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:37 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: 589 peaks in the peak location table
589 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 11:36:37 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
144 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 1726738597!
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:   1 139(sub) 144(all), cF( 1,12)    5.60    5.56    5.60  90.22  90.55  90.29 pr:     43.60, r:     174.41
UM TTTSOLUTION  2:   2 133(sub) 144(all), hP(12, 9)    3.94    3.94    9.71  90.18  89.35 119.73 pr:    130.79, r:     130.79
UM TTTSOLUTION  3:   3 137(sub) 144(all), tI(18, 7)    8.89    8.83    5.56  89.67  89.87  90.44 pr:    218.09, r:     436.18
UM TTTSOLUTION  4:   4 144(sub) 144(all), oP(32, 3)    3.94    5.56    7.96  90.05  90.01  90.36 pr:    174.44, r:     174.44
UM TTTSOLUTION  5:   5 144(sub) 144(all), mC(14, 2)    6.85   11.82    6.87  90.73 109.56  89.76 pr:    261.66, r:     523.32
UM TTTSOLUTION  6:   6 130(sub) 144(all), aP(31, 0)    6.84    6.88    8.83  82.34  74.50  79.87 pr:    392.68, r:     392.68
UM TTTSOLUTION  7:   7 144(sub) 142(all), hR( 4, 8)   10.45   10.52    9.62  90.05  89.76 119.97 pr:    305.27, r:     915.82
Peak table: 144(sub) 144(all)
Best cell:   139 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.22    90.55    90.29 prim:     43.60, red:     174.41
UM TTTSOLUTION  1:   8 139(sub) 144(all), cF( 1,12)    5.60    5.56    5.60  90.22  90.55  90.29 pr:     43.60, r:     174.41
UM TTTSOLUTION  2:   9 133(sub) 144(all), hP(12, 9)    3.94    3.94    9.71  90.18  89.35 119.73 pr:    130.79, r:     130.79
UM TTTSOLUTION  3:  10 137(sub) 144(all), tI(18, 7)    8.89    8.83    5.56  89.67  89.87  90.44 pr:    218.09, r:     436.18
UM TTTSOLUTION  4:  11 137(sub) 144(all), oC(23, 4)    7.96   11.12    3.94  90.37  90.00  89.97 pr:    174.40, r:     348.79
UM TTTSOLUTION  5:  12 144(sub) 144(all), mC(14, 2)    6.85   11.82    6.87  90.73 109.56  89.76 pr:    261.66, r:     523.32
UM TTTSOLUTION  6:  13 130(sub) 144(all), aP(31, 0)    6.84    6.88    8.83  82.34  74.50  79.87 pr:    392.68, r:     392.68
UM TTTSOLUTION  7:  14 144(sub) 144(all), aP(31, 0)    6.84    7.91    8.83  77.16  74.51  73.67 pr:    436.10, r:     436.10
Peak table: 144(sub) 144(all)
Best cell:   139 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.22    90.55    90.29 prim:     43.60, red:     174.41
UM TTTSOLUTION  1:  15 139(sub) 144(all), cF( 1,12)    5.60    5.56    5.60  90.22  90.55  90.29 pr:     43.60, r:     174.41
UM TTTSOLUTION  2:  16 133(sub) 144(all), hP(12, 9)    3.94    3.94    9.71  90.18  89.35 119.73 pr:    130.79, r:     130.79
UM TTTSOLUTION  3:  17 137(sub) 144(all), tI(18, 7)    8.89    8.83    5.56  89.67  89.87  90.44 pr:    218.09, r:     436.18
UM TTTSOLUTION  4:  18 137(sub) 144(all), oC(23, 4)    7.96   11.12    3.94  90.37  90.00  89.97 pr:    174.40, r:     348.79
UM TTTSOLUTION  5:  19 144(sub) 144(all), mC(14, 2)    6.85   11.82    6.87  90.73 109.56  89.76 pr:    261.66, r:     523.32
UM TTTSOLUTION  6:  20 130(sub) 144(all), aP(31, 0)    6.84    6.88    8.83  82.34  74.50  79.87 pr:    392.68, r:     392.68
UM TTTSOLUTION  7:  21 144(sub) 144(all), aP(31, 0)    6.84    7.91    8.83  77.16  74.51  73.67 pr:    436.10, r:     436.10
Peak table: 144(sub) 144(all)
Best cell:   139 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.22    90.55    90.29 prim:     43.60, red:     174.41
UM TTTSOLUTION  1:  22 139(sub) 144(all), cF( 1,12)    5.60    5.56    5.60  90.22  90.55  90.29 pr:     43.60, r:     174.41
UM TTTSOLUTION  2:  23 133(sub) 144(all), hP(12, 9)    3.94    3.94    9.71  90.18  89.35 119.73 pr:    130.79, r:     130.79
UM TTTSOLUTION  3:  24 144(sub) 144(all), tI(15, 7)    5.56    5.60   11.20  89.44  89.71  90.22 pr:    174.44, r:     348.88
UM TTTSOLUTION  4:  25 137(sub) 144(all), tI(18, 7)    8.89    8.83    5.56  89.67  89.87  90.44 pr:    218.09, r:     436.18
UM TTTSOLUTION  5:  26 144(sub) 144(all), mC(14, 2)    6.85   11.82    6.87  90.73 109.56  89.76 pr:    261.66, r:     523.32
UM TTTSOLUTION  6:  27 144(sub) 144(all), aP(31, 0)    6.84    7.91    8.83  77.16  74.51  73.67 pr:    436.10, r:     436.10
UM TTTSOLUTION  7:  28 144(sub) 142(all), mC(39, 2)   12.48    5.60    8.84  90.60  98.62  89.95 pr:    305.27, r:     610.55
Peak table: 144(sub) 144(all)
Best cell:   139 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.22    90.55    90.29 prim:     43.60, red:     174.41
Make subset: 0.00001
Make T-vectors: 0.02357
Make unit cell: 0.09696
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
      -0.001413    0.006973   -0.005444   (  0.000002    0.000009    0.000001 )
       0.006833   -0.002523   -0.005140   (  0.000002    0.000007    0.000001 )
      -0.003394   -0.002264   -0.002126   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(5)  3.939(5)  3.941(5)       
      60.27(14) 60.26(14) 60.72(14) 
      V = 43.61(8) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
      -0.001412    0.006972   -0.005444   (  0.000009    0.000009    0.000002 )
       0.006832   -0.002523   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003394   -0.002265   -0.002125   (  0.000008    0.000009    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(5)  3.939(5)  3.941(5)       
      60.27(14) 60.26(14) 60.72(14) 
      V = 43.61(8) 
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
      -0.001412    0.006972   -0.005444   (  0.000009    0.000009    0.000002 )
       0.006832   -0.002523   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003394   -0.002265   -0.002125   (  0.000008    0.000009    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(5)  3.939(5)  3.941(5)       
      60.27(14) 60.26(14) 60.72(14) 
      V = 43.61(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
   UB - matrix:
      -0.001412    0.006972   -0.005444   (  0.000009    0.000009    0.000002 )
       0.006832   -0.002523   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003394   -0.002265   -0.002125   (  0.000008    0.000009    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.936(5)  3.939(5)  3.941(5)       
      60.27(14) 60.26(14) 60.72(14) 
      V = 43.61(8) 
UM DELTATTT INFO: Different cell selected after lattice reduction - mI(10) instead of cF(1)!
   No constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 144 obs out of 144 (total:144,skipped:0) (100.00%)
    unit cell:
       3.941(3)  3.980(4)  5.560(4)       
      90.05(7)  90.36(6)  90.01(7)  
      V = 87.22(12) 
    unit cell:
       3.9519(19)  3.96(3)  5.5766(19)       
      90.0        90.25(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.941(3)  3.980(4)  5.560(4)       
      90.05(7)  90.36(6)  90.01(7)  
      V = 87.22(12) 
    unit cell:
       3.9519(19)  3.96(3)  5.5766(19)       
      90.0        90.25(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.941(3)  3.980(4)  5.560(4)       
      90.05(7)  90.36(6)  90.01(7)  
      V = 87.22(12) 
    unit cell:
       3.9519(19)  3.96(3)  5.5766(19)       
      90.0        90.25(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002664   -0.004192    0.002780   (  0.000002    0.000009    0.000001 )
      -0.002985    0.004678    0.002155   (  0.000002    0.000008    0.000001 )
      -0.004955   -0.000565   -0.002829   (  0.000002    0.000008    0.000001 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.941(3)  3.980(4)  5.560(4)       
      90.05(7)  90.36(6)  90.01(7)  
      V = 87.22(12) 
    unit cell:
       3.9519(19)  3.96(3)  5.5766(19)       
      90.0        90.25(5) 90.0        
      V = 87.2(8) 
AUTO INFO: Searching xy origin...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.7%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
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L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=390.302 y=197.107 (21.4% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
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FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.4%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
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L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=386.115 y=189.398 (20.7% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=387.029 y=196.587 (21.4% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
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FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.4%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
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FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 19.3%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
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L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=385.872 y=189.478 (22.1% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=388.847 y=189.934 (22.9% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.1%; starting indexation 10.7%
FINDCENTERHKLSHIFT INFO: final x, y: 388.85, 189.93

L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002663   -0.004191    0.002781   (  0.000183    0.000361    0.000112 )
      -0.002986    0.004678    0.002153   (  0.000187    0.000368    0.000115 )
      -0.004955   -0.000565   -0.002829   (  0.001226    0.002421    0.000753 )
   M - matrix:
       0.000061    0.000122   -0.000031   ( 2970.387706   3712.984632   1074.983349 )
       0.000122    0.000244   -0.000061   ( 3712.984632   8911.163118   1888.150826 )
      -0.000031   -0.000061    0.000031   ( 1074.983349   1888.150826   777.263793 )
   Constraint
   UB - matrix:
      -0.002663   -0.004191    0.002781   (  0.000183    0.000361    0.000112 )
      -0.002986    0.004678    0.002153   (  0.000187    0.000368    0.000115 )
      -0.004955   -0.000565   -0.002829   (  0.001226    0.002421    0.000753 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.9(7)  4.0(2)  5.6(9)       
      90(11)  90(14)  90(14)  
      V = 87(17) 
    unit cell:
       3.9520(19)  3.96(3)  5.5768(19)       
      90.0        90.25(5) 90.0        
      V = 87.2(8) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.002663   -0.004191    0.002781   (  0.000183    0.000361    0.000112 )
      -0.002986    0.004678    0.002153   (  0.000187    0.000368    0.000115 )
      -0.004955   -0.000565   -0.002829   (  0.001226    0.002421    0.000753 )
   M - matrix:
       0.000061    0.000122   -0.000031   ( 2970.387706   3712.984632   1074.983349 )
       0.000122    0.000244   -0.000061   ( 3712.984632   8911.163118   1888.150826 )
      -0.000031   -0.000061    0.000031   ( 1074.983349   1888.150826   777.263793 )
   Constraint
   UB - matrix:
      -0.002663   -0.004191    0.002781   (  0.000183    0.000361    0.000112 )
      -0.002986    0.004678    0.002153   (  0.000187    0.000368    0.000115 )
      -0.004955   -0.000565   -0.002829   (  0.001226    0.002421    0.000753 )
   M - matrix:
       0.000041    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000040    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 15 obs out of 140 (total:140,skipped:0) (10.71%)
    unit cell:
       3.9(7)  4.0(2)  5.6(9)       
      90(11)  90(14)  90(14)  
      V = 87(17) 
    unit cell:
       3.9520(19)  3.96(3)  5.5768(19)       
      90.0        90.25(5) 90.0        
      V = 87.2(8) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:38 2024)
*******************************************************************************************************

Bravais lattice type: I

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:38 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: 607 peaks in the peak location table
607 peak locations are merged to 145 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 145 unindexed peaks to the CrysAlis peak table (145 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:38 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
146 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 1726738598!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 137(sub) 146(all), cF( 1,12)    5.60    5.56    5.60  90.21  90.61  90.29 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:   2 140(sub) 146(all), hP(12, 9)    3.94    3.94    9.72  90.17  89.31 119.73 pr:    130.95, r:     130.95
UM TTTSOLUTION  3:   3 146(sub) 146(all), tI(18, 7)    8.79    8.87    5.60  89.51  89.53  89.90 pr:    218.26, r:     436.52
UM TTTSOLUTION  4:   4 133(sub) 146(all), oP(32, 3)    3.94    5.56   11.95  90.05  90.04  90.36 pr:    261.75, r:     261.75
UM TTTSOLUTION  5:   5 143(sub) 146(all), mP(35, 1)    9.72    3.94   11.81  90.35 105.22  89.82 pr:    436.56, r:     436.56
UM TTTSOLUTION  6:   6 145(sub) 146(all), aP(31, 0)    6.82    6.84    8.88  75.02  83.04  80.14 pr:    392.53, r:     392.53
UM TTTSOLUTION  7:   7 137(sub) 146(all), aP(31, 0)    7.91    8.78    8.86  72.32  77.44  63.65 pr:    523.46, r:     523.46
Peak table: 146(sub) 146(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.21    90.61    90.29 prim:     43.65, red:     174.60
UM TTTSOLUTION  1:   8 137(sub) 146(all), cF( 1,12)    5.60    5.56    5.60  90.21  90.61  90.29 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:   9 140(sub) 146(all), hP(12, 9)    3.94    3.94    9.72  90.17  89.31 119.73 pr:    130.95, r:     130.95
UM TTTSOLUTION  3:  10 146(sub) 146(all), tI(18, 7)    8.79    8.87    5.60  89.51  89.53  89.90 pr:    218.26, r:     436.52
UM TTTSOLUTION  4:  11 134(sub) 146(all), oP(32, 3)    3.94    5.56    7.96  90.05  90.04  90.36 pr:    174.50, r:     174.50
UM TTTSOLUTION  5:  12 133(sub) 146(all), oP(32, 3)    3.94    5.56   11.95  90.05  90.04  90.36 pr:    261.75, r:     261.75
UM TTTSOLUTION  6:  13 145(sub) 146(all), aP(31, 0)    6.82    6.84    8.88  75.02  83.04  80.14 pr:    392.53, r:     392.53
UM TTTSOLUTION  7:  14 137(sub) 146(all), aP(31, 0)    7.91    8.78    8.86  72.32  77.44  63.65 pr:    523.46, r:     523.46
Peak table: 146(sub) 146(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.21    90.61    90.29 prim:     43.65, red:     174.60
UM TTTSOLUTION  1:  15 137(sub) 146(all), cF( 1,12)    5.60    5.56    5.60  90.21  90.61  90.29 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:  16 140(sub) 146(all), hP(12, 9)    3.94    3.94    9.72  90.17  89.31 119.73 pr:    130.95, r:     130.95
UM TTTSOLUTION  3:  17 142(sub) 146(all), tI(15, 7)    5.56    5.60   11.20  89.41  89.72  90.23 pr:    174.55, r:     349.10
UM TTTSOLUTION  4:  18 146(sub) 146(all), tI(18, 7)    8.79    8.87    5.60  89.51  89.53  89.90 pr:    218.26, r:     436.52
UM TTTSOLUTION  5:  19 133(sub) 146(all), oP(32, 3)    3.94    5.56   11.95  90.05  90.04  90.36 pr:    261.75, r:     261.75
UM TTTSOLUTION  6:  20 146(sub) 146(all), mC(39, 2)   12.48    5.61    8.84  90.65  98.63  89.92 pr:    305.56, r:     611.12
UM TTTSOLUTION  7:  21 145(sub) 146(all), aP(31, 0)    6.82    6.84    8.88  75.02  83.04  80.14 pr:    392.53, r:     392.53
Peak table: 146(sub) 146(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.21    90.61    90.29 prim:     43.65, red:     174.60
UM TTTSOLUTION  1:  22 137(sub) 146(all), cF( 1,12)    5.60    5.56    5.60  90.21  90.61  90.29 pr:     43.65, r:     174.60
UM TTTSOLUTION  2:  23 140(sub) 146(all), hP(12, 9)    3.94    3.94    9.72  90.17  89.31 119.73 pr:    130.95, r:     130.95
UM TTTSOLUTION  3:  24 142(sub) 146(all), tI(15, 7)    5.56    5.60   11.20  89.41  89.72  90.23 pr:    174.55, r:     349.10
UM TTTSOLUTION  4:  25 146(sub) 146(all), tI(18, 7)    8.79    8.87    5.60  89.51  89.53  89.90 pr:    218.26, r:     436.52
UM TTTSOLUTION  5:  26 133(sub) 146(all), oP(32, 3)    3.94    5.56   11.95  90.05  90.04  90.36 pr:    261.75, r:     261.75
UM TTTSOLUTION  6:  27 146(sub) 146(all), mC(39, 2)   12.48    5.61    8.84  90.65  98.63  89.92 pr:    305.56, r:     611.12
UM TTTSOLUTION  7:  28 145(sub) 146(all), aP(31, 0)    6.82    6.84    8.88  75.02  83.04  80.14 pr:    392.53, r:     392.53
Peak table: 146(sub) 146(all)
Best cell:   137 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.21    90.61    90.29 prim:     43.65, red:     174.60
Make subset: 0.00000
Make T-vectors: 0.01187
Make unit cell: 0.08071
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
   UB - matrix:
      -0.001407    0.006967   -0.005445   (  0.000183    0.000361    0.000112 )
       0.006829   -0.002520   -0.005139   (  0.000187    0.000368    0.000115 )
      -0.003393   -0.002266   -0.002125   (  0.001226    0.002421    0.000753 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(5)  3.940(5)  3.942(5)       
      60.26(13) 60.27(14) 60.76(14) 
      V = 43.65(8) 
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
   UB - matrix:
      -0.001409    0.006969   -0.005445   (  0.000009    0.000009    0.000002 )
       0.006827   -0.002517   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003395   -0.002264   -0.002125   (  0.000008    0.000008    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(5)  3.940(5)  3.942(5)       
      60.26(13) 60.27(14) 60.76(14) 
      V = 43.65(8) 
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
   UB - matrix:
      -0.001409    0.006969   -0.005445   (  0.000009    0.000009    0.000002 )
       0.006827   -0.002517   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003395   -0.002264   -0.002125   (  0.000008    0.000008    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(5)  3.940(5)  3.942(5)       
      60.26(13) 60.27(14) 60.76(14) 
      V = 43.65(8) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
   UB - matrix:
      -0.001409    0.006969   -0.005445   (  0.000009    0.000009    0.000002 )
       0.006827   -0.002517   -0.005139   (  0.000008    0.000008    0.000002 )
      -0.003395   -0.002264   -0.002125   (  0.000008    0.000008    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.937(5)  3.940(5)  3.942(5)       
      60.26(13) 60.27(14) 60.76(14) 
      V = 43.65(8) 
   No constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 146 obs out of 146 (total:146,skipped:0) (100.00%)
    unit cell:
       5.602(4)  5.560(4)  5.606(4)       
      90.22(6)  90.61(6)  90.29(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(8)  5.5893(8)  5.5893(8)       
      90.0       90.0       90.0       
      V = 174.61(4) 
   No constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 145 (total:145,skipped:0) (13.79%)
    unit cell:
       5.602(4)  5.560(4)  5.606(4)       
      90.22(6)  90.61(6)  90.29(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(8)  5.5893(8)  5.5893(8)       
      90.0       90.0       90.0       
      V = 174.61(4) 
   No constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 145 (total:145,skipped:0) (13.79%)
    unit cell:
       5.602(4)  5.560(4)  5.606(4)       
      90.22(6)  90.61(6)  90.29(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(8)  5.5893(8)  5.5893(8)       
      90.0       90.0       90.0       
      V = 174.61(4) 
   No constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003427    0.002780    0.000762   (  0.000004    0.000001    0.000005 )
       0.000844    0.002155   -0.003828   (  0.000004    0.000001    0.000004 )
      -0.002760   -0.002829   -0.002195   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 145 (total:145,skipped:0) (13.79%)
    unit cell:
       5.602(4)  5.560(4)  5.606(4)       
      90.22(6)  90.61(6)  90.29(6)  
      V = 174.6(2) 
    unit cell:
       5.5893(8)  5.5893(8)  5.5893(8)       
      90.0       90.0       90.0       
      V = 174.61(4) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.0%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 18.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
 New detector origin: x=388.283 y=193.429 (20.0% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 20.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
 New detector origin: x=386.849 y=196.818 (22.1% indexed)
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 22.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
 New detector origin: x=388.812 y=189.957 (19.3% indexed)
FINDCENTERHKLSHIFT INFO: indexation on full set 15.9%; starting indexation 11.0%
FINDCENTERHKLSHIFT INFO: final x, y: 388.81, 189.96

   No constraint
   UB - matrix:
      -0.003838    0.004522    0.001891   (  0.000027    0.000127    0.000088 )
       0.001251    0.000498   -0.004906   (  0.000027    0.000126    0.000087 )
      -0.002733   -0.003095   -0.002425   (  0.000021    0.000097    0.000067 )
   M - matrix:
       0.000024   -0.000008   -0.000007   (  0.000000    0.000001    0.000000 )
      -0.000008    0.000030    0.000014   (  0.000001    0.000001    0.000001 )
      -0.000007    0.000014    0.000034   (  0.000000    0.000001    0.000001 )
   Constraint
   UB - matrix:
      -0.003838    0.004522    0.001891   (  0.000027    0.000127    0.000088 )
       0.001251    0.000498   -0.004906   (  0.000027    0.000126    0.000087 )
      -0.002733   -0.003095   -0.002425   (  0.000021    0.000097    0.000067 )
   M - matrix:
       0.000021    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 145 (total:145,skipped:0) (12.41%)
    unit cell:
        5.46(8)  5.19(9)  4.83(10)       
      112(2)    83(1)    76(1)     
      V = 119(4) 
    unit cell:
       4.9233(6)  4.9233(6)  4.9233(6)       
      90.0       90.0       90.0       
      V = 119.34(3) 
   No constraint
   UB - matrix:
      -0.003838    0.004522    0.001891   (  0.000027    0.000127    0.000088 )
       0.001251    0.000498   -0.004906   (  0.000027    0.000126    0.000087 )
      -0.002733   -0.003095   -0.002425   (  0.000021    0.000097    0.000067 )
   M - matrix:
       0.000024   -0.000008   -0.000007   (  0.000000    0.000001    0.000000 )
      -0.000008    0.000030    0.000014   (  0.000001    0.000001    0.000001 )
      -0.000007    0.000014    0.000034   (  0.000000    0.000001    0.000001 )
   Constraint
   UB - matrix:
      -0.003838    0.004522    0.001891   (  0.000027    0.000127    0.000088 )
       0.001251    0.000498   -0.004906   (  0.000027    0.000126    0.000087 )
      -0.002733   -0.003095   -0.002425   (  0.000021    0.000097    0.000067 )
   M - matrix:
       0.000021    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000021    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000021   (  0.000000    0.000000    0.000000 )
UB fit with 18 obs out of 145 (total:145,skipped:0) (12.41%)
    unit cell:
        5.46(8)  5.19(9)  4.83(10)       
      112(2)    83(1)    76(1)     
      V = 119(4) 
    unit cell:
       4.9233(6)  4.9233(6)  4.9233(6)       
      90.0       90.0       90.0       
      V = 119.34(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:39 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:39 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: 620 peaks in the peak location table
620 peak locations are merged to 149 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 149 unindexed peaks to the CrysAlis peak table (149 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:39 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
156 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 1726738599!
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:   1 150(sub) 156(all), cF( 1,12)    5.62    5.56    5.60  90.16  90.71  90.35 pr:     43.72, r:     174.90
UM TTTSOLUTION  2:   2 155(sub) 156(all), hR( 4, 8)   10.44   10.42    9.74  90.73  89.96 119.88 pr:    306.09, r:     918.28
UM TTTSOLUTION  3:   3 156(sub) 156(all), tI(15, 7)    5.56    5.60   11.23  89.29  89.65  90.14 pr:    174.92, r:     349.85
UM TTTSOLUTION  4:   4 156(sub) 156(all), tI(18, 7)    8.89    8.84    5.56  89.62  89.97  90.64 pr:    218.65, r:     437.31
UM TTTSOLUTION  5:   5 156(sub) 156(all), oI(42, 4)    3.94    5.56   11.97  90.14  89.88  90.35 pr:    131.19, r:     262.38
UM TTTSOLUTION  6:   6 155(sub) 154(all), mI(39, 2)    7.93    5.60   12.43  89.55 108.03  89.60 pr:    262.36, r:     524.73
UM TTTSOLUTION  7:   7 146(sub) 150(all), hR( 9, 8)    3.94    3.94   19.43  89.92  90.81 119.63 pr:     87.48, r:     262.45
Peak table: 156(sub) 156(all)
Best cell:   150 indexed, Niggli cF( 1,12):     5.62     5.56     5.60    90.16    90.71    90.35 prim:     43.72, red:     174.90
UM TTTSOLUTION  1:   8 150(sub) 156(all), cF( 1,12)    5.62    5.56    5.60  90.16  90.71  90.35 pr:     43.72, r:     174.90
UM TTTSOLUTION  2:   9 155(sub) 156(all), hR( 4, 8)   10.44   10.42    9.74  90.73  89.96 119.88 pr:    306.09, r:     918.28
UM TTTSOLUTION  3:  10 156(sub) 156(all), tI(15, 7)    5.56    5.60   11.23  89.29  89.65  90.14 pr:    174.92, r:     349.85
UM TTTSOLUTION  4:  11 156(sub) 156(all), tI(18, 7)    8.89    8.84    5.56  89.62  89.97  90.64 pr:    218.65, r:     437.31
UM TTTSOLUTION  5:  12 156(sub) 156(all), oI(42, 4)    3.94    5.56   11.97  90.14  89.88  90.35 pr:    131.19, r:     262.38
UM TTTSOLUTION  6:  13 155(sub) 154(all), mI(39, 2)    7.93    5.60   12.43  89.55 108.03  89.60 pr:    262.36, r:     524.73
UM TTTSOLUTION  7:  14 146(sub) 150(all), hR( 9, 8)    3.94    3.94   19.43  89.92  90.81 119.63 pr:     87.48, r:     262.45
Peak table: 156(sub) 156(all)
Best cell:   150 indexed, Niggli cF( 1,12):     5.62     5.56     5.60    90.16    90.71    90.35 prim:     43.72, red:     174.90
UM TTTSOLUTION  1:  15 150(sub) 156(all), cF( 1,12)    5.62    5.56    5.60  90.16  90.71  90.35 pr:     43.72, r:     174.90
UM TTTSOLUTION  2:  16 155(sub) 156(all), hR( 4, 8)   10.44   10.42    9.74  90.73  89.96 119.88 pr:    306.09, r:     918.28
UM TTTSOLUTION  3:  17 156(sub) 156(all), tI(15, 7)    5.56    5.60   11.23  89.29  89.65  90.14 pr:    174.92, r:     349.85
UM TTTSOLUTION  4:  18 156(sub) 156(all), tI(18, 7)    8.89    8.84    5.56  89.62  89.97  90.64 pr:    218.65, r:     437.31
UM TTTSOLUTION  5:  19 155(sub) 154(all), mI(39, 2)    7.93    5.60   12.43  89.55 108.03  89.60 pr:    262.36, r:     524.73
UM TTTSOLUTION  6:  20 146(sub) 150(all), hR( 9, 8)    3.94    3.94   19.43  89.92  90.81 119.63 pr:     87.48, r:     262.45
UM TTTSOLUTION  7:  21 142(sub) 148(all), tI(15, 7)    3.94    3.95   16.83  89.79  89.32  89.57 pr:    130.99, r:     261.99
Peak table: 156(sub) 156(all)
Best cell:   150 indexed, Niggli cF( 1,12):     5.62     5.56     5.60    90.16    90.71    90.35 prim:     43.72, red:     174.90
UM TTTSOLUTION  1:  22 150(sub) 156(all), cF( 1,12)    5.62    5.56    5.60  90.16  90.71  90.35 pr:     43.72, r:     174.90
UM TTTSOLUTION  2:  23 155(sub) 156(all), hR( 4, 8)   10.44   10.42    9.74  90.73  89.96 119.88 pr:    306.09, r:     918.28
UM TTTSOLUTION  3:  24 156(sub) 156(all), tI(15, 7)    5.56    5.60   11.23  89.29  89.65  90.14 pr:    174.92, r:     349.85
UM TTTSOLUTION  4:  25 156(sub) 156(all), tI(18, 7)    8.89    8.84    5.56  89.62  89.97  90.64 pr:    218.65, r:     437.31
UM TTTSOLUTION  5:  26 155(sub) 154(all), mI(39, 2)    7.93    5.60   12.43  89.55 108.03  89.60 pr:    262.36, r:     524.73
UM TTTSOLUTION  6:  27 146(sub) 150(all), hR( 9, 8)    3.94    3.94   19.43  89.92  90.81 119.63 pr:     87.48, r:     262.45
UM TTTSOLUTION  7:  28 142(sub) 148(all), tI(15, 7)    3.94    3.95   16.83  89.79  89.32  89.57 pr:    130.99, r:     261.99
Peak table: 156(sub) 156(all)
Best cell:   150 indexed, Niggli cF( 1,12):     5.62     5.56     5.60    90.16    90.71    90.35 prim:     43.72, red:     174.90
Make subset: 0.00000
Make T-vectors: 0.02152
Make unit cell: 0.09962
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
      -0.001386    0.006949   -0.005445   (  0.000027    0.000127    0.000088 )
       0.006832   -0.002521   -0.005139   (  0.000027    0.000126    0.000087 )
      -0.003387   -0.002272   -0.002125   (  0.000021    0.000097    0.000067 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(5)  3.942(5)  3.942(4)       
      60.36(12) 60.19(12) 60.85(12) 
      V = 43.73(7) 
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
      -0.001386    0.006949   -0.005445   (  0.000008    0.000009    0.000002 )
       0.006832   -0.002522   -0.005139   (  0.000007    0.000007    0.000001 )
      -0.003388   -0.002270   -0.002125   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(5)  3.942(5)  3.942(4)       
      60.36(12) 60.19(12) 60.85(12) 
      V = 43.73(7) 
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
      -0.001386    0.006949   -0.005445   (  0.000008    0.000009    0.000002 )
       0.006832   -0.002522   -0.005139   (  0.000007    0.000007    0.000001 )
      -0.003388   -0.002270   -0.002125   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(5)  3.942(5)  3.942(4)       
      60.36(12) 60.19(12) 60.85(12) 
      V = 43.73(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
      -0.001386    0.006949   -0.005445   (  0.000008    0.000009    0.000002 )
       0.006832   -0.002522   -0.005139   (  0.000007    0.000007    0.000001 )
      -0.003388   -0.002270   -0.002125   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.939(5)  3.942(5)  3.942(4)       
      60.36(12) 60.19(12) 60.85(12) 
      V = 43.73(7) 
   No constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
       5.615(4)  5.560(4)  5.604(4)       
      90.14(6)  90.71(6)  90.35(6)  
      V = 174.9(2) 
    unit cell:
       5.5926(8)  5.5926(8)  5.5926(8)       
      90.0       90.0       90.0       
      V = 174.92(4) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 149 (total:149,skipped:0) (10.74%)
    unit cell:
       5.615(4)  5.560(4)  5.604(4)       
      90.14(6)  90.71(6)  90.35(6)  
      V = 174.9(2) 
    unit cell:
       5.5926(8)  5.5926(8)  5.5926(8)       
      90.0       90.0       90.0       
      V = 174.92(4) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 149 (total:149,skipped:0) (10.74%)
    unit cell:
       5.615(4)  5.560(4)  5.604(4)       
      90.14(6)  90.71(6)  90.35(6)  
      V = 174.9(2) 
    unit cell:
       5.5926(8)  5.5926(8)  5.5926(8)       
      90.0       90.0       90.0       
      V = 174.92(4) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000001    0.000005 )
       0.000847    0.002155   -0.003831   (  0.000003    0.000001    0.000004 )
      -0.002757   -0.002829   -0.002198   (  0.000004    0.000001    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 16 obs out of 149 (total:149,skipped:0) (10.74%)
    unit cell:
       5.615(4)  5.560(4)  5.604(4)       
      90.14(6)  90.71(6)  90.35(6)  
      V = 174.9(2) 
    unit cell:
       5.5926(8)  5.5926(8)  5.5926(8)       
      90.0       90.0       90.0       
      V = 174.92(4) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.7%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 20.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
 New detector origin: x=388.238 y=193.510 (21.5% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.5%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 20.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 14.8%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 10.7%; starting indexation 10.7%
FINDCENTERHKLSHIFT INFO: final x, y: 388.24, 193.51

   No constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000015    0.000010 )
       0.000847    0.002155   -0.003831   (  0.000005    0.000019    0.000013 )
      -0.002757   -0.002829   -0.002198   (  0.000003    0.000013    0.000009 )
   M - matrix:
       0.000065   -0.000153   -0.000191   ( 2582.138515   8101.442569   6008.367405 )
      -0.000153    0.001465    0.000427   ( 8101.442569   48997.262943   24941.110717 )
      -0.000191    0.000427    0.000626   ( 6008.367405   24941.110717   24709.216877 )
   Constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000015    0.000010 )
       0.000847    0.002155   -0.003831   (  0.000005    0.000019    0.000013 )
      -0.002757   -0.002829   -0.002198   (  0.000003    0.000013    0.000009 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 149 (total:149,skipped:0) (13.42%)
    unit cell:
       5.615(13)  5.560(14)  5.604(17)       
      90.1(2)    90.7(2)    90.35(19)  
      V = 174.9(8) 
    unit cell:
       5.593(3)  5.593(3)  5.593(3)       
      90.0      90.0      90.0      
      V = 174.92(15) 
   No constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000015    0.000010 )
       0.000847    0.002155   -0.003831   (  0.000005    0.000019    0.000013 )
      -0.002757   -0.002829   -0.002198   (  0.000003    0.000013    0.000009 )
   M - matrix:
       0.000065   -0.000153   -0.000191   ( 2582.138515   8101.442569   6008.367405 )
      -0.000153    0.001465    0.000427   ( 8101.442569   48997.262943   24941.110717 )
      -0.000191    0.000427    0.000626   ( 6008.367405   24941.110717   24709.216877 )
   Constraint
   UB - matrix:
      -0.003416    0.002781    0.000752   (  0.000004    0.000015    0.000010 )
       0.000847    0.002155   -0.003831   (  0.000005    0.000019    0.000013 )
      -0.002757   -0.002829   -0.002198   (  0.000003    0.000013    0.000009 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 149 (total:149,skipped:0) (13.42%)
    unit cell:
       5.615(13)  5.560(14)  5.604(17)       
      90.1(2)    90.7(2)    90.35(19)  
      V = 174.9(8) 
    unit cell:
       5.593(3)  5.593(3)  5.593(3)       
      90.0      90.0      90.0      
      V = 174.92(15) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:40 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:40 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: 642 peaks in the peak location table
642 peak locations are merged to 154 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 154 unindexed peaks to the CrysAlis peak table (154 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
158 peak differences on 94 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738600!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 144(sub) 158(all), cF( 1,12)    5.60    5.56    5.61  90.16  90.56  90.34 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:   2 156(sub) 158(all), tI(15, 7)    5.56    5.60   11.21  89.45  89.84  90.35 pr:    174.48, r:     348.95
UM TTTSOLUTION  3:   3 157(sub) 154(all), oC(36, 4)    5.56   16.82    5.60  90.54  90.35  90.16 pr:    261.72, r:     523.43
UM TTTSOLUTION  4:   4 151(sub) 152(all), hR( 9, 8)    3.94    3.94   19.40  89.69  90.79 119.78 pr:     87.27, r:     261.81
UM TTTSOLUTION  5:   5 157(sub) 150(all), tI(15, 7)    3.94    3.95   16.80  89.85  89.36  89.51 pr:    130.88, r:     261.76
UM TTTSOLUTION  6:   6 158(sub) 142(all), oI(42, 4)    3.94    5.56   19.90  90.13  90.11  90.36 pr:    218.13, r:     436.26
Peak table: 158(sub) 158(all)
Best cell:   144 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.16    90.56    90.34 prim:     43.64, red:     174.57
UM TTTSOLUTION  1:   7 144(sub) 158(all), cF( 1,12)    5.60    5.56    5.61  90.16  90.56  90.34 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:   8 156(sub) 158(all), tI(15, 7)    5.56    5.60   11.21  89.45  89.84  90.35 pr:    174.48, r:     348.95
UM TTTSOLUTION  3:   9 145(sub) 158(all), tI(18, 7)    8.80    8.85    5.59  89.39  89.83  90.43 pr:    217.98, r:     435.96
UM TTTSOLUTION  4:  10 157(sub) 154(all), oC(36, 4)    5.56   16.82    5.60  90.54  90.35  90.16 pr:    261.72, r:     523.43
UM TTTSOLUTION  5:  11 151(sub) 152(all), hR( 9, 8)    3.94    3.94   19.40  89.69  90.79 119.78 pr:     87.27, r:     261.81
UM TTTSOLUTION  6:  12 157(sub) 150(all), tI(15, 7)    3.94    3.95   16.80  89.85  89.36  89.51 pr:    130.88, r:     261.76
Peak table: 158(sub) 158(all)
Best cell:   144 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.16    90.56    90.34 prim:     43.64, red:     174.57
UM TTTSOLUTION  1:  13 144(sub) 158(all), cF( 1,12)    5.60    5.56    5.61  90.16  90.56  90.34 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:  14 151(sub) 158(all), hP(12, 9)    3.93    3.94    9.72  90.12  89.38 119.73 pr:    130.90, r:     130.90
UM TTTSOLUTION  3:  15 156(sub) 158(all), tI(15, 7)    5.56    5.60   11.21  89.45  89.84  90.35 pr:    174.48, r:     348.95
UM TTTSOLUTION  4:  16 145(sub) 158(all), tI(18, 7)    8.80    8.85    5.59  89.39  89.83  90.43 pr:    217.98, r:     435.96
UM TTTSOLUTION  5:  17 157(sub) 154(all), oC(36, 4)    5.56   16.82    5.60  90.54  90.35  90.16 pr:    261.72, r:     523.43
UM TTTSOLUTION  6:  18 151(sub) 152(all), hR( 9, 8)    3.94    3.94   19.40  89.69  90.79 119.78 pr:     87.27, r:     261.81
Peak table: 158(sub) 158(all)
Best cell:   144 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.16    90.56    90.34 prim:     43.64, red:     174.57
UM TTTSOLUTION  1:  19 144(sub) 158(all), cF( 1,12)    5.60    5.56    5.61  90.16  90.56  90.34 pr:     43.64, r:     174.57
UM TTTSOLUTION  2:  20 151(sub) 158(all), hP(12, 9)    3.93    3.94    9.72  90.12  89.38 119.73 pr:    130.90, r:     130.90
UM TTTSOLUTION  3:  21 156(sub) 158(all), tI(15, 7)    5.56    5.60   11.21  89.45  89.84  90.35 pr:    174.48, r:     348.95
UM TTTSOLUTION  4:  22 145(sub) 158(all), tI(18, 7)    8.80    8.85    5.59  89.39  89.83  90.43 pr:    217.98, r:     435.96
UM TTTSOLUTION  5:  23 157(sub) 154(all), oC(36, 4)    5.56   16.82    5.60  90.54  90.35  90.16 pr:    261.72, r:     523.43
UM TTTSOLUTION  6:  24 151(sub) 152(all), hR( 9, 8)    3.94    3.94   19.40  89.69  90.79 119.78 pr:     87.27, r:     261.81
Peak table: 158(sub) 158(all)
Best cell:   144 indexed, Niggli cF( 1,12):     5.60     5.56     5.61    90.16    90.56    90.34 prim:     43.64, red:     174.57
Make subset: 0.00000
Make T-vectors: 0.01621
Make unit cell: 0.06953
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.001407    0.006971   -0.005442   (  0.000004    0.000015    0.000010 )
       0.006828   -0.002520   -0.005140   (  0.000005    0.000019    0.000013 )
      -0.003412   -0.002247   -0.002123   (  0.000003    0.000013    0.000009 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.943(4)  3.943(4)       
      60.23(11) 60.27(12) 60.73(12) 
      V = 43.63(7) 
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.001408    0.006972   -0.005443   (  0.000007    0.000007    0.000002 )
       0.006830   -0.002521   -0.005140   (  0.000006    0.000007    0.000001 )
      -0.003412   -0.002247   -0.002124   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.943(4)  3.943(4)       
      60.23(11) 60.27(12) 60.73(12) 
      V = 43.63(7) 
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.001408    0.006972   -0.005443   (  0.000007    0.000007    0.000002 )
       0.006830   -0.002521   -0.005140   (  0.000006    0.000007    0.000001 )
      -0.003412   -0.002247   -0.002124   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.943(4)  3.943(4)       
      60.23(11) 60.27(12) 60.73(12) 
      V = 43.63(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
   UB - matrix:
      -0.001408    0.006972   -0.005443   (  0.000007    0.000007    0.000002 )
       0.006830   -0.002521   -0.005140   (  0.000006    0.000007    0.000001 )
      -0.003412   -0.002247   -0.002124   (  0.000007    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.943(4)  3.943(4)       
      60.23(11) 60.27(12) 60.73(12) 
      V = 43.63(7) 
   No constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 158 obs out of 158 (total:158,skipped:0) (100.00%)
    unit cell:
       5.559(4)  5.597(4)  5.608(4)       
      90.55(5)  90.16(5)  90.35(5)  
      V = 174.5(2) 
    unit cell:
       5.5882(8)  5.5882(8)  5.5882(8)       
      90.0       90.0       90.0       
      V = 174.50(4) 
   No constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000092   -0.000046    0.000046   ( 2989.185591   546.933683   1203.951752 )
      -0.000046    0.000036   -0.000023   ( 546.933683   200.028139   310.306564 )
       0.000046   -0.000023    0.000023   ( 1203.951752   310.306564   943.953344 )
   Constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 154 (total:154,skipped:0) (12.99%)
    unit cell:
       5.559(4)  5.597(4)  5.608(4)       
      90.55(5)  90.16(5)  90.35(5)  
      V = 174.5(2) 
    unit cell:
       5.588(3)  5.588(3)  5.588(3)       
      90.0      90.0      90.0      
      V = 174.50(18) 
   No constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000092   -0.000046    0.000046   ( 2989.185591   546.933683   1203.951752 )
      -0.000046    0.000036   -0.000023   ( 546.933683   200.028139   310.306564 )
       0.000046   -0.000023    0.000023   ( 1203.951752   310.306564   943.953344 )
   Constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 154 (total:154,skipped:0) (12.99%)
    unit cell:
       5.559(4)  5.597(4)  5.608(4)       
      90.55(5)  90.16(5)  90.35(5)  
      V = 174.5(2) 
    unit cell:
       5.588(3)  5.588(3)  5.588(3)       
      90.0      90.0      90.0      
      V = 174.50(18) 
   No constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000092   -0.000046    0.000046   ( 2989.185591   546.933683   1203.951752 )
      -0.000046    0.000036   -0.000023   ( 546.933683   200.028139   310.306564 )
       0.000046   -0.000023    0.000023   ( 1203.951752   310.306564   943.953344 )
   Constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000845    0.003830   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 154 (total:154,skipped:0) (12.99%)
    unit cell:
       5.559(4)  5.597(4)  5.608(4)       
      90.55(5)  90.16(5)  90.35(5)  
      V = 174.5(2) 
    unit cell:
       5.588(3)  5.588(3)  5.588(3)       
      90.0      90.0      90.0      
      V = 174.50(18) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.3%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 24.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 24.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 17.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 21.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.3%; starting indexation 12.3%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000845    0.003830   (  0.000000    0.000000    0.000000 )
       0.002829    0.002768    0.002185   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000021    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000019    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000845    0.003830   (  0.000000    0.000000    0.000000 )
       0.002829    0.002768    0.002185   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 154 (total:154,skipped:0) (12.34%)
    unit cell:
       5.5593    5.5975    5.6082         
      90.5525   90.1628   90.3474   
      V = 174.5042   
    unit cell:
       5.5882(11)  5.5882(11)  5.5882(11)       
      90.0        90.0        90.0        
      V = 174.50(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000845    0.003830   (  0.000000    0.000000    0.000000 )
       0.002829    0.002768    0.002185   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000021    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000019    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003426   -0.000765   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000845    0.003830   (  0.000000    0.000000    0.000000 )
       0.002829    0.002768    0.002185   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 154 (total:154,skipped:0) (12.34%)
    unit cell:
       5.5593    5.5975    5.6082         
      90.5525   90.1628   90.3474   
      V = 174.5042   
    unit cell:
       5.5882(11)  5.5882(11)  5.5882(11)       
      90.0        90.0        90.0        
      V = 174.50(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:40 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:40 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: 655 peaks in the peak location table
655 peak locations are merged to 156 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 156 unindexed peaks to the CrysAlis peak table (156 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:40 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
156 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 1726738600!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 152(sub) 156(all), cF( 1,12)    5.56    5.60    5.61  90.60  90.13  90.36 pr:     43.66, r:     174.63
UM TTTSOLUTION  2:   2 156(sub) 156(all), hP(12, 9)    3.93    3.94    9.73  90.14  89.36 119.75 pr:    130.93, r:     130.93
UM TTTSOLUTION  3:   3 144(sub) 156(all), tI(18, 7)    8.89    8.83    5.56  89.60  89.96  90.42 pr:    218.08, r:     436.15
UM TTTSOLUTION  4:   4 152(sub) 156(all), oP(32, 3)    3.94    5.60    7.91  89.83  89.50  89.32 pr:    174.63, r:     174.63
UM TTTSOLUTION  5:   5 156(sub) 156(all), mC(29, 2)    6.81   11.86    6.89  89.58 109.70  89.85 pr:    261.84, r:     523.67
UM TTTSOLUTION  6:   6 156(sub) 156(all), aP(31, 0)    6.81    6.84    8.89  75.13  82.90  80.09 pr:    392.75, r:     392.75
UM TTTSOLUTION  7:   7 144(sub) 156(all), aP(44, 0)    6.81    8.87    9.73 111.82  90.45 104.81 pr:    523.94, r:     523.94
Peak table: 156(sub) 156(all)
Best cell:   152 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.60    90.13    90.36 prim:     43.66, red:     174.63
UM TTTSOLUTION  1:   8 152(sub) 156(all), cF( 1,12)    5.56    5.60    5.61  90.60  90.13  90.36 pr:     43.66, r:     174.63
UM TTTSOLUTION  2:   9 156(sub) 156(all), hP(12, 9)    3.93    3.94    9.73  90.14  89.36 119.75 pr:    130.93, r:     130.93
UM TTTSOLUTION  3:  10 144(sub) 156(all), tI(18, 7)    8.89    8.83    5.56  89.60  89.96  90.42 pr:    218.08, r:     436.15
UM TTTSOLUTION  4:  11 152(sub) 156(all), oP(32, 3)    3.94    5.60    7.91  89.83  89.50  89.32 pr:    174.63, r:     174.63
UM TTTSOLUTION  5:  12 156(sub) 156(all), mC(29, 2)    6.81   11.86    6.89  89.58 109.70  89.85 pr:    261.84, r:     523.67
UM TTTSOLUTION  6:  13 156(sub) 156(all), aP(31, 0)    6.81    6.84    8.89  75.13  82.90  80.09 pr:    392.75, r:     392.75
UM TTTSOLUTION  7:  14 144(sub) 156(all), aP(44, 0)    6.81    8.87    9.73 111.82  90.45 104.81 pr:    523.94, r:     523.94
Peak table: 156(sub) 156(all)
Best cell:   152 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.60    90.13    90.36 prim:     43.66, red:     174.63
UM TTTSOLUTION  1:  15 152(sub) 156(all), cF( 1,12)    5.56    5.60    5.61  90.60  90.13  90.36 pr:     43.66, r:     174.63
UM TTTSOLUTION  2:  16 156(sub) 156(all), hP(12, 9)    3.93    3.94    9.73  90.14  89.36 119.75 pr:    130.93, r:     130.93
UM TTTSOLUTION  3:  17 144(sub) 156(all), tI(18, 7)    8.89    8.83    5.56  89.60  89.96  90.42 pr:    218.08, r:     436.15
UM TTTSOLUTION  4:  18 152(sub) 156(all), oP(32, 3)    3.94    5.60    7.91  89.83  89.50  89.32 pr:    174.63, r:     174.63
UM TTTSOLUTION  5:  19 156(sub) 156(all), mC(29, 2)    6.81   11.86    6.89  89.58 109.70  89.85 pr:    261.84, r:     523.67
UM TTTSOLUTION  6:  20 156(sub) 156(all), mC(14, 2)    8.81   10.41    6.88  90.09 104.54  89.57 pr:    305.57, r:     611.14
UM TTTSOLUTION  7:  21 156(sub) 156(all), aP(31, 0)    6.81    6.84    8.89  75.13  82.90  80.09 pr:    392.75, r:     392.75
Peak table: 156(sub) 156(all)
Best cell:   152 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.60    90.13    90.36 prim:     43.66, red:     174.63
UM TTTSOLUTION  1:  22 152(sub) 156(all), cF( 1,12)    5.56    5.60    5.61  90.60  90.13  90.36 pr:     43.66, r:     174.63
UM TTTSOLUTION  2:  23 156(sub) 156(all), hP(12, 9)    3.93    3.94    9.73  90.14  89.36 119.75 pr:    130.93, r:     130.93
UM TTTSOLUTION  3:  24 156(sub) 156(all), tI(15, 7)    5.56    5.61   11.20  89.42  89.64  90.14 pr:    174.58, r:     349.16
UM TTTSOLUTION  4:  25 144(sub) 156(all), tI(18, 7)    8.89    8.83    5.56  89.60  89.96  90.42 pr:    218.08, r:     436.15
UM TTTSOLUTION  5:  26 156(sub) 156(all), mC(29, 2)    6.81   11.86    6.89  89.58 109.70  89.85 pr:    261.84, r:     523.67
UM TTTSOLUTION  6:  27 156(sub) 156(all), mC(14, 2)    8.81   10.41    6.88  90.09 104.54  89.57 pr:    305.57, r:     611.14
UM TTTSOLUTION  7:  28 156(sub) 156(all), aP(31, 0)    6.81    6.84    8.89  75.13  82.90  80.09 pr:    392.75, r:     392.75
Peak table: 156(sub) 156(all)
Best cell:   152 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.60    90.13    90.36 prim:     43.66, red:     174.63
Make subset: 0.00001
Make T-vectors: 0.02443
Make unit cell: 0.09809
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.001402    0.005443   -0.006966   (  0.000000    0.000000    0.000000 )
      -0.006829    0.005141    0.002521   (  0.000000    0.000000    0.000000 )
       0.003411    0.002124    0.002247   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.25(11) 60.75(11) 60.25(11) 
      V = 43.64(7) 
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006966   (  0.000007    0.000002    0.000007 )
      -0.006831    0.005140    0.002522   (  0.000006    0.000001    0.000006 )
       0.003410    0.002124    0.002249   (  0.000007    0.000002    0.000007 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.25(11) 60.75(11) 60.25(11) 
      V = 43.64(7) 
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006966   (  0.000007    0.000002    0.000007 )
      -0.006831    0.005140    0.002522   (  0.000006    0.000001    0.000006 )
       0.003410    0.002124    0.002249   (  0.000007    0.000002    0.000007 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.25(11) 60.75(11) 60.25(11) 
      V = 43.64(7) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006966   (  0.000007    0.000002    0.000007 )
      -0.006831    0.005140    0.002522   (  0.000006    0.000001    0.000006 )
       0.003410    0.002124    0.002249   (  0.000007    0.000002    0.000007 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.25(11) 60.75(11) 60.25(11) 
      V = 43.64(7) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 156 obs out of 156 (total:156,skipped:0) (100.00%)
    unit cell:
       5.560(4)  5.600(4)  5.607(3)       
      90.58(5)  90.14(5)  90.36(5)  
      V = 174.58(19) 
    unit cell:
       5.5890(8)  5.5890(8)  5.5890(8)       
      90.0       90.0       90.0       
      V = 174.58(4) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 156 (total:156,skipped:0) (12.18%)
    unit cell:
       5.560(4)  5.600(4)  5.607(3)       
      90.58(5)  90.14(5)  90.36(5)  
      V = 174.58(19) 
    unit cell:
       5.5890(11)  5.5890(11)  5.5890(11)       
      90.0        90.0        90.0        
      V = 174.58(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 156 (total:156,skipped:0) (12.18%)
    unit cell:
       5.560(4)  5.600(4)  5.607(3)       
      90.58(5)  90.14(5)  90.36(5)  
      V = 174.58(19) 
    unit cell:
       5.5890(11)  5.5890(11)  5.5890(11)       
      90.0        90.0        90.0        
      V = 174.58(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000004    0.000004 )
      -0.002154   -0.000846    0.003831   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000004    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 156 (total:156,skipped:0) (12.18%)
    unit cell:
       5.560(4)  5.600(4)  5.607(3)       
      90.58(5)  90.14(5)  90.36(5)  
      V = 174.58(19) 
    unit cell:
       5.5890(11)  5.5890(11)  5.5890(11)       
      90.0        90.0        90.0        
      V = 174.58(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.2%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 25.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 25.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 23.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 20.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.2%; starting indexation 12.2%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003831   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000021    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000022   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003831   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 156 (total:156,skipped:0) (12.18%)
    unit cell:
       5.5596    5.6004    5.6075         
      90.5798   90.1374   90.3628   
      V = 174.5787   
    unit cell:
       5.5890(11)  5.5890(11)  5.5890(11)       
      90.0        90.0        90.0        
      V = 174.58(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003831   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000021    0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000001    0.000022   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003831   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 156 (total:156,skipped:0) (12.18%)
    unit cell:
       5.5596    5.6004    5.6075         
      90.5798   90.1374   90.3628   
      V = 174.5787   
    unit cell:
       5.5890(11)  5.5890(11)  5.5890(11)       
      90.0        90.0        90.0        
      V = 174.58(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:41 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:41 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: 673 peaks in the peak location table
673 peak locations are merged to 162 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 162 unindexed peaks to the CrysAlis peak table (162 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:41 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
160 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 1726738601!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 156(sub) 160(all), cF( 1,12)    5.60    5.56    5.60  90.17  90.56  90.33 pr:     43.62, r:     174.49
UM TTTSOLUTION  2:   2 160(sub) 160(all), tI(18, 7)    8.80    8.85    5.60  89.35  89.82  90.38 pr:    218.14, r:     436.29
UM TTTSOLUTION  3:   3 156(sub) 160(all), mC(37, 2)   13.15    3.95    6.81  90.14  99.47  89.51 pr:    174.57, r:     349.14
UM TTTSOLUTION  4:   4 160(sub) 160(all), mC(27, 2)   12.47    5.61   11.12  90.11 116.10  89.45 pr:    349.03, r:     698.06
UM TTTSOLUTION  5:   5 147(sub) 160(all), aP(31, 0)    6.79    6.85    8.88  82.86  75.38  80.38 pr:    392.52, r:     392.52
UM TTTSOLUTION  6:   6 160(sub) 160(all), aP(31, 0)    6.80    6.85   10.53  89.77  83.65  80.38 pr:    479.91, r:     479.91
UM TTTSOLUTION  7:   7 152(sub) 160(all), aP(44, 0)    6.84    8.88   10.39  94.38 108.96 105.06 pr:    567.10, r:     567.10
Peak table: 160(sub) 160(all)
Best cell:   156 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.17    90.56    90.33 prim:     43.62, red:     174.49
UM TTTSOLUTION  1:   8 156(sub) 160(all), cF( 1,12)    5.60    5.56    5.60  90.17  90.56  90.33 pr:     43.62, r:     174.49
UM TTTSOLUTION  2:   9 147(sub) 160(all), hP(12, 9)    3.95    3.96    9.62  90.13  89.67 119.57 pr:    130.90, r:     130.90
UM TTTSOLUTION  3:  10 160(sub) 160(all), tI(18, 7)    8.80    8.85    5.60  89.35  89.82  90.38 pr:    218.14, r:     436.29
UM TTTSOLUTION  4:  11 156(sub) 160(all), mC(37, 2)   13.15    3.95    6.81  90.14  99.47  89.51 pr:    174.57, r:     349.14
UM TTTSOLUTION  5:  12 145(sub) 160(all), mC(39, 2)   12.59    5.56    8.83  90.40  98.48  89.93 pr:    305.50, r:     611.00
UM TTTSOLUTION  6:  13 160(sub) 160(all), mC(27, 2)   12.47    5.61   11.12  90.11 116.10  89.45 pr:    349.03, r:     698.06
UM TTTSOLUTION  7:  14 144(sub) 160(all), aP(44, 0)    6.80    6.85    6.86  99.82 119.52  99.61 pr:    261.84, r:     261.84
Peak table: 160(sub) 160(all)
Best cell:   156 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.17    90.56    90.33 prim:     43.62, red:     174.49
UM TTTSOLUTION  1:  15 156(sub) 160(all), cF( 1,12)    5.60    5.56    5.60  90.17  90.56  90.33 pr:     43.62, r:     174.49
UM TTTSOLUTION  2:  16 147(sub) 160(all), hP(12, 9)    3.95    3.96    9.62  90.13  89.67 119.57 pr:    130.90, r:     130.90
UM TTTSOLUTION  3:  17 160(sub) 160(all), tI(18, 7)    8.80    8.85    5.60  89.35  89.82  90.38 pr:    218.14, r:     436.29
UM TTTSOLUTION  4:  18 156(sub) 160(all), mC(37, 2)   13.15    3.95    6.81  90.14  99.47  89.51 pr:    174.57, r:     349.14
UM TTTSOLUTION  5:  19 145(sub) 160(all), mC(39, 2)   12.59    5.56    8.83  90.40  98.48  89.93 pr:    305.50, r:     611.00
UM TTTSOLUTION  6:  20 160(sub) 160(all), mC(27, 2)   12.47    5.61   11.12  90.11 116.10  89.45 pr:    349.03, r:     698.06
UM TTTSOLUTION  7:  21 144(sub) 160(all), aP(44, 0)    6.80    6.85    6.86  99.82 119.52  99.61 pr:    261.84, r:     261.84
Peak table: 160(sub) 160(all)
Best cell:   156 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.17    90.56    90.33 prim:     43.62, red:     174.49
UM TTTSOLUTION  1:  22 156(sub) 160(all), cF( 1,12)    5.60    5.56    5.60  90.17  90.56  90.33 pr:     43.62, r:     174.49
UM TTTSOLUTION  2:  23 147(sub) 160(all), hP(12, 9)    3.95    3.96    9.62  90.13  89.67 119.57 pr:    130.90, r:     130.90
UM TTTSOLUTION  3:  24 160(sub) 160(all), tI(18, 7)    8.80    8.85    5.60  89.35  89.82  90.38 pr:    218.14, r:     436.29
UM TTTSOLUTION  4:  25 155(sub) 160(all), oP(32, 3)    3.94    5.56    7.96  90.19  90.08  90.36 pr:    174.50, r:     174.50
UM TTTSOLUTION  5:  26 145(sub) 160(all), mC(39, 2)   12.59    5.56    8.83  90.40  98.48  89.93 pr:    305.50, r:     611.00
UM TTTSOLUTION  6:  27 160(sub) 160(all), mC(27, 2)   12.47    5.61   11.12  90.11 116.10  89.45 pr:    349.03, r:     698.06
UM TTTSOLUTION  7:  28 144(sub) 160(all), aP(44, 0)    6.80    6.85    6.86  99.82 119.52  99.61 pr:    261.84, r:     261.84
Peak table: 160(sub) 160(all)
Best cell:   156 indexed, Niggli cF( 1,12):     5.60     5.56     5.60    90.17    90.56    90.33 prim:     43.62, red:     174.49
Make subset: 0.00000
Make T-vectors: 0.01651
Make unit cell: 0.08107
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
      -0.001405    0.006968   -0.005443   (  0.000000    0.000000    0.000000 )
       0.006834   -0.002526   -0.005140   (  0.000000    0.000000    0.000000 )
      -0.003402   -0.002256   -0.002125   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(4)  3.944(4)  3.943(4)       
      60.25(10) 60.24(10) 60.72(10) 
      V = 43.63(6) 
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
      -0.001403    0.006966   -0.005443   (  0.000006    0.000007    0.000002 )
       0.006834   -0.002526   -0.005140   (  0.000005    0.000006    0.000001 )
      -0.003413   -0.002245   -0.002124   (  0.000006    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(4)  3.944(4)  3.943(4)       
      60.25(10) 60.24(10) 60.72(10) 
      V = 43.63(6) 
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
      -0.001403    0.006966   -0.005443   (  0.000006    0.000007    0.000002 )
       0.006834   -0.002526   -0.005140   (  0.000005    0.000006    0.000001 )
      -0.003413   -0.002245   -0.002124   (  0.000006    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(4)  3.944(4)  3.943(4)       
      60.25(10) 60.24(10) 60.72(10) 
      V = 43.63(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
   UB - matrix:
      -0.001403    0.006966   -0.005443   (  0.000006    0.000007    0.000002 )
       0.006834   -0.002526   -0.005140   (  0.000005    0.000006    0.000001 )
      -0.003413   -0.002245   -0.002124   (  0.000006    0.000007    0.000002 )
   M - matrix:
       0.000060   -0.000019   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.932(4)  3.944(4)  3.943(4)       
      60.25(10) 60.24(10) 60.72(10) 
      V = 43.63(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 160 obs out of 160 (total:160,skipped:0) (100.00%)
    unit cell:
       5.560(3)  5.599(3)  5.607(3)       
      90.55(5)  90.11(5)  90.38(5)  
      V = 174.51(18) 
    unit cell:
       5.5883(8)  5.5883(8)  5.5883(8)       
      90.0       90.0       90.0       
      V = 174.51(4) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 162 (total:162,skipped:0) (11.73%)
    unit cell:
       5.560(3)  5.599(3)  5.607(3)       
      90.55(5)  90.11(5)  90.38(5)  
      V = 174.51(18) 
    unit cell:
       5.5883(11)  5.5883(11)  5.5883(11)       
      90.0        90.0        90.0        
      V = 174.51(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 162 (total:162,skipped:0) (11.73%)
    unit cell:
       5.560(3)  5.599(3)  5.607(3)       
      90.55(5)  90.11(5)  90.38(5)  
      V = 174.51(18) 
    unit cell:
       5.5883(11)  5.5883(11)  5.5883(11)       
      90.0        90.0        90.0        
      V = 174.51(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 162 (total:162,skipped:0) (11.73%)
    unit cell:
       5.560(3)  5.599(3)  5.607(3)       
      90.55(5)  90.11(5)  90.38(5)  
      V = 174.51(18) 
    unit cell:
       5.5883(11)  5.5883(11)  5.5883(11)       
      90.0        90.0        90.0        
      V = 174.51(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.7%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 21.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 22.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 19.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.7%; starting indexation 11.7%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000061    0.000092    0.000031   ( 4102.830190   5233.483985   4380.893463 )
       0.000092    0.000259    0.000168   ( 5233.483985   5365.885461   3668.145869 )
       0.000031    0.000168    0.000137   ( 4380.893463   3668.145869   4824.168744 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 162 (total:162,skipped:0) (11.73%)
    unit cell:
       5.560(3)  5.599(3)  5.607(3)       
      90.55(5)  90.11(5)  90.38(5)  
      V = 174.51(18) 
    unit cell:
       5.5883(11)  5.5883(11)  5.5883(11)       
      90.0        90.0        90.0        
      V = 174.51(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000061    0.000092    0.000031   ( 4102.830190   5233.483985   4380.893463 )
       0.000092    0.000259    0.000168   ( 5233.483985   5365.885461   3668.145869 )
       0.000031    0.000168    0.000137   ( 4380.893463   3668.145869   4824.168744 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002768    0.002185   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 19 obs out of 162 (total:162,skipped:0) (11.73%)
    unit cell:
       5.560(3)  5.599(3)  5.607(3)       
      90.55(5)  90.11(5)  90.38(5)  
      V = 174.51(18) 
    unit cell:
       5.5883(11)  5.5883(11)  5.5883(11)       
      90.0        90.0        90.0        
      V = 174.51(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:42 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:42 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: 682 peaks in the peak location table
682 peak locations are merged to 165 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 165 unindexed peaks to the CrysAlis peak table (165 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:42 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
166 peak differences on 101 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738602!
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:   1 153(sub) 166(all), cF( 1,12)    5.56    5.60    5.61  90.55  90.13  90.37 pr:     43.61, r:     174.45
UM TTTSOLUTION  2:   2 152(sub) 166(all), hP(12, 9)    3.94    3.94    9.71  90.77  89.82 119.70 pr:    131.00, r:     131.00
UM TTTSOLUTION  3:   3 159(sub) 166(all), tI(18, 7)    8.86    8.79    5.61  89.47  89.53  89.84 pr:    218.31, r:     436.63
UM TTTSOLUTION  4:   4 157(sub) 166(all), oP(32, 3)    3.96    5.61    7.87  89.49  89.57  89.69 pr:    174.54, r:     174.54
UM TTTSOLUTION  5:   5 166(sub) 166(all), aP(31, 0)    6.82    6.89    7.90  89.59  72.81  80.24 pr:    349.23, r:     349.23
UM TTTSOLUTION  6:   6 152(sub) 162(all), mC(39, 2)   12.54    5.60    8.78  89.66  98.06  89.56 pr:    305.37, r:     610.74
UM TTTSOLUTION  7:   7 159(sub) 150(all), hR( 9, 8)    3.95    3.94   19.45  90.15  90.48 120.24 pr:     87.28, r:     261.85
Peak table: 166(sub) 166(all)
Best cell:   153 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.55    90.13    90.37 prim:     43.61, red:     174.45
UM TTTSOLUTION  1:   8 153(sub) 166(all), cF( 1,12)    5.56    5.60    5.61  90.55  90.13  90.37 pr:     43.61, r:     174.45
UM TTTSOLUTION  2:   9 152(sub) 166(all), hP(12, 9)    3.94    3.94    9.71  90.77  89.82 119.70 pr:    131.00, r:     131.00
UM TTTSOLUTION  3:  10 166(sub) 166(all), tI(15, 7)    5.56    5.60   11.21  89.43  89.87  90.37 pr:    174.54, r:     349.07
UM TTTSOLUTION  4:  11 159(sub) 166(all), tI(18, 7)    8.86    8.79    5.61  89.47  89.53  89.84 pr:    218.31, r:     436.63
UM TTTSOLUTION  5:  12 166(sub) 166(all), aP(31, 0)    6.82    6.89    7.90  89.59  72.81  80.24 pr:    349.23, r:     349.23
UM TTTSOLUTION  6:  13 152(sub) 162(all), mC(39, 2)   12.54    5.60    8.78  89.66  98.06  89.56 pr:    305.37, r:     610.74
UM TTTSOLUTION  7:  14 159(sub) 150(all), hR( 9, 8)    3.95    3.94   19.45  90.15  90.48 120.24 pr:     87.28, r:     261.85
Peak table: 166(sub) 166(all)
Best cell:   153 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.55    90.13    90.37 prim:     43.61, red:     174.45
UM TTTSOLUTION  1:  15 153(sub) 166(all), cF( 1,12)    5.56    5.60    5.61  90.55  90.13  90.37 pr:     43.61, r:     174.45
UM TTTSOLUTION  2:  16 152(sub) 166(all), hP(12, 9)    3.94    3.94    9.71  90.77  89.82 119.70 pr:    131.00, r:     131.00
UM TTTSOLUTION  3:  17 166(sub) 166(all), tI(15, 7)    5.56    5.60   11.21  89.43  89.87  90.37 pr:    174.54, r:     349.07
UM TTTSOLUTION  4:  18 159(sub) 166(all), tI(18, 7)    8.86    8.79    5.61  89.47  89.53  89.84 pr:    218.31, r:     436.63
UM TTTSOLUTION  5:  19 166(sub) 166(all), aP(31, 0)    6.82    6.89    7.90  89.59  72.81  80.24 pr:    349.23, r:     349.23
UM TTTSOLUTION  6:  20 152(sub) 162(all), mC(39, 2)   12.54    5.60    8.78  89.66  98.06  89.56 pr:    305.37, r:     610.74
UM TTTSOLUTION  7:  21 159(sub) 150(all), hR( 9, 8)    3.95    3.94   19.45  90.15  90.48 120.24 pr:     87.28, r:     261.85
Peak table: 166(sub) 166(all)
Best cell:   153 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.55    90.13    90.37 prim:     43.61, red:     174.45
UM TTTSOLUTION  1:  22 153(sub) 166(all), cF( 1,12)    5.56    5.60    5.61  90.55  90.13  90.37 pr:     43.61, r:     174.45
UM TTTSOLUTION  2:  23 152(sub) 166(all), hP(12, 9)    3.94    3.94    9.71  90.77  89.82 119.70 pr:    131.00, r:     131.00
UM TTTSOLUTION  3:  24 166(sub) 166(all), tI(15, 7)    5.56    5.60   11.21  89.43  89.87  90.37 pr:    174.54, r:     349.07
UM TTTSOLUTION  4:  25 159(sub) 166(all), tI(18, 7)    8.86    8.79    5.61  89.47  89.53  89.84 pr:    218.31, r:     436.63
UM TTTSOLUTION  5:  26 166(sub) 166(all), aP(31, 0)    6.82    6.89    7.90  89.59  72.81  80.24 pr:    349.23, r:     349.23
UM TTTSOLUTION  6:  27 152(sub) 162(all), mC(39, 2)   12.54    5.60    8.78  89.66  98.06  89.56 pr:    305.37, r:     610.74
UM TTTSOLUTION  7:  28 159(sub) 150(all), hR( 9, 8)    3.95    3.94   19.45  90.15  90.48 120.24 pr:     87.28, r:     261.85
Peak table: 166(sub) 166(all)
Best cell:   153 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.55    90.13    90.37 prim:     43.61, red:     174.45
Make subset: 0.00000
Make T-vectors: 0.01705
Make unit cell: 0.07843
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.001406    0.005444   -0.006968   (  0.000001    0.000003    0.000003 )
      -0.006835    0.005140    0.002525   (  0.000001    0.000003    0.000003 )
       0.003411    0.002124    0.002248   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.26(10) 60.73(10) 60.25(10) 
      V = 43.63(6) 
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006966   (  0.000006    0.000002    0.000007 )
      -0.006833    0.005140    0.002524   (  0.000005    0.000001    0.000006 )
       0.003411    0.002124    0.002248   (  0.000006    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.26(10) 60.73(10) 60.25(10) 
      V = 43.63(6) 
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006966   (  0.000006    0.000002    0.000007 )
      -0.006833    0.005140    0.002524   (  0.000005    0.000001    0.000006 )
       0.003411    0.002124    0.002248   (  0.000006    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.26(10) 60.73(10) 60.25(10) 
      V = 43.63(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006966   (  0.000006    0.000002    0.000007 )
      -0.006833    0.005140    0.002524   (  0.000005    0.000001    0.000006 )
       0.003411    0.002124    0.002248   (  0.000006    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.933(4)  3.942(4)  3.943(4)       
      60.26(10) 60.73(10) 60.25(10) 
      V = 43.63(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
    unit cell:
       5.560(3)  5.600(3)  5.607(3)       
      90.57(5)  90.13(5)  90.37(5)  
      V = 174.54(18) 
    unit cell:
       5.5885(7)  5.5885(7)  5.5885(7)       
      90.0       90.0       90.0       
      V = 174.54(4) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 165 (total:165,skipped:0) (12.12%)
    unit cell:
       5.560(3)  5.600(3)  5.607(3)       
      90.57(5)  90.13(5)  90.37(5)  
      V = 174.54(18) 
    unit cell:
       5.5885(11)  5.5885(11)  5.5885(11)       
      90.0        90.0        90.0        
      V = 174.54(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 165 (total:165,skipped:0) (12.12%)
    unit cell:
       5.560(3)  5.600(3)  5.607(3)       
      90.57(5)  90.13(5)  90.37(5)  
      V = 174.54(18) 
    unit cell:
       5.5885(11)  5.5885(11)  5.5885(11)       
      90.0        90.0        90.0        
      V = 174.54(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003832   (  0.000001    0.000003    0.000003 )
       0.002829    0.002767    0.002186   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 165 (total:165,skipped:0) (12.12%)
    unit cell:
       5.560(3)  5.600(3)  5.607(3)       
      90.57(5)  90.13(5)  90.37(5)  
      V = 174.54(18) 
    unit cell:
       5.5885(11)  5.5885(11)  5.5885(11)       
      90.0        90.0        90.0        
      V = 174.54(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 18.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 18.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 22.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 17.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.1%; starting indexation 12.1%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003832   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   ( 791.107537   452.061450   6075.215543 )
       0.000000    0.000000    0.000000   ( 452.061450    0.000000   6938.296351 )
       0.000000    0.000000    0.000061   ( 6075.215543   6938.296351   6938.296351 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003832   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 165 (total:165,skipped:0) (12.12%)
    unit cell:
       5.5596    5.5998    5.6066         
      90.5669   90.1289   90.3699   
      V = 174.5363   
    unit cell:
       5.5885(11)  5.5885(11)  5.5885(11)       
      90.0        90.0        90.0        
      V = 174.54(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003832   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   ( 791.107537   452.061450   6075.215543 )
       0.000000    0.000000    0.000000   ( 452.061450    0.000000   6938.296351 )
       0.000000    0.000000    0.000061   ( 6075.215543   6938.296351   6938.296351 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000761   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000846    0.003832   (  0.000000    0.000000    0.000000 )
       0.002829    0.002767    0.002186   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 165 (total:165,skipped:0) (12.12%)
    unit cell:
       5.5596    5.5998    5.6066         
      90.5669   90.1289   90.3699   
      V = 174.5363   
    unit cell:
       5.5885(11)  5.5885(11)  5.5885(11)       
      90.0        90.0        90.0        
      V = 174.54(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:43 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:43 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: 699 peaks in the peak location table
699 peak locations are merged to 168 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 168 unindexed peaks to the CrysAlis peak table (168 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
164 peak differences on 104 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 1726738603!
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:   1 159(sub) 164(all), cF( 1,12)    5.56    5.60    5.61  90.54  90.09  90.40 pr:     43.62, r:     174.48
UM TTTSOLUTION  2:   2 162(sub) 164(all), hP(12, 9)    3.94    3.94    9.69  90.78  89.72 119.74 pr:    130.83, r:     130.83
UM TTTSOLUTION  3:   3 148(sub) 164(all), hR( 4, 8)   10.44   10.51    9.62  90.27  89.70 119.85 pr:    305.02, r:     915.07
UM TTTSOLUTION  4:   4 160(sub) 164(all), tI(15, 7)    5.56    5.61   11.19  89.50  89.58  90.08 pr:    174.32, r:     348.64
UM TTTSOLUTION  5:   5 164(sub) 164(all), tI(18, 7)    8.78    8.86    5.61  89.56  89.77  90.13 pr:    217.90, r:     435.80
UM TTTSOLUTION  6:   6 155(sub) 164(all), oP(32, 3)    3.94    6.85    9.69  89.89  89.24  89.73 pr:    261.53, r:     261.53
UM TTTSOLUTION  7:   7 152(sub) 160(all), hR( 9, 8)    3.94    3.94   19.39  89.75  90.78 119.74 pr:     87.25, r:     261.76
Peak table: 164(sub) 164(all)
Best cell:   159 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.54    90.09    90.40 prim:     43.62, red:     174.48
UM TTTSOLUTION  1:   8 159(sub) 164(all), cF( 1,12)    5.56    5.60    5.61  90.54  90.09  90.40 pr:     43.62, r:     174.48
UM TTTSOLUTION  2:   9 162(sub) 164(all), hP(12, 9)    3.94    3.94    9.69  90.78  89.72 119.74 pr:    130.83, r:     130.83
UM TTTSOLUTION  3:  10 148(sub) 164(all), hR( 4, 8)   10.44   10.51    9.62  90.27  89.70 119.85 pr:    305.02, r:     915.07
UM TTTSOLUTION  4:  11 160(sub) 164(all), tI(15, 7)    5.56    5.61   11.19  89.50  89.58  90.08 pr:    174.32, r:     348.64
UM TTTSOLUTION  5:  12 164(sub) 164(all), tI(18, 7)    8.78    8.86    5.61  89.56  89.77  90.13 pr:    217.90, r:     435.80
UM TTTSOLUTION  6:  13 155(sub) 164(all), oP(32, 3)    3.94    6.85    9.69  89.89  89.24  89.73 pr:    261.53, r:     261.53
UM TTTSOLUTION  7:  14 152(sub) 160(all), hR( 9, 8)    3.94    3.94   19.39  89.75  90.78 119.74 pr:     87.25, r:     261.76
Peak table: 164(sub) 164(all)
Best cell:   159 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.54    90.09    90.40 prim:     43.62, red:     174.48
UM TTTSOLUTION  1:  15 159(sub) 164(all), cF( 1,12)    5.56    5.60    5.61  90.54  90.09  90.40 pr:     43.62, r:     174.48
UM TTTSOLUTION  2:  16 162(sub) 164(all), hP(12, 9)    3.94    3.94    9.69  90.78  89.72 119.74 pr:    130.83, r:     130.83
UM TTTSOLUTION  3:  17 148(sub) 164(all), hR( 4, 8)   10.44   10.51    9.62  90.27  89.70 119.85 pr:    305.02, r:     915.07
UM TTTSOLUTION  4:  18 160(sub) 164(all), tI(15, 7)    5.56    5.61   11.19  89.50  89.58  90.08 pr:    174.32, r:     348.64
UM TTTSOLUTION  5:  19 164(sub) 164(all), tI(18, 7)    8.78    8.86    5.61  89.56  89.77  90.13 pr:    217.90, r:     435.80
UM TTTSOLUTION  6:  20 155(sub) 164(all), oP(32, 3)    3.94    6.85    9.69  89.89  89.24  89.73 pr:    261.53, r:     261.53
UM TTTSOLUTION  7:  21 152(sub) 160(all), hR( 9, 8)    3.94    3.94   19.39  89.75  90.78 119.74 pr:     87.25, r:     261.76
Peak table: 164(sub) 164(all)
Best cell:   159 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.54    90.09    90.40 prim:     43.62, red:     174.48
UM TTTSOLUTION  1:  22 159(sub) 164(all), cF( 1,12)    5.56    5.60    5.61  90.54  90.09  90.40 pr:     43.62, r:     174.48
UM TTTSOLUTION  2:  23 162(sub) 164(all), hP(12, 9)    3.94    3.94    9.69  90.78  89.72 119.74 pr:    130.83, r:     130.83
UM TTTSOLUTION  3:  24 148(sub) 164(all), hR( 4, 8)   10.44   10.51    9.62  90.27  89.70 119.85 pr:    305.02, r:     915.07
UM TTTSOLUTION  4:  25 160(sub) 164(all), tI(15, 7)    5.56    5.61   11.19  89.50  89.58  90.08 pr:    174.32, r:     348.64
UM TTTSOLUTION  5:  26 164(sub) 164(all), tI(18, 7)    8.78    8.86    5.61  89.56  89.77  90.13 pr:    217.90, r:     435.80
UM TTTSOLUTION  6:  27 155(sub) 164(all), oP(32, 3)    3.94    6.85    9.69  89.89  89.24  89.73 pr:    261.53, r:     261.53
UM TTTSOLUTION  7:  28 152(sub) 160(all), hR( 9, 8)    3.94    3.94   19.39  89.75  90.78 119.74 pr:     87.25, r:     261.76
Peak table: 164(sub) 164(all)
Best cell:   159 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.54    90.09    90.40 prim:     43.62, red:     174.48
Make subset: 0.00000
Make T-vectors: 0.01859
Make unit cell: 0.09085
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.001402    0.005443   -0.006966   (  0.000000    0.000000    0.000000 )
      -0.006836    0.005141    0.002528   (  0.000000    0.000000    0.000000 )
       0.003417    0.002123    0.002242   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(4)  3.943(3)  3.945(4)       
      60.25(9)  60.70(10) 60.24(10) 
      V = 43.61(6) 
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006967   (  0.000006    0.000002    0.000006 )
      -0.006837    0.005140    0.002529   (  0.000005    0.000001    0.000005 )
       0.003417    0.002124    0.002241   (  0.000006    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(4)  3.943(3)  3.945(4)       
      60.25(9)  60.70(10) 60.24(10) 
      V = 43.61(6) 
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006967   (  0.000006    0.000002    0.000006 )
      -0.006837    0.005140    0.002529   (  0.000005    0.000001    0.000005 )
       0.003417    0.002124    0.002241   (  0.000006    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(4)  3.943(3)  3.945(4)       
      60.25(9)  60.70(10) 60.24(10) 
      V = 43.61(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
   UB - matrix:
       0.001403    0.005443   -0.006967   (  0.000006    0.000002    0.000006 )
      -0.006837    0.005140    0.002529   (  0.000005    0.000001    0.000005 )
       0.003417    0.002124    0.002241   (  0.000006    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(4)  3.943(3)  3.945(4)       
      60.25(9)  60.70(10) 60.24(10) 
      V = 43.61(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 164 obs out of 164 (total:164,skipped:0) (100.00%)
    unit cell:
       5.559(3)  5.597(3)  5.606(3)       
      90.53(5)  90.09(4)  90.41(5)  
      V = 174.44(17) 
    unit cell:
       5.5875(7)  5.5875(7)  5.5875(7)       
      90.0       90.0       90.0       
      V = 174.44(4) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 168 (total:168,skipped:0) (11.90%)
    unit cell:
       5.559(3)  5.597(3)  5.606(3)       
      90.53(5)  90.09(4)  90.41(5)  
      V = 174.44(17) 
    unit cell:
       5.5875(11)  5.5875(11)  5.5875(11)       
      90.0        90.0        90.0        
      V = 174.44(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 168 (total:168,skipped:0) (11.90%)
    unit cell:
       5.559(3)  5.597(3)  5.606(3)       
      90.53(5)  90.09(4)  90.41(5)  
      V = 174.44(17) 
    unit cell:
       5.5875(11)  5.5875(11)  5.5875(11)       
      90.0        90.0        90.0        
      V = 174.44(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000849    0.003834   (  0.000001    0.000003    0.000003 )
       0.002829    0.002770    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 168 (total:168,skipped:0) (11.90%)
    unit cell:
       5.559(3)  5.597(3)  5.606(3)       
      90.53(5)  90.09(4)  90.41(5)  
      V = 174.44(17) 
    unit cell:
       5.5875(11)  5.5875(11)  5.5875(11)       
      90.0        90.0        90.0        
      V = 174.44(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 21.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.4%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 22.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.9%; starting indexation 11.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000849    0.003834   (  0.000000    0.000000    0.000000 )
       0.002829    0.002770    0.002182   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000021    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000019    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000849    0.003834   (  0.000000    0.000000    0.000000 )
       0.002829    0.002770    0.002182   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 168 (total:168,skipped:0) (11.90%)
    unit cell:
       5.5593    5.5974    5.6063         
      90.5264   90.1      90.4080   
      V = 174.4417   
    unit cell:
       5.5875(11)  5.5875(11)  5.5875(11)       
      90.0        90.0        90.0        
      V = 174.44(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000849    0.003834   (  0.000000    0.000000    0.000000 )
       0.002829    0.002770    0.002182   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000021    0.000001    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000019    0.000001   (  0.000000    0.000000    0.000000 )
       0.000001    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003423   -0.000762   (  0.000000    0.000000    0.000000 )
      -0.002154   -0.000849    0.003834   (  0.000000    0.000000    0.000000 )
       0.002829    0.002770    0.002182   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 20 obs out of 168 (total:168,skipped:0) (11.90%)
    unit cell:
       5.5593    5.5974    5.6063         
      90.5264   90.1      90.4080   
      V = 174.4417   
    unit cell:
       5.5875(11)  5.5875(11)  5.5875(11)       
      90.0        90.0        90.0        
      V = 174.44(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:43 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:43 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: 715 peaks in the peak location table
715 peak locations are merged to 174 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 174 unindexed peaks to the CrysAlis peak table (174 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:43 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
184 peak differences on 106 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738603!
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:   1 182(sub) 184(all), cF( 1,12)    5.56    5.61    5.61  90.64  90.11  90.42 pr:     43.69, r:     174.74
UM TTTSOLUTION  2:   2 156(sub) 184(all), hP(12, 9)    3.95    3.96    9.62  90.24  89.69 119.45 pr:    131.19, r:     131.19
UM TTTSOLUTION  3:   3 175(sub) 184(all), hR( 4, 8)   10.45   10.48    9.62  89.77  90.28 119.56 pr:    305.52, r:     916.57
UM TTTSOLUTION  4:   4 165(sub) 184(all), tI(18, 7)    8.77    8.88    5.61  89.43  89.69  90.05 pr:    218.27, r:     436.55
UM TTTSOLUTION  5:   5 175(sub) 184(all), oC(13, 4)    7.87   11.21    7.93  89.60  89.46  89.45 pr:    349.64, r:     699.27
UM TTTSOLUTION  6:   6 178(sub) 174(all), oI(19, 4)    5.56   11.21   16.83  89.35  89.58  90.11 pr:    524.28, r:    1048.55
UM TTTSOLUTION  7:   7 178(sub) 170(all), hR( 9, 8)    3.95    3.98   19.24  89.78  90.38 120.09 pr:     87.32, r:     261.95
Peak table: 184(sub) 184(all)
Best cell:   182 indexed, Niggli cF( 1,12):     5.56     5.61     5.61    90.64    90.11    90.42 prim:     43.69, red:     174.74
UM TTTSOLUTION  1:   8 182(sub) 184(all), cF( 1,12)    5.56    5.61    5.61  90.64  90.11  90.42 pr:     43.69, r:     174.74
UM TTTSOLUTION  2:   9 156(sub) 184(all), hP(12, 9)    3.95    3.96    9.62  90.24  89.69 119.45 pr:    131.19, r:     131.19
UM TTTSOLUTION  3:  10 175(sub) 184(all), hR( 4, 8)   10.45   10.48    9.62  89.77  90.28 119.56 pr:    305.52, r:     916.57
UM TTTSOLUTION  4:  11 184(sub) 184(all), tI(15, 7)    5.56    5.61   11.20  89.42  89.55  90.09 pr:    174.58, r:     349.17
UM TTTSOLUTION  5:  12 165(sub) 184(all), tI(18, 7)    8.77    8.88    5.61  89.43  89.69  90.05 pr:    218.27, r:     436.55
UM TTTSOLUTION  6:  13 175(sub) 184(all), oC(13, 4)    7.87   11.21    7.93  89.60  89.46  89.45 pr:    349.64, r:     699.27
UM TTTSOLUTION  7:  14 163(sub) 176(all), mI(39, 2)    8.89    5.56   16.27  89.69 102.19  90.34 pr:    392.74, r:     785.48
Peak table: 184(sub) 184(all)
Best cell:   182 indexed, Niggli cF( 1,12):     5.56     5.61     5.61    90.64    90.11    90.42 prim:     43.69, red:     174.74
UM TTTSOLUTION  1:  15 182(sub) 184(all), cF( 1,12)    5.56    5.61    5.61  90.64  90.11  90.42 pr:     43.69, r:     174.74
UM TTTSOLUTION  2:  16 156(sub) 184(all), hP(12, 9)    3.95    3.96    9.62  90.24  89.69 119.45 pr:    131.19, r:     131.19
UM TTTSOLUTION  3:  17 175(sub) 184(all), hR( 4, 8)   10.45   10.48    9.62  89.77  90.28 119.56 pr:    305.52, r:     916.57
UM TTTSOLUTION  4:  18 184(sub) 184(all), tI(15, 7)    5.56    5.61   11.20  89.42  89.55  90.09 pr:    174.58, r:     349.17
UM TTTSOLUTION  5:  19 165(sub) 184(all), tI(18, 7)    8.77    8.88    5.61  89.43  89.69  90.05 pr:    218.27, r:     436.55
UM TTTSOLUTION  6:  20 175(sub) 184(all), oC(13, 4)    7.87   11.21    7.93  89.60  89.46  89.45 pr:    349.64, r:     699.27
UM TTTSOLUTION  7:  21 177(sub) 180(all), mI(39, 2)    7.97    5.56   12.48  89.56 108.55  90.29 pr:    261.94, r:     523.89
Peak table: 184(sub) 184(all)
Best cell:   182 indexed, Niggli cF( 1,12):     5.56     5.61     5.61    90.64    90.11    90.42 prim:     43.69, red:     174.74
UM TTTSOLUTION  1:  22 182(sub) 184(all), cF( 1,12)    5.56    5.61    5.61  90.64  90.11  90.42 pr:     43.69, r:     174.74
UM TTTSOLUTION  2:  23 156(sub) 184(all), hP(12, 9)    3.95    3.96    9.62  90.24  89.69 119.45 pr:    131.19, r:     131.19
UM TTTSOLUTION  3:  24 175(sub) 184(all), hR( 4, 8)   10.45   10.48    9.62  89.77  90.28 119.56 pr:    305.52, r:     916.57
UM TTTSOLUTION  4:  25 184(sub) 184(all), tI(15, 7)    5.56    5.61   11.20  89.42  89.55  90.09 pr:    174.58, r:     349.17
UM TTTSOLUTION  5:  26 184(sub) 184(all), tI(18, 7)    8.89    8.83    5.56  89.55  90.07  90.42 pr:    218.26, r:     436.52
UM TTTSOLUTION  6:  27 175(sub) 184(all), oC(13, 4)    7.87   11.21    7.93  89.60  89.46  89.45 pr:    349.64, r:     699.27
UM TTTSOLUTION  7:  28 177(sub) 180(all), mI(39, 2)    7.97    5.56   12.48  89.56 108.55  90.29 pr:    261.94, r:     523.89
Peak table: 184(sub) 184(all)
Best cell:   182 indexed, Niggli cF( 1,12):     5.56     5.61     5.61    90.64    90.11    90.42 prim:     43.69, red:     174.74
Make subset: 0.00000
Make T-vectors: 0.01639
Make unit cell: 0.07816
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 184 obs out of 184 (total:184,skipped:0) (100.00%)
   UB - matrix:
       0.001387    0.005441   -0.006955   (  0.000000    0.000000    0.000000 )
      -0.006833    0.005140    0.002525   (  0.000000    0.000000    0.000000 )
       0.003409    0.002125    0.002250   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.944(3)  3.945(3)       
      60.28(8)  60.77(9)  60.23(8)  
      V = 43.65(5) 
UB fit with 184 obs out of 184 (total:184,skipped:0) (100.00%)
   UB - matrix:
       0.001393    0.005440   -0.006961   (  0.000005    0.000002    0.000006 )
      -0.006835    0.005141    0.002527   (  0.000004    0.000001    0.000005 )
       0.003421    0.002124    0.002238   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.944(3)  3.945(3)       
      60.28(8)  60.77(9)  60.23(8)  
      V = 43.65(5) 
UB fit with 184 obs out of 184 (total:184,skipped:0) (100.00%)
   UB - matrix:
       0.001393    0.005440   -0.006961   (  0.000005    0.000002    0.000006 )
      -0.006835    0.005141    0.002527   (  0.000004    0.000001    0.000005 )
       0.003421    0.002124    0.002238   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.944(3)  3.945(3)       
      60.28(8)  60.77(9)  60.23(8)  
      V = 43.65(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 184 obs out of 184 (total:184,skipped:0) (100.00%)
   UB - matrix:
       0.001393    0.005440   -0.006961   (  0.000005    0.000002    0.000006 )
      -0.006835    0.005141    0.002527   (  0.000004    0.000001    0.000005 )
       0.003421    0.002124    0.002238   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.944(3)  3.945(3)       
      60.28(8)  60.77(9)  60.23(8)  
      V = 43.65(5) 
   No constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 184 obs out of 184 (total:184,skipped:0) (100.00%)
    unit cell:
       5.558(3)  5.602(3)  5.608(3)       
      90.57(4)  90.08(4)  90.44(4)  
      V = 174.61(15) 
    unit cell:
       5.5893(8)  5.5893(8)  5.5893(8)       
      90.0       90.0       90.0       
      V = 174.61(4) 
   No constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 174 (total:174,skipped:0) (12.07%)
    unit cell:
       5.558(3)  5.602(3)  5.608(3)       
      90.57(4)  90.08(4)  90.44(4)  
      V = 174.61(15) 
    unit cell:
       5.5893(10)  5.5893(10)  5.5893(10)       
      90.0        90.0        90.0        
      V = 174.61(6) 
   No constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 174 (total:174,skipped:0) (12.07%)
    unit cell:
       5.558(3)  5.602(3)  5.608(3)       
      90.57(4)  90.08(4)  90.44(4)  
      V = 174.61(15) 
    unit cell:
       5.5893(10)  5.5893(10)  5.5893(10)       
      90.0        90.0        90.0        
      V = 174.61(6) 
   No constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003834   (  0.000001    0.000002    0.000002 )
       0.002829    0.002772    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 174 (total:174,skipped:0) (12.07%)
    unit cell:
       5.558(3)  5.602(3)  5.608(3)       
      90.57(4)  90.08(4)  90.44(4)  
      V = 174.61(15) 
    unit cell:
       5.5893(10)  5.5893(10)  5.5893(10)       
      90.0        90.0        90.0        
      V = 174.61(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 21.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 20.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 23.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.1%; starting indexation 12.1%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000022    0.000036    0.000012 )
      -0.002154   -0.000847    0.003834   (  0.000005    0.000009    0.000003 )
       0.002829    0.002772    0.002181   (  0.000088    0.000144    0.000047 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000018    0.000001   (  0.000000    0.000001    0.000000 )
       0.000000    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000022    0.000036    0.000012 )
      -0.002154   -0.000847    0.003834   (  0.000005    0.000009    0.000003 )
       0.002829    0.002772    0.002181   (  0.000088    0.000144    0.000047 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 174 (total:174,skipped:0) (12.07%)
    unit cell:
       5.56(8)  5.60(9)  5.61(5)       
      90.6(10) 90.1(9)  90(1)    
      V = 175(4) 
    unit cell:
       5.5893(10)  5.5893(10)  5.5893(10)       
      90.0        90.0        90.0        
      V = 174.61(6) 
   No constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000022    0.000036    0.000012 )
      -0.002154   -0.000847    0.003834   (  0.000005    0.000009    0.000003 )
       0.002829    0.002772    0.002181   (  0.000088    0.000144    0.000047 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000001    0.000000    0.000000 )
      -0.000000    0.000018    0.000001   (  0.000000    0.000001    0.000000 )
       0.000000    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002784    0.003416   -0.000760   (  0.000022    0.000036    0.000012 )
      -0.002154   -0.000847    0.003834   (  0.000005    0.000009    0.000003 )
       0.002829    0.002772    0.002181   (  0.000088    0.000144    0.000047 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 174 (total:174,skipped:0) (12.07%)
    unit cell:
       5.56(8)  5.60(9)  5.61(5)       
      90.6(10) 90.1(9)  90(1)    
      V = 175(4) 
    unit cell:
       5.5893(10)  5.5893(10)  5.5893(10)       
      90.0        90.0        90.0        
      V = 174.61(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:44 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:44 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: 732 peaks in the peak location table
732 peak locations are merged to 176 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 176 unindexed peaks to the CrysAlis peak table (176 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:44 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
172 peak differences on 109 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738604!
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) 172(all), cF( 1,12)    5.56    5.60    5.61  90.53  90.11  90.39 pr:     43.63, r:     174.52
UM TTTSOLUTION  2:   2 172(sub) 172(all), hP(12, 9)    3.93    3.94    9.73  90.11  89.42 119.74 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:   3 168(sub) 172(all), aP(44, 0)    6.84    6.87    7.89 107.38  90.24  99.40 pr:    348.79, r:     348.79
UM TTTSOLUTION  4:   4 150(sub) 172(all), aP(44, 0)    6.80    7.91    8.89 103.19  97.28 107.04 pr:    435.47, r:     435.47
UM TTTSOLUTION  5:   5 160(sub) 172(all), aP(31, 0)    6.81    6.87   10.47  83.20  89.58  80.50 pr:    479.60, r:     479.60
UM TTTSOLUTION  6:   6 172(sub) 172(all), aP(31, 0)    6.81    8.89   10.44  64.99  83.43  82.76 pr:    566.54, r:     566.54
UM TTTSOLUTION  7:   7 166(sub) 170(all), hR( 4, 8)   10.45   10.42    9.70  90.71  89.99 119.79 pr:    305.54, r:     916.61
Peak table: 172(sub) 172(all)
Best cell:   168 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.53    90.11    90.39 prim:     43.63, red:     174.52
UM TTTSOLUTION  1:   8 168(sub) 172(all), cF( 1,12)    5.56    5.60    5.61  90.53  90.11  90.39 pr:     43.63, r:     174.52
UM TTTSOLUTION  2:   9 172(sub) 172(all), hP(12, 9)    3.93    3.94    9.73  90.11  89.42 119.74 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:  10 171(sub) 172(all), tI(15, 7)    5.56    5.61   11.19  89.48  89.62  90.11 pr:    174.46, r:     348.92
UM TTTSOLUTION  4:  11 171(sub) 172(all), tI(18, 7)    8.81    8.82    5.61  89.50  90.07  90.52 pr:    217.85, r:     435.71
UM TTTSOLUTION  5:  12 172(sub) 172(all), mC(29, 2)    6.81   11.85    6.88  89.67 109.58  89.76 pr:    261.43, r:     522.85
UM TTTSOLUTION  6:  13 168(sub) 172(all), aP(44, 0)    6.84    6.87    7.89 107.38  90.24  99.40 pr:    348.79, r:     348.79
UM TTTSOLUTION  7:  14 150(sub) 172(all), aP(44, 0)    6.80    7.91    8.89 103.19  97.28 107.04 pr:    435.47, r:     435.47
Peak table: 172(sub) 172(all)
Best cell:   168 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.53    90.11    90.39 prim:     43.63, red:     174.52
UM TTTSOLUTION  1:  15 168(sub) 172(all), cF( 1,12)    5.56    5.60    5.61  90.53  90.11  90.39 pr:     43.63, r:     174.52
UM TTTSOLUTION  2:  16 172(sub) 172(all), hP(12, 9)    3.93    3.94    9.73  90.11  89.42 119.74 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:  17 171(sub) 172(all), tI(15, 7)    5.56    5.61   11.19  89.48  89.62  90.11 pr:    174.46, r:     348.92
UM TTTSOLUTION  4:  18 171(sub) 172(all), tI(18, 7)    8.81    8.82    5.61  89.50  90.07  90.52 pr:    217.85, r:     435.71
UM TTTSOLUTION  5:  19 172(sub) 172(all), mC(29, 2)    6.81   11.85    6.88  89.67 109.58  89.76 pr:    261.43, r:     522.85
UM TTTSOLUTION  6:  20 168(sub) 172(all), aP(44, 0)    6.84    6.87    7.89 107.38  90.24  99.40 pr:    348.79, r:     348.79
UM TTTSOLUTION  7:  21 150(sub) 172(all), aP(44, 0)    6.80    7.91    8.89 103.19  97.28 107.04 pr:    435.47, r:     435.47
Peak table: 172(sub) 172(all)
Best cell:   168 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.53    90.11    90.39 prim:     43.63, red:     174.52
UM TTTSOLUTION  1:  22 168(sub) 172(all), cF( 1,12)    5.56    5.60    5.61  90.53  90.11  90.39 pr:     43.63, r:     174.52
UM TTTSOLUTION  2:  23 172(sub) 172(all), hP(12, 9)    3.93    3.94    9.73  90.11  89.42 119.74 pr:    130.87, r:     130.87
UM TTTSOLUTION  3:  24 171(sub) 172(all), tI(15, 7)    5.56    5.61   11.19  89.48  89.62  90.11 pr:    174.46, r:     348.92
UM TTTSOLUTION  4:  25 171(sub) 172(all), tI(18, 7)    8.81    8.82    5.61  89.50  90.07  90.52 pr:    217.85, r:     435.71
UM TTTSOLUTION  5:  26 172(sub) 172(all), mC(29, 2)    6.81   11.85    6.88  89.67 109.58  89.76 pr:    261.43, r:     522.85
UM TTTSOLUTION  6:  27 168(sub) 172(all), aP(44, 0)    6.84    6.87    7.89 107.38  90.24  99.40 pr:    348.79, r:     348.79
UM TTTSOLUTION  7:  28 150(sub) 172(all), aP(44, 0)    6.80    7.91    8.89 103.19  97.28 107.04 pr:    435.47, r:     435.47
Peak table: 172(sub) 172(all)
Best cell:   168 indexed, Niggli cF( 1,12):     5.56     5.60     5.61    90.53    90.11    90.39 prim:     43.63, red:     174.52
Make subset: 0.00000
Make T-vectors: 0.02748
Make unit cell: 0.10350
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 172 obs out of 172 (total:172,skipped:0) (100.00%)
   UB - matrix:
       0.001404    0.005442   -0.006969   (  0.000022    0.000036    0.000012 )
      -0.006833    0.005141    0.002525   (  0.000005    0.000009    0.000003 )
       0.003418    0.002123    0.002239   (  0.000088    0.000144    0.000047 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(4)  3.943(3)  3.944(3)       
      60.23(9)  60.70(10) 60.26(9)  
      V = 43.62(6) 
UB fit with 172 obs out of 172 (total:172,skipped:0) (100.00%)
   UB - matrix:
       0.001406    0.005443   -0.006970   (  0.000005    0.000002    0.000006 )
      -0.006833    0.005141    0.002525   (  0.000005    0.000001    0.000005 )
       0.003418    0.002123    0.002240   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(4)  3.943(3)  3.944(3)       
      60.23(9)  60.70(10) 60.26(9)  
      V = 43.62(6) 
UB fit with 172 obs out of 172 (total:172,skipped:0) (100.00%)
   UB - matrix:
       0.001406    0.005443   -0.006970   (  0.000005    0.000002    0.000006 )
      -0.006833    0.005141    0.002525   (  0.000005    0.000001    0.000005 )
       0.003418    0.002123    0.002240   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(4)  3.943(3)  3.944(3)       
      60.23(9)  60.70(10) 60.26(9)  
      V = 43.62(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 172 obs out of 172 (total:172,skipped:0) (100.00%)
   UB - matrix:
       0.001406    0.005443   -0.006970   (  0.000005    0.000002    0.000006 )
      -0.006833    0.005141    0.002525   (  0.000005    0.000001    0.000005 )
       0.003418    0.002123    0.002240   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.931(4)  3.943(3)  3.944(3)       
      60.23(9)  60.70(10) 60.26(9)  
      V = 43.62(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 172 obs out of 172 (total:172,skipped:0) (100.00%)
    unit cell:
       5.560(3)  5.596(3)  5.608(3)       
      90.53(4)  90.11(4)  90.38(4)  
      V = 174.46(16) 
    unit cell:
       5.5877(7)  5.5877(7)  5.5877(7)       
      90.0       90.0       90.0       
      V = 174.46(4) 
   No constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.560(3)  5.596(3)  5.608(3)       
      90.53(4)  90.11(4)  90.38(4)  
      V = 174.46(16) 
    unit cell:
       5.5877(10)  5.5877(10)  5.5877(10)       
      90.0        90.0        90.0        
      V = 174.46(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.560(3)  5.596(3)  5.608(3)       
      90.53(4)  90.11(4)  90.38(4)  
      V = 174.46(16) 
    unit cell:
       5.5877(10)  5.5877(10)  5.5877(10)       
      90.0        90.0        90.0        
      V = 174.46(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000846    0.003833   (  0.000001    0.000003    0.000003 )
       0.002829    0.002771    0.002182   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.560(3)  5.596(3)  5.608(3)       
      90.53(4)  90.11(4)  90.38(4)  
      V = 174.46(16) 
    unit cell:
       5.5877(10)  5.5877(10)  5.5877(10)       
      90.0        90.0        90.0        
      V = 174.46(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 22.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 20.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.9%; starting indexation 11.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   ( 29657.727133   33894.545295   16947.272648 )
      -0.002154   -0.000846    0.003833   ( 95995.114424   109708.702199   54854.351100 )
       0.002829    0.002771    0.002182   ( 83380.784960   95292.325669   47646.162835 )
   M - matrix:
       0.000019   -0.000008    0.000010   ( 661.633909   395.427860   313.445529 )
      -0.000008    0.000015   -0.000004   ( 395.427860   264.801135   293.311498 )
       0.000010   -0.000004    0.000009   ( 313.445529   293.311498   285.743167 )
   Constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   ( 29657.727133   33894.545295   16947.272648 )
      -0.002154   -0.000846    0.003833   ( 95995.114424   109708.702199   54854.351100 )
       0.002829    0.002771    0.002182   ( 83380.784960   95292.325669   47646.162835 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       6(8)   6(7)   6(9)        
      91(13) 90(13) 90(11) 
      V = 174(4) 
    unit cell:
       5.5877(10)  5.5877(10)  5.5877(10)       
      90.0        90.0        90.0        
      V = 174.46(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   ( 29657.727133   33894.545295   16947.272648 )
      -0.002154   -0.000846    0.003833   ( 95995.114424   109708.702199   54854.351100 )
       0.002829    0.002771    0.002182   ( 83380.784960   95292.325669   47646.162835 )
   M - matrix:
       0.000019   -0.000008    0.000010   ( 661.633909   395.427860   313.445529 )
      -0.000008    0.000015   -0.000004   ( 395.427860   264.801135   293.311498 )
       0.000010   -0.000004    0.000009   ( 313.445529   293.311498   285.743167 )
   Constraint
   UB - matrix:
      -0.002782    0.003424   -0.000764   ( 29657.727133   33894.545295   16947.272648 )
      -0.002154   -0.000846    0.003833   ( 95995.114424   109708.702199   54854.351100 )
       0.002829    0.002771    0.002182   ( 83380.784960   95292.325669   47646.162835 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       6(8)   6(7)   6(9)        
      91(13) 90(13) 90(11) 
      V = 174(4) 
    unit cell:
       5.5877(10)  5.5877(10)  5.5877(10)       
      90.0        90.0        90.0        
      V = 174.46(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:45 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:45 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: 737 peaks in the peak location table
737 peak locations are merged to 176 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 176 unindexed peaks to the CrysAlis peak table (176 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:45 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
170 peak differences on 110 frames put into peak table
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1726738605!
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:   1 170(sub) 170(all), cF( 1,12)    5.56    5.59    5.61  90.52  90.10  90.40 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:   2 167(sub) 170(all), hP(12, 9)    3.93    3.94    9.72  90.09  89.46 119.74 pr:    130.76, r:     130.76
UM TTTSOLUTION  3:   3 163(sub) 170(all), oP(32, 3)    3.94    5.56    7.96  90.20  90.14  90.37 pr:    174.35, r:     174.35
UM TTTSOLUTION  4:   4 157(sub) 170(all), aP(31, 0)    6.79    6.84    8.89  82.84  75.01  80.51 pr:    392.29, r:     392.29
UM TTTSOLUTION  5:   5 154(sub) 166(all), mC(39, 2)   12.47    5.56    8.89  90.00  97.84  89.59 pr:    305.20, r:     610.40
UM TTTSOLUTION  6:   6 164(sub) 156(all), oI(42, 4)    3.94    5.56   19.89  90.20  90.12  90.36 pr:    217.99, r:     435.99
UM TTTSOLUTION  7:   7 163(sub) 154(all), hR( 9, 8)    3.95    3.94   19.44  90.09  90.46 120.30 pr:     87.18, r:     261.53
Peak table: 170(sub) 170(all)
Best cell:   170 indexed, Niggli cF( 1,12):     5.56     5.59     5.61    90.52    90.10    90.40 prim:     43.60, red:     174.39
UM TTTSOLUTION  1:   8 170(sub) 170(all), cF( 1,12)    5.56    5.59    5.61  90.52  90.10  90.40 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:   9 167(sub) 170(all), hP(12, 9)    3.93    3.94    9.72  90.09  89.46 119.74 pr:    130.76, r:     130.76
UM TTTSOLUTION  3:  10 163(sub) 170(all), oP(32, 3)    3.94    5.56    7.96  90.20  90.14  90.37 pr:    174.35, r:     174.35
UM TTTSOLUTION  4:  11 163(sub) 170(all), mC(39, 2)   12.44    5.59    7.90  89.92 108.01  89.41 pr:    261.53, r:     523.06
UM TTTSOLUTION  5:  12 157(sub) 170(all), aP(31, 0)    6.79    6.84    8.89  82.84  75.01  80.51 pr:    392.29, r:     392.29
UM TTTSOLUTION  6:  13 154(sub) 166(all), mC(39, 2)   12.47    5.56    8.89  90.00  97.84  89.59 pr:    305.20, r:     610.40
UM TTTSOLUTION  7:  14 164(sub) 156(all), oI(42, 4)    3.94    5.56   19.89  90.20  90.12  90.36 pr:    217.99, r:     435.99
Peak table: 170(sub) 170(all)
Best cell:   170 indexed, Niggli cF( 1,12):     5.56     5.59     5.61    90.52    90.10    90.40 prim:     43.60, red:     174.39
UM TTTSOLUTION  1:  15 170(sub) 170(all), cF( 1,12)    5.56    5.59    5.61  90.52  90.10  90.40 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:  16 167(sub) 170(all), hP(12, 9)    3.93    3.94    9.72  90.09  89.46 119.74 pr:    130.76, r:     130.76
UM TTTSOLUTION  3:  17 163(sub) 170(all), oP(32, 3)    3.94    5.56    7.96  90.20  90.14  90.37 pr:    174.35, r:     174.35
UM TTTSOLUTION  4:  18 163(sub) 170(all), mC(39, 2)   12.44    5.59    7.90  89.92 108.01  89.41 pr:    261.53, r:     523.06
UM TTTSOLUTION  5:  19 170(sub) 170(all), aP(44, 0)    6.81    8.80    8.89 107.57  97.21 104.60 pr:    479.58, r:     479.58
UM TTTSOLUTION  6:  20 165(sub) 170(all), aP(31, 0)    6.81    8.80   10.49  75.74  71.40  75.40 pr:    566.96, r:     566.96
UM TTTSOLUTION  7:  21 162(sub) 168(all), mI(27, 2)   13.70    3.94   13.15  90.29 100.70  90.20 pr:    348.74, r:     697.48
Peak table: 170(sub) 170(all)
Best cell:   170 indexed, Niggli cF( 1,12):     5.56     5.59     5.61    90.52    90.10    90.40 prim:     43.60, red:     174.39
UM TTTSOLUTION  1:  22 170(sub) 170(all), cF( 1,12)    5.56    5.59    5.61  90.52  90.10  90.40 pr:     43.60, r:     174.39
UM TTTSOLUTION  2:  23 167(sub) 170(all), hP(12, 9)    3.93    3.94    9.72  90.09  89.46 119.74 pr:    130.76, r:     130.76
UM TTTSOLUTION  3:  24 163(sub) 170(all), oP(32, 3)    3.94    5.56    7.96  90.20  90.14  90.37 pr:    174.35, r:     174.35
UM TTTSOLUTION  4:  25 170(sub) 170(all), mI(27, 2)    9.69    3.94   11.82  90.29 105.13  89.68 pr:    217.99, r:     435.98
UM TTTSOLUTION  5:  26 163(sub) 170(all), mC(39, 2)   12.44    5.59    7.90  89.92 108.01  89.41 pr:    261.53, r:     523.06
UM TTTSOLUTION  6:  27 162(sub) 170(all), mC(39, 2)   12.51    5.59    8.80  90.21  97.71  89.37 pr:    305.15, r:     610.29
UM TTTSOLUTION  7:  28 164(sub) 170(all), aP(31, 0)    6.81    6.88    8.80  82.91  75.41  80.78 pr:    392.28, r:     392.28
Peak table: 170(sub) 170(all)
Best cell:   170 indexed, Niggli cF( 1,12):     5.56     5.59     5.61    90.52    90.10    90.40 prim:     43.60, red:     174.39
Make subset: 0.00001
Make T-vectors: 0.01876
Make unit cell: 0.07944
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
       0.001407    0.005443   -0.006971   ( 29657.727133   33894.545295   16947.272648 )
      -0.006835    0.005140    0.002526   ( 95995.114424   109708.702199   54854.351100 )
       0.003422    0.002124    0.002238   ( 83380.784960   95292.325669   47646.162835 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.943(3)  3.945(3)       
      60.23(9)  60.70(9)  60.27(9)  
      V = 43.60(5) 
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
       0.001407    0.005443   -0.006971   (  0.000005    0.000002    0.000006 )
      -0.006835    0.005140    0.002526   (  0.000005    0.000001    0.000005 )
       0.003422    0.002124    0.002238   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.943(3)  3.945(3)       
      60.23(9)  60.70(9)  60.27(9)  
      V = 43.60(5) 
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
       0.001407    0.005443   -0.006971   (  0.000005    0.000002    0.000006 )
      -0.006835    0.005140    0.002526   (  0.000005    0.000001    0.000005 )
       0.003422    0.002124    0.002238   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.943(3)  3.945(3)       
      60.23(9)  60.70(9)  60.27(9)  
      V = 43.60(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
   UB - matrix:
       0.001407    0.005443   -0.006971   (  0.000005    0.000002    0.000006 )
      -0.006835    0.005140    0.002526   (  0.000005    0.000001    0.000005 )
       0.003422    0.002124    0.002238   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000060   -0.000020   -0.000019   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000019   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.943(3)  3.945(3)       
      60.23(9)  60.70(9)  60.27(9)  
      V = 43.60(5) 
   No constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 170 obs out of 170 (total:170,skipped:0) (100.00%)
    unit cell:
       5.559(3)  5.594(3)  5.608(3)       
      90.52(4)  90.10(4)  90.40(4)  
      V = 174.39(16) 
    unit cell:
       5.5869(7)  5.5869(7)  5.5869(7)       
      90.0       90.0       90.0       
      V = 174.39(4) 
   No constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.559(3)  5.594(3)  5.608(3)       
      90.52(4)  90.10(4)  90.40(4)  
      V = 174.39(16) 
    unit cell:
       5.5869(10)  5.5869(10)  5.5869(10)       
      90.0        90.0        90.0        
      V = 174.39(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.559(3)  5.594(3)  5.608(3)       
      90.52(4)  90.10(4)  90.40(4)  
      V = 174.39(16) 
    unit cell:
       5.5869(10)  5.5869(10)  5.5869(10)       
      90.0        90.0        90.0        
      V = 174.39(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000847    0.003833   (  0.000001    0.000003    0.000003 )
       0.002830    0.002773    0.002181   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.559(3)  5.594(3)  5.608(3)       
      90.52(4)  90.10(4)  90.40(4)  
      V = 174.39(16) 
    unit cell:
       5.5869(10)  5.5869(10)  5.5869(10)       
      90.0        90.0        90.0        
      V = 174.39(6) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 21.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 21.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 19.3%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.9%; starting indexation 11.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000013    0.000014    0.000009 )
      -0.002154   -0.000847    0.003833   (  0.000062    0.000065    0.000042 )
       0.002830    0.002773    0.002181   (  0.000027    0.000028    0.000018 )
   M - matrix:
       0.000020   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000018    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000013    0.000014    0.000009 )
      -0.002154   -0.000847    0.003833   (  0.000062    0.000065    0.000042 )
       0.002830    0.002773    0.002181   (  0.000027    0.000028    0.000018 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.56(4)  5.59(3)  5.61(6)       
      90.5(7)  90.1(8)  90.4(5)  
      V = 174(2) 
    unit cell:
       5.5869(10)  5.5869(10)  5.5869(10)       
      90.0        90.0        90.0        
      V = 174.39(6) 
   No constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000013    0.000014    0.000009 )
      -0.002154   -0.000847    0.003833   (  0.000062    0.000065    0.000042 )
       0.002830    0.002773    0.002181   (  0.000027    0.000028    0.000018 )
   M - matrix:
       0.000020   -0.000001    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000018    0.000001   (  0.000000    0.000000    0.000000 )
       0.000000    0.000001    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002782    0.003425   -0.000764   (  0.000013    0.000014    0.000009 )
      -0.002154   -0.000847    0.003833   (  0.000062    0.000065    0.000042 )
       0.002830    0.002773    0.002181   (  0.000027    0.000028    0.000018 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 21 obs out of 176 (total:176,skipped:0) (11.93%)
    unit cell:
       5.56(4)  5.59(3)  5.61(6)       
      90.5(7)  90.1(8)  90.4(5)  
      V = 174(2) 
    unit cell:
       5.5869(10)  5.5869(10)  5.5869(10)       
      90.0        90.0        90.0        
      V = 174.39(6) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:46 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:46 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: 758 peaks in the peak location table
758 peak locations are merged to 182 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 182 unindexed peaks to the CrysAlis peak table (182 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
192 peak differences on 111 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 1726738606!
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:   1 192(sub) 192(all), cF( 1,12)    5.56    5.59    5.60  90.40  90.10  90.41 pr:     43.50, r:     174.02
UM TTTSOLUTION  2:   2 186(sub) 192(all), tI(15, 7)    5.59    5.60   11.12  89.89  89.59  90.40 pr:    173.99, r:     347.98
UM TTTSOLUTION  3:   3 192(sub) 192(all), tI(18, 7)    8.78    8.85    5.60  89.65  89.78  90.15 pr:    217.52, r:     435.05
UM TTTSOLUTION  4:   4 188(sub) 192(all), oI(42, 4)    3.95    5.59   11.83  90.59  90.44  90.00 pr:    130.49, r:     260.99
UM TTTSOLUTION  5:   5 183(sub) 174(all), hR( 9, 8)    3.95    3.94   19.42  90.09  90.35 120.33 pr:     86.97, r:     260.91
Peak table: 192(sub) 192(all)
Best cell:   192 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.40    90.10    90.41 prim:     43.50, red:     174.02
UM TTTSOLUTION  1:   6 192(sub) 192(all), cF( 1,12)    5.56    5.59    5.60  90.40  90.10  90.41 pr:     43.50, r:     174.02
UM TTTSOLUTION  2:   7 186(sub) 192(all), tI(15, 7)    5.59    5.60   11.12  89.89  89.59  90.40 pr:    173.99, r:     347.98
UM TTTSOLUTION  3:   8 192(sub) 192(all), tI(18, 7)    8.78    8.85    5.60  89.65  89.78  90.15 pr:    217.52, r:     435.05
UM TTTSOLUTION  4:   9 188(sub) 192(all), oI(42, 4)    3.95    5.59   11.83  90.59  90.44  90.00 pr:    130.49, r:     260.99
UM TTTSOLUTION  5:  10 183(sub) 186(all), mC(14, 2)    6.85   11.78    6.87  90.45 109.55  89.87 pr:    260.91, r:     521.82
UM TTTSOLUTION  6:  11 183(sub) 174(all), hR( 9, 8)    3.95    3.94   19.42  90.09  90.35 120.33 pr:     86.97, r:     260.91
Peak table: 192(sub) 192(all)
Best cell:   192 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.40    90.10    90.41 prim:     43.50, red:     174.02
UM TTTSOLUTION  1:  12 192(sub) 192(all), cF( 1,12)    5.56    5.59    5.60  90.40  90.10  90.41 pr:     43.50, r:     174.02
UM TTTSOLUTION  2:  13 186(sub) 192(all), tI(15, 7)    5.59    5.60   11.12  89.89  89.59  90.40 pr:    173.99, r:     347.98
UM TTTSOLUTION  3:  14 192(sub) 192(all), tI(18, 7)    8.78    8.85    5.60  89.65  89.78  90.15 pr:    217.52, r:     435.05
UM TTTSOLUTION  4:  15 183(sub) 186(all), mC(14, 2)    6.85   11.78    6.87  90.45 109.55  89.87 pr:    260.91, r:     521.82
UM TTTSOLUTION  5:  16 179(sub) 178(all), tI(15, 7)    3.94    3.95   16.77  90.01  89.40  90.47 pr:    130.54, r:     261.09
UM TTTSOLUTION  6:  17 183(sub) 174(all), hR( 9, 8)    3.95    3.94   19.42  90.09  90.35 120.33 pr:     86.97, r:     260.91
Peak table: 192(sub) 192(all)
Best cell:   192 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.40    90.10    90.41 prim:     43.50, red:     174.02
UM TTTSOLUTION  1:  18 192(sub) 192(all), cF( 1,12)    5.56    5.59    5.60  90.40  90.10  90.41 pr:     43.50, r:     174.02
UM TTTSOLUTION  2:  19 186(sub) 192(all), tI(15, 7)    5.59    5.60   11.12  89.89  89.59  90.40 pr:    173.99, r:     347.98
UM TTTSOLUTION  3:  20 192(sub) 192(all), tI(18, 7)    8.78    8.85    5.60  89.65  89.78  90.15 pr:    217.52, r:     435.05
UM TTTSOLUTION  4:  21 183(sub) 186(all), mC(14, 2)    6.85   11.78    6.87  90.45 109.55  89.87 pr:    260.91, r:     521.82
UM TTTSOLUTION  5:  22 179(sub) 178(all), tI(15, 7)    3.94    3.95   16.77  90.01  89.40  90.47 pr:    130.54, r:     261.09
UM TTTSOLUTION  6:  23 183(sub) 174(all), hR( 9, 8)    3.95    3.94   19.42  90.09  90.35 120.33 pr:     86.97, r:     260.91
Peak table: 192(sub) 192(all)
Best cell:   192 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.40    90.10    90.41 prim:     43.50, red:     174.02
Make subset: 0.00001
Make T-vectors: 0.02243
Make unit cell: 0.08103
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
   UB - matrix:
       0.001415    0.005442   -0.006980   (  0.000013    0.000014    0.000009 )
      -0.006844    0.005141    0.002536   (  0.000062    0.000065    0.000042 )
       0.003427    0.002124    0.002232   (  0.000027    0.000028    0.000018 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.943(3)  3.943(3)       
      60.21(8)  60.59(8)  60.25(8)  
      V = 43.50(5) 
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
   UB - matrix:
       0.001415    0.005442   -0.006980   (  0.000004    0.000002    0.000005 )
      -0.006844    0.005141    0.002536   (  0.000004    0.000001    0.000004 )
       0.003427    0.002124    0.002232   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.943(3)  3.943(3)       
      60.21(8)  60.59(8)  60.25(8)  
      V = 43.50(5) 
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
   UB - matrix:
       0.001415    0.005442   -0.006980   (  0.000004    0.000002    0.000005 )
      -0.006844    0.005141    0.002536   (  0.000004    0.000001    0.000004 )
       0.003427    0.002124    0.002232   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.943(3)  3.943(3)       
      60.21(8)  60.59(8)  60.25(8)  
      V = 43.50(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
   UB - matrix:
       0.001415    0.005442   -0.006980   (  0.000004    0.000002    0.000005 )
      -0.006844    0.005141    0.002536   (  0.000004    0.000001    0.000004 )
       0.003427    0.002124    0.002232   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.943(3)  3.943(3)       
      60.21(8)  60.59(8)  60.25(8)  
      V = 43.50(5) 
   No constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 192 obs out of 192 (total:192,skipped:0) (100.00%)
    unit cell:
       5.559(3)  5.588(3)  5.603(2)       
      90.40(4)  90.10(4)  90.41(4)  
      V = 174.02(14) 
    unit cell:
       5.5830(6)  5.5830(6)  5.5830(6)       
      90.0       90.0       90.0       
      V = 174.02(3) 
   No constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 182 (total:182,skipped:0) (12.09%)
    unit cell:
       5.559(3)  5.588(3)  5.603(2)       
      90.40(4)  90.10(4)  90.41(4)  
      V = 174.02(14) 
    unit cell:
       5.5830(10)  5.5830(10)  5.5830(10)       
      90.0        90.0        90.0        
      V = 174.02(5) 
   No constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 182 (total:182,skipped:0) (12.09%)
    unit cell:
       5.559(3)  5.588(3)  5.603(2)       
      90.40(4)  90.10(4)  90.41(4)  
      V = 174.02(14) 
    unit cell:
       5.5830(10)  5.5830(10)  5.5830(10)       
      90.0        90.0        90.0        
      V = 174.02(5) 
   No constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000001    0.000003    0.000002 )
      -0.002154   -0.000851    0.003839   (  0.000001    0.000002    0.000002 )
       0.002830    0.002775    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 182 (total:182,skipped:0) (12.09%)
    unit cell:
       5.559(3)  5.588(3)  5.603(2)       
      90.40(4)  90.10(4)  90.41(4)  
      V = 174.02(14) 
    unit cell:
       5.5830(10)  5.5830(10)  5.5830(10)       
      90.0        90.0        90.0        
      V = 174.02(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 12.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 22.5%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 17.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 22.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 12.1%; starting indexation 12.1%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000005    0.000005    0.000003 )
      -0.002154   -0.000851    0.003839   (  0.000002    0.000002    0.000001 )
       0.002830    0.002775    0.002178   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000067    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000008    0.000008    0.000007   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000016   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000005    0.000005    0.000003 )
      -0.002154   -0.000851    0.003839   (  0.000002    0.000002    0.000001 )
       0.002830    0.002775    0.002178   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 182 (total:182,skipped:0) (12.09%)
    unit cell:
       5.559(4)  5.588(5)  5.603(2)       
      90.40(5)  90.10(4)  90.41(6)  
      V = 174.0(2) 
    unit cell:
       5.5830(10)  5.5830(10)  5.5830(10)       
      90.0        90.0        90.0        
      V = 174.02(5) 
   No constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000005    0.000005    0.000003 )
      -0.002154   -0.000851    0.003839   (  0.000002    0.000002    0.000001 )
       0.002830    0.002775    0.002178   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000067    0.000008   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000008    0.000008    0.000007   (  0.000000    0.000000    0.000000 )
      -0.000003    0.000007    0.000016   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003428   -0.000769   (  0.000005    0.000005    0.000003 )
      -0.002154   -0.000851    0.003839   (  0.000002    0.000002    0.000001 )
       0.002830    0.002775    0.002178   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 182 (total:182,skipped:0) (12.09%)
    unit cell:
       5.559(4)  5.588(5)  5.603(2)       
      90.40(5)  90.10(4)  90.41(6)  
      V = 174.0(2) 
    unit cell:
       5.5830(10)  5.5830(10)  5.5830(10)       
      90.0        90.0        90.0        
      V = 174.02(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:46 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:46 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: 779 peaks in the peak location table
779 peak locations are merged to 188 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 188 unindexed peaks to the CrysAlis peak table (188 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:46 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
212 peak differences on 113 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 1726738606!
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:   1 212(sub) 212(all), cF( 1,12)    5.59    5.56    5.60  90.12  90.42  90.38 pr:     43.54, r:     174.14
UM TTTSOLUTION  2:   2 192(sub) 212(all), tI(18, 7)   11.85   11.83    5.59  89.42  90.01  90.43 pr:    391.66, r:     783.31
UM TTTSOLUTION  3:   3 206(sub) 212(all), oP(32, 3)    3.95    5.59   11.83  89.42  89.57  89.96 pr:    261.26, r:     261.26
UM TTTSOLUTION  4:   4 198(sub) 212(all), mI(27, 2)    9.62    3.96   11.90  90.33 105.94  90.16 pr:    217.74, r:     435.48
UM TTTSOLUTION  5:   5 205(sub) 208(all), tI(15, 7)    3.93    3.96   16.80  89.79  89.62  89.66 pr:    130.58, r:     261.15
UM TTTSOLUTION  6:   6 212(sub) 202(all), mC(37, 2)   13.09    3.96    6.82  90.02  99.46  89.60 pr:    174.14, r:     348.28
UM TTTSOLUTION  7:   7 200(sub) 184(all), hR( 9, 8)    3.95    3.97   19.24  89.82  90.34 120.08 pr:     87.09, r:     261.26
Peak table: 212(sub) 212(all)
Best cell:   212 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.12    90.42    90.38 prim:     43.54, red:     174.14
UM TTTSOLUTION  1:   8 212(sub) 212(all), cF( 1,12)    5.59    5.56    5.60  90.12  90.42  90.38 pr:     43.54, r:     174.14
UM TTTSOLUTION  2:   9 192(sub) 212(all), tI(18, 7)   11.85   11.83    5.59  89.42  90.01  90.43 pr:    391.66, r:     783.31
UM TTTSOLUTION  3:  10 206(sub) 212(all), oP(32, 3)    3.95    5.59   11.83  89.42  89.57  89.96 pr:    261.26, r:     261.26
UM TTTSOLUTION  4:  11 198(sub) 212(all), mI(27, 2)    9.62    3.96   11.90  90.33 105.94  90.16 pr:    217.74, r:     435.48
UM TTTSOLUTION  5:  12 205(sub) 208(all), tI(15, 7)    3.93    3.96   16.80  89.79  89.62  89.66 pr:    130.58, r:     261.15
UM TTTSOLUTION  6:  13 212(sub) 202(all), mC(37, 2)   13.09    3.96    6.82  90.02  99.46  89.60 pr:    174.14, r:     348.28
UM TTTSOLUTION  7:  14 200(sub) 184(all), hR( 9, 8)    3.95    3.97   19.24  89.82  90.34 120.08 pr:     87.09, r:     261.26
Peak table: 212(sub) 212(all)
Best cell:   212 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.12    90.42    90.38 prim:     43.54, red:     174.14
UM TTTSOLUTION  1:  15 212(sub) 212(all), cF( 1,12)    5.59    5.56    5.60  90.12  90.42  90.38 pr:     43.54, r:     174.14
UM TTTSOLUTION  2:  16 192(sub) 212(all), tI(18, 7)   11.85   11.83    5.59  89.42  90.01  90.43 pr:    391.66, r:     783.31
UM TTTSOLUTION  3:  17 206(sub) 212(all), oP(32, 3)    3.95    5.59   11.83  89.42  89.57  89.96 pr:    261.26, r:     261.26
UM TTTSOLUTION  4:  18 198(sub) 212(all), mI(27, 2)    9.62    3.96   11.90  90.33 105.94  90.16 pr:    217.74, r:     435.48
UM TTTSOLUTION  5:  19 205(sub) 208(all), tI(15, 7)    3.93    3.96   16.80  89.79  89.62  89.66 pr:    130.58, r:     261.15
UM TTTSOLUTION  6:  20 212(sub) 202(all), mC(37, 2)   13.09    3.96    6.82  90.02  99.46  89.60 pr:    174.14, r:     348.28
UM TTTSOLUTION  7:  21 200(sub) 184(all), hR( 9, 8)    3.95    3.97   19.24  89.82  90.34 120.08 pr:     87.09, r:     261.26
Peak table: 212(sub) 212(all)
Best cell:   212 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.12    90.42    90.38 prim:     43.54, red:     174.14
UM TTTSOLUTION  1:  22 212(sub) 212(all), cF( 1,12)    5.59    5.56    5.60  90.12  90.42  90.38 pr:     43.54, r:     174.14
UM TTTSOLUTION  2:  23 212(sub) 212(all), hP(12, 9)    3.93    3.94    9.71  90.13  89.50 119.77 pr:    130.61, r:     130.61
UM TTTSOLUTION  3:  24 212(sub) 212(all), tI(18, 7)    8.80    8.84    5.59  89.48  89.77  90.35 pr:    217.68, r:     435.35
UM TTTSOLUTION  4:  25 192(sub) 212(all), tI(18, 7)   11.85   11.83    5.59  89.42  90.01  90.43 pr:    391.66, r:     783.31
UM TTTSOLUTION  5:  26 205(sub) 212(all), oC(23, 4)    7.91   11.20    3.93  89.62  89.65  89.78 pr:    174.16, r:     348.32
UM TTTSOLUTION  6:  27 205(sub) 192(all), oI(42, 4)    3.93    6.85   19.42  90.14  90.50  89.89 pr:    261.24, r:     522.49
UM TTTSOLUTION  7:  28 200(sub) 184(all), hR( 9, 8)    3.95    3.97   19.24  89.82  90.34 120.08 pr:     87.09, r:     261.26
Peak table: 212(sub) 212(all)
Best cell:   212 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.12    90.42    90.38 prim:     43.54, red:     174.14
Make subset: 0.00001
Make T-vectors: 0.02344
Make unit cell: 0.06975
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 212 obs out of 212 (total:212,skipped:0) (100.00%)
   UB - matrix:
      -0.001412    0.006978   -0.005441   (  0.000005    0.000005    0.000003 )
       0.006842   -0.002536   -0.005142   (  0.000002    0.000002    0.000001 )
      -0.003420   -0.002238   -0.002123   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.942(3)  3.943(3)       
      60.23(8)  60.23(8)  60.61(9)  
      V = 43.54(5) 
UB fit with 212 obs out of 212 (total:212,skipped:0) (100.00%)
   UB - matrix:
      -0.001412    0.006978   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002536   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003420   -0.002238   -0.002123   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.942(3)  3.943(3)       
      60.23(8)  60.23(8)  60.61(9)  
      V = 43.54(5) 
UB fit with 212 obs out of 212 (total:212,skipped:0) (100.00%)
   UB - matrix:
      -0.001412    0.006978   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002536   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003420   -0.002238   -0.002123   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.942(3)  3.943(3)       
      60.23(8)  60.23(8)  60.61(9)  
      V = 43.54(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 212 obs out of 212 (total:212,skipped:0) (100.00%)
   UB - matrix:
      -0.001412    0.006978   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002536   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003420   -0.002238   -0.002123   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.930(3)  3.942(3)  3.943(3)       
      60.23(8)  60.23(8)  60.61(9)  
      V = 43.54(5) 
   No constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 212 obs out of 212 (total:212,skipped:0) (100.00%)
    unit cell:
       5.593(3)  5.559(3)  5.601(2)       
      90.12(4)  90.42(4)  90.38(4)  
      V = 174.14(14) 
    unit cell:
       5.5843(6)  5.5843(6)  5.5843(6)       
      90.0       90.0       90.0       
      V = 174.14(3) 
   No constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 188 (total:188,skipped:0) (11.70%)
    unit cell:
       5.593(3)  5.559(3)  5.601(2)       
      90.12(4)  90.42(4)  90.38(4)  
      V = 174.14(14) 
    unit cell:
       5.5843(10)  5.5843(10)  5.5843(10)       
      90.0        90.0        90.0        
      V = 174.14(5) 
   No constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 188 (total:188,skipped:0) (11.70%)
    unit cell:
       5.593(3)  5.559(3)  5.601(2)       
      90.12(4)  90.42(4)  90.38(4)  
      V = 174.14(14) 
    unit cell:
       5.5843(10)  5.5843(10)  5.5843(10)       
      90.0        90.0        90.0        
      V = 174.14(5) 
   No constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002783    0.000768   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002829   -0.002181   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 22 obs out of 188 (total:188,skipped:0) (11.70%)
    unit cell:
       5.593(3)  5.559(3)  5.601(2)       
      90.12(4)  90.42(4)  90.38(4)  
      V = 174.14(14) 
    unit cell:
       5.5843(10)  5.5843(10)  5.5843(10)       
      90.0        90.0        90.0        
      V = 174.14(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.6%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 17.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 17.6%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
 New detector origin: x=390.146 y=191.831 (100.0% indexed)
FINDCENTERHKLSHIFT INFO: indexation on full set 100.0%; starting indexation 10.6%
FINDCENTERHKLSHIFT INFO: final x, y: 390.15, 191.83

? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
    unit cell:
        2(10)  2(15)   2(8)        
      120(6)  56(5)  153(17) 
      V = -3(2) 
? singular matrix (pChInv2ODX_CRY in module CRY)
UB fit with 188 obs out of 188 (total:188,skipped:0) (100.00%)
    unit cell:
        2(10)  2(15)   2(8)        
      120(6)  56(5)  153(17) 
      V = -3(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:47 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:47 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: 791 peaks in the peak location table
791 peak locations are merged to 190 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 190 unindexed peaks to the CrysAlis peak table (190 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:47 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
202 peak differences on 115 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 1726738607!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 188(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.41  90.41 pr:     43.49, r:     173.95
UM TTTSOLUTION  2:   2 181(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.50 119.74 pr:    130.56, r:     130.56
UM TTTSOLUTION  3:   3 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.79  89.71  89.62 pr:    173.98, r:     173.98
UM TTTSOLUTION  4:   4 181(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.72 105.98  90.50 pr:    217.60, r:     435.19
UM TTTSOLUTION  5:   5 202(sub) 194(all), mI(37, 2)    7.91    3.93   17.25  89.70 103.05  89.71 pr:    260.97, r:     521.95
UM TTTSOLUTION  6:   6 202(sub) 180(all), hR( 9, 8)    3.95    3.94   19.42  90.11  90.36 120.31 pr:     87.01, r:     261.04
Peak table: 202(sub) 202(all)
Best cell:   188 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.41    90.41 prim:     43.49, red:     173.95
UM TTTSOLUTION  1:   7 188(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.41  90.41 pr:     43.49, r:     173.95
UM TTTSOLUTION  2:   8 181(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.50 119.74 pr:    130.56, r:     130.56
UM TTTSOLUTION  3:   9 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.79  89.71  89.62 pr:    173.98, r:     173.98
UM TTTSOLUTION  4:  10 181(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.72 105.98  90.50 pr:    217.60, r:     435.19
UM TTTSOLUTION  5:  11 202(sub) 194(all), mI(37, 2)    7.91    3.93   17.25  89.70 103.05  89.71 pr:    260.97, r:     521.95
UM TTTSOLUTION  6:  12 202(sub) 180(all), hR( 9, 8)    3.95    3.94   19.42  90.11  90.36 120.31 pr:     87.01, r:     261.04
Peak table: 202(sub) 202(all)
Best cell:   188 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.41    90.41 prim:     43.49, red:     173.95
UM TTTSOLUTION  1:  13 188(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.41  90.41 pr:     43.49, r:     173.95
UM TTTSOLUTION  2:  14 181(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.50 119.74 pr:    130.56, r:     130.56
UM TTTSOLUTION  3:  15 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.79  89.71  89.62 pr:    173.98, r:     173.98
UM TTTSOLUTION  4:  16 181(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.72 105.98  90.50 pr:    217.60, r:     435.19
UM TTTSOLUTION  5:  17 202(sub) 194(all), mI(37, 2)    7.91    3.93   17.25  89.70 103.05  89.71 pr:    260.97, r:     521.95
UM TTTSOLUTION  6:  18 202(sub) 180(all), hR( 9, 8)    3.95    3.94   19.42  90.11  90.36 120.31 pr:     87.01, r:     261.04
Peak table: 202(sub) 202(all)
Best cell:   188 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.41    90.41 prim:     43.49, red:     173.95
UM TTTSOLUTION  1:  19 188(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.41  90.41 pr:     43.49, r:     173.95
UM TTTSOLUTION  2:  20 181(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.50 119.74 pr:    130.56, r:     130.56
UM TTTSOLUTION  3:  21 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.79  89.71  89.62 pr:    173.98, r:     173.98
UM TTTSOLUTION  4:  22 181(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.72 105.98  90.50 pr:    217.60, r:     435.19
UM TTTSOLUTION  5:  23 202(sub) 194(all), mI(37, 2)    7.91    3.93   17.25  89.70 103.05  89.71 pr:    260.97, r:     521.95
UM TTTSOLUTION  6:  24 202(sub) 180(all), hR( 9, 8)    3.95    3.94   19.42  90.11  90.36 120.31 pr:     87.01, r:     261.04
Peak table: 202(sub) 202(all)
Best cell:   188 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.41    90.41 prim:     43.49, red:     173.95
Make subset: 0.00000
Make T-vectors: 0.02096
Make unit cell: 0.08096
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001416    0.006982   -0.005441   ( 168828.850107   641549.630405   405189.240256 )
       0.006843   -0.002536   -0.005142   ( 663736.419934   2522198.395751   1592967.407843 )
      -0.003425   -0.002236   -0.002125   ( 231761.396889   880693.308178   556227.352534 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.941(3)  3.942(3)       
      60.22(8)  60.25(9)  60.61(9)  
      V = 43.51(5) 
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001415    0.006981   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002535   -0.005142   (  0.000004    0.000005    0.000001 )
      -0.003424   -0.002236   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.941(3)  3.942(3)       
      60.22(8)  60.25(9)  60.61(9)  
      V = 43.51(5) 
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001415    0.006981   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002535   -0.005142   (  0.000004    0.000005    0.000001 )
      -0.003424   -0.002236   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.941(3)  3.942(3)       
      60.22(8)  60.25(9)  60.61(9)  
      V = 43.51(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001415    0.006981   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002535   -0.005142   (  0.000004    0.000005    0.000001 )
      -0.003424   -0.002236   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.941(3)  3.942(3)       
      60.22(8)  60.25(9)  60.61(9)  
      V = 43.51(5) 
   No constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
    unit cell:
       5.589(3)  5.559(3)  5.601(3)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.03(15) 
    unit cell:
       5.5831(6)  5.5831(6)  5.5831(6)       
      90.0       90.0       90.0       
      V = 174.03(3) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
    unit cell:
       5.589(3)  5.559(3)  5.601(3)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.03(15) 
    unit cell:
       5.5831(6)  5.5831(6)  5.5831(6)       
      90.0       90.0       90.0       
      V = 174.03(3) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
    unit cell:
       5.589(3)  5.559(3)  5.601(3)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.03(15) 
    unit cell:
       5.5831(6)  5.5831(6)  5.5831(6)       
      90.0       90.0       90.0       
      V = 174.03(3) 
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003428    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 190 obs out of 190 (total:190,skipped:0) (100.00%)
    unit cell:
       5.589(3)  5.559(3)  5.601(3)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.03(15) 
    unit cell:
       5.5831(6)  5.5831(6)  5.5831(6)       
      90.0       90.0       90.0       
      V = 174.03(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:48 2024)
*******************************************************************************************************

Bravais lattice type: F

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:48 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: 800 peaks in the peak location table
800 peak locations are merged to 191 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 191 unindexed peaks to the CrysAlis peak table (191 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
202 peak differences on 116 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 1726738608!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 186(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.40  90.39 pr:     43.49, r:     173.96
UM TTTSOLUTION  2:   2 182(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.11  89.50 119.74 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:   3 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.80  89.72  89.64 pr:    173.91, r:     173.91
UM TTTSOLUTION  4:   4 182(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.73 105.98  90.50 pr:    217.57, r:     435.14
UM TTTSOLUTION  5:   5 202(sub) 192(all), mI(37, 2)    7.91    3.93   17.25  89.71 103.06  89.72 pr:    260.87, r:     521.74
UM TTTSOLUTION  6:   6 202(sub) 182(all), hR( 9, 8)    3.95    3.94   19.35  90.32  90.36 120.12 pr:     86.98, r:     260.94
Peak table: 202(sub) 202(all)
Best cell:   186 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.40    90.39 prim:     43.49, red:     173.96
UM TTTSOLUTION  1:   7 186(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.40  90.39 pr:     43.49, r:     173.96
UM TTTSOLUTION  2:   8 182(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.11  89.50 119.74 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:   9 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.80  89.72  89.64 pr:    173.91, r:     173.91
UM TTTSOLUTION  4:  10 182(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.73 105.98  90.50 pr:    217.57, r:     435.14
UM TTTSOLUTION  5:  11 202(sub) 192(all), mI(37, 2)    7.91    3.93   17.25  89.71 103.06  89.72 pr:    260.87, r:     521.74
UM TTTSOLUTION  6:  12 202(sub) 182(all), hR( 9, 8)    3.95    3.94   19.35  90.32  90.36 120.12 pr:     86.98, r:     260.94
Peak table: 202(sub) 202(all)
Best cell:   186 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.40    90.39 prim:     43.49, red:     173.96
UM TTTSOLUTION  1:  13 186(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.40  90.39 pr:     43.49, r:     173.96
UM TTTSOLUTION  2:  14 182(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.11  89.50 119.74 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:  15 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.80  89.72  89.64 pr:    173.91, r:     173.91
UM TTTSOLUTION  4:  16 182(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.73 105.98  90.50 pr:    217.57, r:     435.14
UM TTTSOLUTION  5:  17 202(sub) 192(all), mI(37, 2)    7.91    3.93   17.25  89.71 103.06  89.72 pr:    260.87, r:     521.74
UM TTTSOLUTION  6:  18 202(sub) 182(all), hR( 9, 8)    3.95    3.94   19.35  90.32  90.36 120.12 pr:     86.98, r:     260.94
Peak table: 202(sub) 202(all)
Best cell:   186 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.40    90.39 prim:     43.49, red:     173.96
UM TTTSOLUTION  1:  19 186(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.40  90.39 pr:     43.49, r:     173.96
UM TTTSOLUTION  2:  20 182(sub) 202(all), hP(12, 9)    3.93    3.94    9.71  90.11  89.50 119.74 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:  21 202(sub) 202(all), oP(32, 3)    3.93    5.60    7.91  89.80  89.72  89.64 pr:    173.91, r:     173.91
UM TTTSOLUTION  4:  22 182(sub) 200(all), mI(27, 2)    9.71    3.93   11.87  89.73 105.98  90.50 pr:    217.57, r:     435.14
UM TTTSOLUTION  5:  23 202(sub) 192(all), mI(37, 2)    7.91    3.93   17.25  89.71 103.06  89.72 pr:    260.87, r:     521.74
UM TTTSOLUTION  6:  24 202(sub) 182(all), hR( 9, 8)    3.95    3.94   19.35  90.32  90.36 120.12 pr:     86.98, r:     260.94
Peak table: 202(sub) 202(all)
Best cell:   186 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.40    90.39 prim:     43.49, red:     173.96
Make subset: 0.00001
Make T-vectors: 0.02708
Make unit cell: 0.12793
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001417    0.006983   -0.005442   (  0.000003    0.000001    0.000002 )
       0.006843   -0.002536   -0.005142   (  0.000002    0.000001    0.000002 )
      -0.003425   -0.002235   -0.002124   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.941(3)  3.942(3)       
      60.22(8)  60.26(8)  60.60(8)  
      V = 43.49(5) 
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001416    0.006982   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006844   -0.002537   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003425   -0.002235   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.941(3)  3.942(3)       
      60.22(8)  60.26(8)  60.60(8)  
      V = 43.49(5) 
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001416    0.006982   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006844   -0.002537   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003425   -0.002235   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.941(3)  3.942(3)       
      60.22(8)  60.26(8)  60.60(8)  
      V = 43.49(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001416    0.006982   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006844   -0.002537   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003425   -0.002235   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.927(3)  3.941(3)  3.942(3)       
      60.22(8)  60.26(8)  60.60(8)  
      V = 43.49(5) 
   No constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
    unit cell:
       5.588(3)  5.559(3)  5.601(2)       
      90.12(4)  90.40(4)  90.40(4)  
      V = 173.96(14) 
    unit cell:
       5.5824(6)  5.5824(6)  5.5824(6)       
      90.0       90.0       90.0       
      V = 173.96(3) 
   No constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.886372 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.738365 )
       0.000000    0.000000    0.000488   ( 922.886372   2334.738365   6603.637320 )
   Constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 191 (total:191,skipped:0) (12.04%)
    unit cell:
       5.588(3)  5.559(3)  5.601(2)       
      90.12(4)  90.40(4)  90.40(4)  
      V = 173.96(14) 
    unit cell:
       5.5824(5)  5.5824(5)  5.5824(5)       
      90.0       90.0       90.0       
      V = 173.96(3) 
   No constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.886372 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.738365 )
       0.000000    0.000000    0.000488   ( 922.886372   2334.738365   6603.637320 )
   Constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 191 (total:191,skipped:0) (12.04%)
    unit cell:
       5.588(3)  5.559(3)  5.601(2)       
      90.12(4)  90.40(4)  90.40(4)  
      V = 173.96(14) 
    unit cell:
       5.5824(5)  5.5824(5)  5.5824(5)       
      90.0       90.0       90.0       
      V = 173.96(3) 
   No constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.886372 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.738365 )
       0.000000    0.000000    0.000488   ( 922.886372   2334.738365   6603.637320 )
   Constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000003    0.000001    0.000002 )
       0.000851    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002775   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 191 (total:191,skipped:0) (12.04%)
    unit cell:
       5.588(3)  5.559(3)  5.601(2)       
      90.12(4)  90.40(4)  90.40(4)  
      V = 173.96(14) 
    unit cell:
       5.5824(5)  5.5824(5)  5.5824(5)       
      90.0       90.0       90.0       
      V = 173.96(3) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 17.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
 New detector origin: x=388.152 y=193.605 (18.8% indexed)
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 18.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 20.9%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 23.0%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 11.5%; starting indexation 11.0%
FINDCENTERHKLSHIFT INFO: final x, y: 388.15, 193.60

   No constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000008    0.000013    0.000007 )
       0.000851    0.002153   -0.003839   (  0.000006    0.000010    0.000005 )
      -0.002775   -0.002830   -0.002180   (  0.000007    0.000012    0.000006 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.797588 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.513757 )
       0.000000    0.000000    0.000488   ( 922.797588   2334.513757   6603.002034 )
   Constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000008    0.000013    0.000007 )
       0.000851    0.002153   -0.003839   (  0.000006    0.000010    0.000005 )
      -0.002775   -0.002830   -0.002180   (  0.000007    0.000012    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 191 (total:191,skipped:0) (12.04%)
    unit cell:
       5.588(12)  5.559(11)  5.601(9)       
      90.12(15)  90.40(15)  90.40(17) 
      V = 174.0(6) 
    unit cell:
       5.5824(5)  5.5824(5)  5.5824(5)       
      90.0       90.0       90.0       
      V = 173.96(3) 
   No constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000008    0.000013    0.000007 )
       0.000851    0.002153   -0.003839   (  0.000006    0.000010    0.000005 )
      -0.002775   -0.002830   -0.002180   (  0.000007    0.000012    0.000006 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.797588 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.513757 )
       0.000000    0.000000    0.000488   ( 922.797588   2334.513757   6603.002034 )
   Constraint
   UB - matrix:
      -0.003429    0.002783    0.000770   (  0.000008    0.000013    0.000007 )
       0.000851    0.002153   -0.003839   (  0.000006    0.000010    0.000005 )
      -0.002775   -0.002830   -0.002180   (  0.000007    0.000012    0.000006 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 191 (total:191,skipped:0) (12.04%)
    unit cell:
       5.588(12)  5.559(11)  5.601(9)       
      90.12(15)  90.40(15)  90.40(17) 
      V = 174.0(6) 
    unit cell:
       5.5824(5)  5.5824(5)  5.5824(5)       
      90.0       90.0       90.0       
      V = 173.96(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:48 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:48 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: 807 peaks in the peak location table
807 peak locations are merged to 192 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 192 unindexed peaks to the CrysAlis peak table (192 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:48 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
202 peak differences on 117 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 1726738608!
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:   1 190(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.42  90.40 pr:     43.51, r:     174.03
UM TTTSOLUTION  2:   2 202(sub) 202(all), hP(12, 9)    3.94    3.94    9.68  90.31  89.30 119.77 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:   3 181(sub) 202(all), tI(18, 7)    8.78    8.85    5.60  89.61  89.75  90.13 pr:    217.65, r:     435.31
UM TTTSOLUTION  4:   4 202(sub) 202(all), oP(32, 3)    3.94    5.59    7.90  90.00  89.56  89.43 pr:    173.98, r:     173.98
UM TTTSOLUTION  5:   5 181(sub) 202(all), aP(44, 0)    6.84    7.86    8.85 102.35  97.54 106.56 pr:    435.45, r:     435.45
UM TTTSOLUTION  6:   6 190(sub) 202(all), aP(31, 0)    7.85    8.81    8.84  72.64  77.61  63.82 pr:    521.83, r:     521.83
UM TTTSOLUTION  7:   7 202(sub) 194(all), mI(39, 2)    9.68    3.94   16.29  89.92 101.40  89.30 pr:    304.51, r:     609.01
Peak table: 202(sub) 202(all)
Best cell:   190 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.42    90.40 prim:     43.51, red:     174.03
UM TTTSOLUTION  1:   8 190(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.42  90.40 pr:     43.51, r:     174.03
UM TTTSOLUTION  2:   9 202(sub) 202(all), hP(12, 9)    3.94    3.94    9.68  90.31  89.30 119.77 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:  10 181(sub) 202(all), tI(18, 7)    8.78    8.85    5.60  89.61  89.75  90.13 pr:    217.65, r:     435.31
UM TTTSOLUTION  4:  11 202(sub) 202(all), oP(32, 3)    3.94    5.59    7.90  90.00  89.56  89.43 pr:    173.98, r:     173.98
UM TTTSOLUTION  5:  12 181(sub) 202(all), aP(44, 0)    6.84    7.86    8.85 102.35  97.54 106.56 pr:    435.45, r:     435.45
UM TTTSOLUTION  6:  13 190(sub) 202(all), aP(31, 0)    7.85    8.81    8.84  72.64  77.61  63.82 pr:    521.83, r:     521.83
UM TTTSOLUTION  7:  14 202(sub) 194(all), mI(39, 2)    9.68    3.94   16.29  89.92 101.40  89.30 pr:    304.51, r:     609.01
Peak table: 202(sub) 202(all)
Best cell:   190 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.42    90.40 prim:     43.51, red:     174.03
UM TTTSOLUTION  1:  15 190(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.42  90.40 pr:     43.51, r:     174.03
UM TTTSOLUTION  2:  16 202(sub) 202(all), hP(12, 9)    3.94    3.94    9.68  90.31  89.30 119.77 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:  17 181(sub) 202(all), tI(18, 7)    8.78    8.85    5.60  89.61  89.75  90.13 pr:    217.65, r:     435.31
UM TTTSOLUTION  4:  18 202(sub) 202(all), oP(32, 3)    3.94    5.59    7.90  90.00  89.56  89.43 pr:    173.98, r:     173.98
UM TTTSOLUTION  5:  19 181(sub) 202(all), aP(44, 0)    6.84    7.86    8.85 102.35  97.54 106.56 pr:    435.45, r:     435.45
UM TTTSOLUTION  6:  20 190(sub) 202(all), aP(31, 0)    7.85    8.81    8.84  72.64  77.61  63.82 pr:    521.83, r:     521.83
UM TTTSOLUTION  7:  21 202(sub) 194(all), mI(39, 2)    9.68    3.94   16.29  89.92 101.40  89.30 pr:    304.51, r:     609.01
Peak table: 202(sub) 202(all)
Best cell:   190 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.42    90.40 prim:     43.51, red:     174.03
UM TTTSOLUTION  1:  22 190(sub) 202(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.42  90.40 pr:     43.51, r:     174.03
UM TTTSOLUTION  2:  23 202(sub) 202(all), hP(12, 9)    3.94    3.94    9.68  90.31  89.30 119.77 pr:    130.54, r:     130.54
UM TTTSOLUTION  3:  24 181(sub) 202(all), tI(18, 7)    8.78    8.85    5.60  89.61  89.75  90.13 pr:    217.65, r:     435.31
UM TTTSOLUTION  4:  25 202(sub) 202(all), oP(32, 3)    3.94    5.59    7.90  90.00  89.56  89.43 pr:    173.98, r:     173.98
UM TTTSOLUTION  5:  26 181(sub) 202(all), aP(44, 0)    6.84    7.86    8.85 102.35  97.54 106.56 pr:    435.45, r:     435.45
UM TTTSOLUTION  6:  27 190(sub) 202(all), aP(31, 0)    7.85    8.81    8.84  72.64  77.61  63.82 pr:    521.83, r:     521.83
UM TTTSOLUTION  7:  28 202(sub) 194(all), mI(39, 2)    9.68    3.94   16.29  89.92 101.40  89.30 pr:    304.51, r:     609.01
Peak table: 202(sub) 202(all)
Best cell:   190 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.42    90.40 prim:     43.51, red:     174.03
Make subset: 0.00002
Make T-vectors: 0.02766
Make unit cell: 0.08456
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001413    0.006980   -0.005441   (  0.000008    0.000013    0.000007 )
       0.006842   -0.002535   -0.005142   (  0.000006    0.000010    0.000005 )
      -0.003423   -0.002237   -0.002124   (  0.000007    0.000012    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.942(3)  3.942(3)       
      60.23(8)  60.25(8)  60.62(8)  
      V = 43.52(5) 
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001413    0.006979   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002535   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003423   -0.002236   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.942(3)  3.942(3)       
      60.23(8)  60.25(8)  60.62(8)  
      V = 43.52(5) 
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001413    0.006979   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002535   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003423   -0.002236   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.942(3)  3.942(3)       
      60.23(8)  60.25(8)  60.62(8)  
      V = 43.52(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
   UB - matrix:
      -0.001413    0.006979   -0.005441   (  0.000004    0.000005    0.000002 )
       0.006842   -0.002535   -0.005142   (  0.000004    0.000004    0.000001 )
      -0.003423   -0.002236   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.942(3)  3.942(3)       
      60.23(8)  60.25(8)  60.62(8)  
      V = 43.52(5) 
   No constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 202 obs out of 202 (total:202,skipped:0) (100.00%)
    unit cell:
       5.591(3)  5.559(3)  5.602(2)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.07(14) 
    unit cell:
       5.5835(6)  5.5835(6)  5.5835(6)       
      90.0       90.0       90.0       
      V = 174.07(3) 
   No constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.797588 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.513757 )
       0.000000    0.000000    0.000488   ( 922.797588   2334.513757   6603.002034 )
   Constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 192 (total:192,skipped:0) (11.98%)
    unit cell:
       5.591(3)  5.559(3)  5.602(2)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.07(14) 
    unit cell:
       5.5835(5)  5.5835(5)  5.5835(5)       
      90.0       90.0       90.0       
      V = 174.07(3) 
   No constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.797588 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.513757 )
       0.000000    0.000000    0.000488   ( 922.797588   2334.513757   6603.002034 )
   Constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 192 (total:192,skipped:0) (11.98%)
    unit cell:
       5.591(3)  5.559(3)  5.602(2)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.07(14) 
    unit cell:
       5.5835(5)  5.5835(5)  5.5835(5)       
      90.0       90.0       90.0       
      V = 174.07(3) 
   No constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   922.797588 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2334.513757 )
       0.000000    0.000000    0.000488   ( 922.797588   2334.513757   6603.002034 )
   Constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 192 (total:192,skipped:0) (11.98%)
    unit cell:
       5.591(3)  5.559(3)  5.602(2)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.07(14) 
    unit cell:
       5.5835(5)  5.5835(5)  5.5835(5)       
      90.0       90.0       90.0       
      V = 174.07(3) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.9%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 16.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 16.1%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 18.8%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 10.9%; starting indexation 10.9%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 192 (total:192,skipped:0) (12.50%)
    unit cell:
       5.591(3)  5.559(3)  5.602(2)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.07(14) 
    unit cell:
       5.583(3)  5.583(3)  5.583(3)       
      90.0      90.0      90.0      
      V = 174.07(16) 
   No constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003427    0.002783    0.000769   (  0.000003    0.000001    0.000002 )
       0.000850    0.002153   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002774   -0.002830   -0.002180   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 192 (total:192,skipped:0) (12.50%)
    unit cell:
       5.591(3)  5.559(3)  5.602(2)       
      90.12(4)  90.42(4)  90.40(4)  
      V = 174.07(14) 
    unit cell:
       5.583(3)  5.583(3)  5.583(3)       
      90.0      90.0      90.0      
      V = 174.07(16) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:49 2024)
*******************************************************************************************************

Bravais lattice type: P

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:49 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: 831 peaks in the peak location table
831 peak locations are merged to 198 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 198 unindexed peaks to the CrysAlis peak table (198 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:49 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
214 peak differences on 120 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 1726738609!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 207(sub) 214(all), cF( 1,12)    5.58    5.56    5.60  90.12  90.39  90.42 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:   2 208(sub) 214(all), hP(12, 9)    3.93    3.94    9.71  90.08  89.57 119.73 pr:    130.41, r:     130.41
UM TTTSOLUTION  3:   3 208(sub) 214(all), oP(32, 3)    3.93    5.60    7.91  89.80  89.73  89.65 pr:    173.88, r:     173.88
UM TTTSOLUTION  4:   4 203(sub) 212(all), mI(27, 2)    9.67    3.94   11.85  89.60 105.78  90.70 pr:    217.36, r:     434.71
UM TTTSOLUTION  5:   5 195(sub) 210(all), mI(39, 2)    7.90    5.59   12.44  89.46 108.10  90.02 pr:    260.76, r:     521.53
UM TTTSOLUTION  6:   6 202(sub) 204(all), mI(39, 2)    9.67    3.94   16.32  89.84 101.98  89.65 pr:    304.15, r:     608.31
UM TTTSOLUTION  7:   7 214(sub) 194(all), hR( 9, 8)    3.95    3.94   19.41  90.09  90.34 120.34 pr:     86.92, r:     260.76
Peak table: 214(sub) 214(all)
Best cell:   207 indexed, Niggli cF( 1,12):     5.58     5.56     5.60    90.12    90.39    90.42 prim:     43.46, red:     173.84
UM TTTSOLUTION  1:   8 207(sub) 214(all), cF( 1,12)    5.58    5.56    5.60  90.12  90.39  90.42 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:   9 208(sub) 214(all), hP(12, 9)    3.93    3.94    9.71  90.08  89.57 119.73 pr:    130.41, r:     130.41
UM TTTSOLUTION  3:  10 205(sub) 214(all), tI(15, 7)    5.56    5.59   11.20  89.61  89.87  90.42 pr:    173.87, r:     347.73
UM TTTSOLUTION  4:  11 184(sub) 214(all), tI(18, 7)    8.83    8.85    5.56  89.63  89.75  90.42 pr:    217.23, r:     434.46
UM TTTSOLUTION  5:  12 195(sub) 210(all), mI(39, 2)    7.90    5.59   12.44  89.46 108.10  90.02 pr:    260.76, r:     521.53
UM TTTSOLUTION  6:  13 202(sub) 204(all), mI(39, 2)    9.67    3.94   16.32  89.84 101.98  89.65 pr:    304.15, r:     608.31
UM TTTSOLUTION  7:  14 214(sub) 194(all), hR( 9, 8)    3.95    3.94   19.41  90.09  90.34 120.34 pr:     86.92, r:     260.76
Peak table: 214(sub) 214(all)
Best cell:   207 indexed, Niggli cF( 1,12):     5.58     5.56     5.60    90.12    90.39    90.42 prim:     43.46, red:     173.84
UM TTTSOLUTION  1:  15 207(sub) 214(all), cF( 1,12)    5.58    5.56    5.60  90.12  90.39  90.42 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:  16 208(sub) 214(all), hP(12, 9)    3.93    3.94    9.71  90.08  89.57 119.73 pr:    130.41, r:     130.41
UM TTTSOLUTION  3:  17 205(sub) 214(all), tI(15, 7)    5.56    5.59   11.20  89.61  89.87  90.42 pr:    173.87, r:     347.73
UM TTTSOLUTION  4:  18 184(sub) 214(all), tI(18, 7)    8.83    8.85    5.56  89.63  89.75  90.42 pr:    217.23, r:     434.46
UM TTTSOLUTION  5:  19 195(sub) 210(all), mI(39, 2)    7.90    5.59   12.44  89.46 108.10  90.02 pr:    260.76, r:     521.53
UM TTTSOLUTION  6:  20 202(sub) 204(all), mI(39, 2)    9.67    3.94   16.32  89.84 101.98  89.65 pr:    304.15, r:     608.31
UM TTTSOLUTION  7:  21 214(sub) 194(all), hR( 9, 8)    3.95    3.94   19.41  90.09  90.34 120.34 pr:     86.92, r:     260.76
Peak table: 214(sub) 214(all)
Best cell:   207 indexed, Niggli cF( 1,12):     5.58     5.56     5.60    90.12    90.39    90.42 prim:     43.46, red:     173.84
UM TTTSOLUTION  1:  22 207(sub) 214(all), cF( 1,12)    5.58    5.56    5.60  90.12  90.39  90.42 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:  23 208(sub) 214(all), hP(12, 9)    3.93    3.94    9.71  90.08  89.57 119.73 pr:    130.41, r:     130.41
UM TTTSOLUTION  3:  24 205(sub) 214(all), tI(15, 7)    5.56    5.59   11.20  89.61  89.87  90.42 pr:    173.87, r:     347.73
UM TTTSOLUTION  4:  25 184(sub) 214(all), tI(18, 7)    8.83    8.85    5.56  89.63  89.75  90.42 pr:    217.23, r:     434.46
UM TTTSOLUTION  5:  26 195(sub) 210(all), mI(39, 2)    7.90    5.59   12.44  89.46 108.10  90.02 pr:    260.76, r:     521.53
UM TTTSOLUTION  6:  27 202(sub) 204(all), mI(39, 2)    9.67    3.94   16.32  89.84 101.98  89.65 pr:    304.15, r:     608.31
UM TTTSOLUTION  7:  28 214(sub) 194(all), hR( 9, 8)    3.95    3.94   19.41  90.09  90.34 120.34 pr:     86.92, r:     260.76
Peak table: 214(sub) 214(all)
Best cell:   207 indexed, Niggli cF( 1,12):     5.58     5.56     5.60    90.12    90.39    90.42 prim:     43.46, red:     173.84
Make subset: 0.00000
Make T-vectors: 0.02488
Make unit cell: 0.11344
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
   UB - matrix:
      -0.001418    0.006984   -0.005442   (  0.000003    0.000001    0.000002 )
       0.006845   -0.002538   -0.005142   (  0.000002    0.000001    0.000002 )
      -0.003429   -0.002232   -0.002125   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.925(3)  3.941(3)  3.941(3)       
      60.22(7)  60.27(8)  60.59(8)  
      V = 43.46(5) 
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
   UB - matrix:
      -0.001418    0.006984   -0.005441   (  0.000004    0.000004    0.000002 )
       0.006845   -0.002538   -0.005142   (  0.000003    0.000004    0.000001 )
      -0.003429   -0.002232   -0.002125   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.925(3)  3.941(3)  3.941(3)       
      60.22(7)  60.27(8)  60.59(8)  
      V = 43.46(5) 
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
   UB - matrix:
      -0.001418    0.006984   -0.005441   (  0.000004    0.000004    0.000002 )
       0.006845   -0.002538   -0.005142   (  0.000003    0.000004    0.000001 )
      -0.003429   -0.002232   -0.002125   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.925(3)  3.941(3)  3.941(3)       
      60.22(7)  60.27(8)  60.59(8)  
      V = 43.46(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
   UB - matrix:
      -0.001418    0.006984   -0.005441   (  0.000004    0.000004    0.000002 )
       0.006845   -0.002538   -0.005142   (  0.000003    0.000004    0.000001 )
      -0.003429   -0.002232   -0.002125   (  0.000004    0.000005    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.925(3)  3.941(3)  3.941(3)       
      60.22(7)  60.27(8)  60.59(8)  
      V = 43.46(5) 
   No constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 214 obs out of 214 (total:214,skipped:0) (100.00%)
    unit cell:
       5.585(2)  5.558(2)  5.600(2)       
      90.12(3)  90.39(3)  90.42(4)  
      V = 173.84(13) 
    unit cell:
       5.5811(6)  5.5811(6)  5.5811(6)       
      90.0       90.0       90.0       
      V = 173.84(3) 
   No constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   900.635714 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2278.448160 )
       0.000000    0.000000    0.000488   ( 900.635714   2278.448160   6444.424578 )
   Constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 198 (total:198,skipped:0) (12.12%)
    unit cell:
       5.585(2)  5.558(2)  5.600(2)       
      90.12(3)  90.39(3)  90.42(4)  
      V = 173.84(13) 
    unit cell:
       5.5811(5)  5.5811(5)  5.5811(5)       
      90.0       90.0       90.0       
      V = 173.84(2) 
   No constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   900.635714 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2278.448160 )
       0.000000    0.000000    0.000488   ( 900.635714   2278.448160   6444.424578 )
   Constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 198 (total:198,skipped:0) (12.12%)
    unit cell:
       5.585(2)  5.558(2)  5.600(2)       
      90.12(3)  90.39(3)  90.42(4)  
      V = 173.84(13) 
    unit cell:
       5.5811(5)  5.5811(5)  5.5811(5)       
      90.0       90.0       90.0       
      V = 173.84(2) 
   No constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   900.635714 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   2278.448160 )
       0.000000    0.000000    0.000488   ( 900.635714   2278.448160   6444.424578 )
   Constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 198 (total:198,skipped:0) (12.12%)
    unit cell:
       5.585(2)  5.558(2)  5.600(2)       
      90.12(3)  90.39(3)  90.42(4)  
      V = 173.84(13) 
    unit cell:
       5.5811(5)  5.5811(5)  5.5811(5)       
      90.0       90.0       90.0       
      V = 173.84(2) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.1%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 22.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
 New detector origin: x=388.144 y=193.466 (23.7% indexed)
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 23.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 16.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 16.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.6%; starting indexation 11.1%
FINDCENTERHKLSHIFT INFO: final x, y: 388.14, 193.47

   No constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000013   -0.000025   -0.000011   ( 2015.152945   3052.870593   1669.284160 )
      -0.000025    0.000085    0.000048   ( 3052.870593   9153.367658   3688.578895 )
      -0.000011    0.000048    0.000031   ( 1669.284160   3688.578895   2480.583600 )
   Constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 198 (total:198,skipped:0) (11.62%)
    unit cell:
       5.585(2)  5.558(2)  5.600(2)       
      90.12(3)  90.39(3)  90.42(4)  
      V = 173.84(13) 
    unit cell:
       5.58107(7)  5.58107(7)  5.58107(7)       
      90.0        90.0        90.0        
      V = 173.841(4) 
   No constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000013   -0.000025   -0.000011   ( 2015.152945   3052.870593   1669.284160 )
      -0.000025    0.000085    0.000048   ( 3052.870593   9153.367658   3688.578895 )
      -0.000011    0.000048    0.000031   ( 1669.284160   3688.578895   2480.583600 )
   Constraint
   UB - matrix:
      -0.003430    0.002783    0.000771   (  0.000002    0.000001    0.000002 )
       0.000852    0.002153   -0.003840   (  0.000002    0.000001    0.000002 )
      -0.002777   -0.002831   -0.002179   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 23 obs out of 198 (total:198,skipped:0) (11.62%)
    unit cell:
       5.585(2)  5.558(2)  5.600(2)       
      90.12(3)  90.39(3)  90.42(4)  
      V = 173.84(13) 
    unit cell:
       5.58107(7)  5.58107(7)  5.58107(7)       
      90.0        90.0        90.0        
      V = 173.841(4) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:36:50 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: 845 peaks in the peak location table
845 peak locations are merged to 203 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 203 unindexed peaks to the CrysAlis peak table (203 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:50 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
138 peak differences on 122 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 1726738610!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 136(sub) 138(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.09  90.39 pr:     43.54, r:     174.16
UM TTTSOLUTION  2:   2 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.09  90.39 pr:    174.13, r:     174.13
UM TTTSOLUTION  3:   3 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.37  89.69 119.90 pr:    304.50, r:     913.50
UM TTTSOLUTION  4:   4 136(sub) 138(all), aP(44, 0)    6.84    8.81    8.85 107.38 105.61  96.95 pr:    478.46, r:     478.46
UM TTTSOLUTION  5:   5 128(sub) 136(all), tI(18, 7)    8.84    8.86    5.56  89.66  89.78  90.43 pr:    217.61, r:     435.21
UM TTTSOLUTION  6:   6 130(sub) 131(all), oC(40, 4)    7.88   15.89    5.56  89.80  89.65  90.16 pr:    348.14, r:     696.29
UM TTTSOLUTION  7:   7 133(sub) 127(all), hR( 9, 8)    3.93    3.97   19.35  90.03  90.01 120.08 pr:     87.01, r:     261.03
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.09    90.39 prim:     43.54, red:     174.16
UM TTTSOLUTION  1:   8 136(sub) 138(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.09  90.39 pr:     43.54, r:     174.16
UM TTTSOLUTION  2:   9 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.09  90.39 pr:    174.13, r:     174.13
UM TTTSOLUTION  3:  10 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.37  89.69 119.90 pr:    304.50, r:     913.50
UM TTTSOLUTION  4:  11 136(sub) 138(all), aP(44, 0)    6.84    8.81    8.85 107.38 105.61  96.95 pr:    478.46, r:     478.46
UM TTTSOLUTION  5:  12 131(sub) 136(all), tI(15, 7)    3.93    3.96   16.81  89.76  89.62  89.67 pr:    130.59, r:     261.19
UM TTTSOLUTION  6:  13 128(sub) 136(all), tI(18, 7)    8.84    8.86    5.56  89.66  89.78  90.43 pr:    217.61, r:     435.21
UM TTTSOLUTION  7:  14 130(sub) 131(all), oC(40, 4)    7.88   15.89    5.56  89.80  89.65  90.16 pr:    348.14, r:     696.29
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.09    90.39 prim:     43.54, red:     174.16
UM TTTSOLUTION  1:  15 136(sub) 138(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.09  90.39 pr:     43.54, r:     174.16
UM TTTSOLUTION  2:  16 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.09  90.39 pr:    174.13, r:     174.13
UM TTTSOLUTION  3:  17 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.37  89.69 119.90 pr:    304.50, r:     913.50
UM TTTSOLUTION  4:  18 136(sub) 138(all), aP(44, 0)    6.84    8.81    8.85 107.38 105.61  96.95 pr:    478.46, r:     478.46
UM TTTSOLUTION  5:  19 131(sub) 136(all), tI(15, 7)    3.93    3.96   16.81  89.76  89.62  89.67 pr:    130.59, r:     261.19
UM TTTSOLUTION  6:  20 128(sub) 136(all), tI(18, 7)    8.84    8.86    5.56  89.66  89.78  90.43 pr:    217.61, r:     435.21
UM TTTSOLUTION  7:  21 130(sub) 131(all), oC(40, 4)    7.88   15.89    5.56  89.80  89.65  90.16 pr:    348.14, r:     696.29
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.09    90.39 prim:     43.54, red:     174.16
UM TTTSOLUTION  1:  22 136(sub) 138(all), cF( 1,12)    5.56    5.59    5.60  90.44  90.09  90.39 pr:     43.54, r:     174.16
UM TTTSOLUTION  2:  23 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.09  90.39 pr:    174.13, r:     174.13
UM TTTSOLUTION  3:  24 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.37  89.69 119.90 pr:    304.50, r:     913.50
UM TTTSOLUTION  4:  25 136(sub) 138(all), aP(44, 0)    6.84    8.81    8.85 107.38 105.61  96.95 pr:    478.46, r:     478.46
UM TTTSOLUTION  5:  26 131(sub) 136(all), tI(15, 7)    3.93    3.96   16.81  89.76  89.62  89.67 pr:    130.59, r:     261.19
UM TTTSOLUTION  6:  27 128(sub) 136(all), tI(18, 7)    8.84    8.86    5.56  89.66  89.78  90.43 pr:    217.61, r:     435.21
UM TTTSOLUTION  7:  28 130(sub) 131(all), oC(40, 4)    7.88   15.89    5.56  89.80  89.65  90.16 pr:    348.14, r:     696.29
Peak table: 138(sub) 138(all)
Best cell:   136 indexed, Niggli cF( 1,12):     5.56     5.59     5.60    90.44    90.09    90.39 prim:     43.54, red:     174.16
Make subset: 0.00000
Make T-vectors: 0.01533
Make unit cell: 0.07359
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.001410    0.005442   -0.006977   (  0.000002    0.000001    0.000002 )
      -0.006841    0.005143    0.002533   (  0.000002    0.000001    0.000002 )
       0.003424    0.002124    0.002233   (  0.000003    0.000001    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.943(3)  3.943(3)       
      60.21(9)  60.61(9)  60.24(9)  
      V = 43.53(5) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.001411    0.005442   -0.006978   (  0.000005    0.000002    0.000006 )
      -0.006842    0.005142    0.002534   (  0.000004    0.000002    0.000005 )
       0.003425    0.002124    0.002233   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.943(3)  3.943(3)       
      60.21(9)  60.61(9)  60.24(9)  
      V = 43.53(5) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.001411    0.005442   -0.006978   (  0.000005    0.000002    0.000006 )
      -0.006842    0.005142    0.002534   (  0.000004    0.000002    0.000005 )
       0.003425    0.002124    0.002233   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.943(3)  3.943(3)       
      60.21(9)  60.61(9)  60.24(9)  
      V = 43.53(5) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
       0.001411    0.005442   -0.006978   (  0.000005    0.000002    0.000006 )
      -0.006842    0.005142    0.002534   (  0.000004    0.000002    0.000005 )
       0.003425    0.002124    0.002233   (  0.000005    0.000002    0.000006 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000061   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(3)  3.943(3)  3.943(3)       
      60.21(9)  60.61(9)  60.24(9)  
      V = 43.53(5) 
   No constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       5.559(3)  5.590(3)  5.604(3)       
      90.43(4)  90.09(4)  90.39(4)  
      V = 174.13(16) 
    unit cell:
       5.5841(7)  5.5841(7)  5.5841(7)       
      90.0       90.0       90.0       
      V = 174.13(4) 
   No constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1800.987139 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1139.044279 )
       0.000000    0.000000    0.000488   ( 1800.987139   1139.044279   6443.407472 )
   Constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.559(3)  5.590(3)  5.604(3)       
      90.43(4)  90.09(4)  90.39(4)  
      V = 174.13(16) 
    unit cell:
       5.5841(5)  5.5841(5)  5.5841(5)       
      90.0       90.0       90.0       
      V = 174.13(2) 
   No constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1800.987139 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1139.044279 )
       0.000000    0.000000    0.000488   ( 1800.987139   1139.044279   6443.407472 )
   Constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.559(3)  5.590(3)  5.604(3)       
      90.43(4)  90.09(4)  90.39(4)  
      V = 174.13(16) 
    unit cell:
       5.5841(5)  5.5841(5)  5.5841(5)       
      90.0       90.0       90.0       
      V = 174.13(2) 
   No constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1800.987139 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1139.044279 )
       0.000000    0.000000    0.000488   ( 1800.987139   1139.044279   6443.407472 )
   Constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000001    0.000003    0.000003 )
      -0.002154   -0.000850    0.003838   (  0.000001    0.000002    0.000002 )
       0.002829    0.002774    0.002178   (  0.000001    0.000003    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.559(3)  5.590(3)  5.604(3)       
      90.43(4)  90.09(4)  90.39(4)  
      V = 174.13(16) 
    unit cell:
       5.5841(5)  5.5841(5)  5.5841(5)       
      90.0       90.0       90.0       
      V = 174.13(2) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 11.8%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 20.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 20.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 21.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 21.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
L.-M. par. unrealistic high...
FINDCENTERHKLSHIFT INFO: indexation on full set 11.8%; starting indexation 11.8%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000135    0.000143    0.000080 )
      -0.002154   -0.000850    0.003838   (  0.000046    0.000049    0.000027 )
       0.002829    0.002774    0.002178   (  0.000006    0.000007    0.000004 )
   M - matrix:
       0.000019   -0.000001   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000001    0.000020   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000135    0.000143    0.000080 )
      -0.002154   -0.000850    0.003838   (  0.000046    0.000049    0.000027 )
       0.002829    0.002774    0.002178   (  0.000006    0.000007    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.56(10)  5.59(13)  5.60(5)       
      90(1)     90(1)     90(2)    
      V = 174(6) 
    unit cell:
       5.5841(10)  5.5841(10)  5.5841(10)       
      90.0        90.0        90.0        
      V = 174.13(5) 
   No constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000135    0.000143    0.000080 )
      -0.002154   -0.000850    0.003838   (  0.000046    0.000049    0.000027 )
       0.002829    0.002774    0.002178   (  0.000006    0.000007    0.000004 )
   M - matrix:
       0.000019   -0.000001   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000001    0.000020   -0.000000   (  0.000001    0.000001    0.000000 )
      -0.000000   -0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.002783    0.003427   -0.000768   (  0.000135    0.000143    0.000080 )
      -0.002154   -0.000850    0.003838   (  0.000046    0.000049    0.000027 )
       0.002829    0.002774    0.002178   (  0.000006    0.000007    0.000004 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.56(10)  5.59(13)  5.60(5)       
      90(1)     90(1)     90(2)    
      V = 174(6) 
    unit cell:
       5.5841(10)  5.5841(10)  5.5841(10)       
      90.0        90.0        90.0        
      V = 174.13(5) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:36:50 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:36:50 2024)
*******************************************************************************************************

AUTO INFO: Dirax started...
138 peak differences on 122 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 1726738610!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTT INFO: subsetting of data not required (ioksetupdirax)!
UM TTTSOLUTION  1:   1 132(sub) 138(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.44  90.40 pr:     43.52, r:     174.07
UM TTTSOLUTION  2:   2 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.12  90.39 pr:    174.07, r:     174.07
UM TTTSOLUTION  3:   3 136(sub) 138(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.53 119.75 pr:    130.45, r:     130.45
UM TTTSOLUTION  4:   4 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.28  89.69 119.89 pr:    304.32, r:     912.95
UM TTTSOLUTION  5:   5 136(sub) 136(all), tI(18, 7)    8.83    8.85    5.56  89.65  89.76  90.41 pr:    217.38, r:     434.75
UM TTTSOLUTION  6:   6 136(sub) 132(all), oC(40, 4)    7.88   15.88    5.56  89.80  89.63  90.14 pr:    347.80, r:     695.60
UM TTTSOLUTION  7:   7 135(sub) 123(all), oC(40, 4)    5.60   16.79    5.56  89.61  89.86  90.47 pr:    261.24, r:     522.48
Peak table: 138(sub) 138(all)
Best cell:   132 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.44    90.40 prim:     43.52, red:     174.07
UM TTTSOLUTION  1:   8 132(sub) 138(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.44  90.40 pr:     43.52, r:     174.07
UM TTTSOLUTION  2:   9 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.12  90.39 pr:    174.07, r:     174.07
UM TTTSOLUTION  3:  10 136(sub) 138(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.53 119.75 pr:    130.45, r:     130.45
UM TTTSOLUTION  4:  11 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.28  89.69 119.89 pr:    304.32, r:     912.95
UM TTTSOLUTION  5:  12 136(sub) 136(all), tI(18, 7)    8.83    8.85    5.56  89.65  89.76  90.41 pr:    217.38, r:     434.75
UM TTTSOLUTION  6:  13 136(sub) 132(all), oC(40, 4)    7.88   15.88    5.56  89.80  89.63  90.14 pr:    347.80, r:     695.60
UM TTTSOLUTION  7:  14 131(sub) 127(all), hR( 9, 8)    3.96    3.94   19.36  90.28  90.40 120.14 pr:     87.00, r:     261.01
Peak table: 138(sub) 138(all)
Best cell:   132 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.44    90.40 prim:     43.52, red:     174.07
UM TTTSOLUTION  1:  15 132(sub) 138(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.44  90.40 pr:     43.52, r:     174.07
UM TTTSOLUTION  2:  16 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.12  90.39 pr:    174.07, r:     174.07
UM TTTSOLUTION  3:  17 136(sub) 138(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.53 119.75 pr:    130.45, r:     130.45
UM TTTSOLUTION  4:  18 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.28  89.69 119.89 pr:    304.32, r:     912.95
UM TTTSOLUTION  5:  19 136(sub) 136(all), tI(18, 7)    8.83    8.85    5.56  89.65  89.76  90.41 pr:    217.38, r:     434.75
UM TTTSOLUTION  6:  20 136(sub) 132(all), oC(40, 4)    7.88   15.88    5.56  89.80  89.63  90.14 pr:    347.80, r:     695.60
UM TTTSOLUTION  7:  21 131(sub) 127(all), hR( 9, 8)    3.96    3.94   19.36  90.28  90.40 120.14 pr:     87.00, r:     261.01
Peak table: 138(sub) 138(all)
Best cell:   132 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.44    90.40 prim:     43.52, red:     174.07
UM TTTSOLUTION  1:  22 132(sub) 138(all), cF( 1,12)    5.59    5.56    5.60  90.13  90.44  90.40 pr:     43.52, r:     174.07
UM TTTSOLUTION  2:  23 138(sub) 138(all), cP( 3,10)    5.56    5.59    5.60  90.43  90.12  90.39 pr:    174.07, r:     174.07
UM TTTSOLUTION  3:  24 136(sub) 138(all), hP(12, 9)    3.93    3.94    9.71  90.12  89.53 119.75 pr:    130.45, r:     130.45
UM TTTSOLUTION  4:  25 126(sub) 138(all), hR( 4, 8)   10.44   10.49    9.62  90.28  89.69 119.89 pr:    304.32, r:     912.95
UM TTTSOLUTION  5:  26 136(sub) 136(all), tI(18, 7)    8.83    8.85    5.56  89.65  89.76  90.41 pr:    217.38, r:     434.75
UM TTTSOLUTION  6:  27 136(sub) 132(all), oC(40, 4)    7.88   15.88    5.56  89.80  89.63  90.14 pr:    347.80, r:     695.60
UM TTTSOLUTION  7:  28 131(sub) 127(all), hR( 9, 8)    3.96    3.94   19.36  90.28  90.40 120.14 pr:     87.00, r:     261.01
Peak table: 138(sub) 138(all)
Best cell:   132 indexed, Niggli cF( 1,12):     5.59     5.56     5.60    90.13    90.44    90.40 prim:     43.52, red:     174.07
Make subset: 0.00000
Make T-vectors: 0.01825
Make unit cell: 0.07865
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
      -0.001409    0.006978   -0.005441   (  0.000135    0.000143    0.000080 )
       0.006843   -0.002535   -0.005142   (  0.000046    0.000049    0.000027 )
      -0.003420   -0.002240   -0.002125   (  0.000006    0.000007    0.000004 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.941(3)  3.943(3)       
      60.24(9)  60.23(9)  60.63(9)  
      V = 43.52(6) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
      -0.001410    0.006978   -0.005442   (  0.000005    0.000006    0.000002 )
       0.006844   -0.002536   -0.005142   (  0.000004    0.000005    0.000002 )
      -0.003419   -0.002240   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.941(3)  3.943(3)       
      60.24(9)  60.23(9)  60.63(9)  
      V = 43.52(6) 
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
      -0.001410    0.006978   -0.005442   (  0.000005    0.000006    0.000002 )
       0.006844   -0.002536   -0.005142   (  0.000004    0.000005    0.000002 )
      -0.003419   -0.002240   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.941(3)  3.943(3)       
      60.24(9)  60.23(9)  60.63(9)  
      V = 43.52(6) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
   UB - matrix:
      -0.001410    0.006978   -0.005442   (  0.000005    0.000006    0.000002 )
       0.006844   -0.002536   -0.005142   (  0.000004    0.000005    0.000002 )
      -0.003419   -0.002240   -0.002124   (  0.000005    0.000006    0.000002 )
   M - matrix:
       0.000061   -0.000020   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020    0.000060   -0.000020   (  0.000000    0.000000    0.000000 )
      -0.000020   -0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.929(4)  3.941(3)  3.943(3)       
      60.24(9)  60.23(9)  60.63(9)  
      V = 43.52(6) 
   No constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 138 obs out of 138 (total:138,skipped:0) (100.00%)
    unit cell:
       5.593(3)  5.558(3)  5.600(3)       
      90.12(4)  90.43(4)  90.39(5)  
      V = 174.07(16) 
    unit cell:
       5.5835(8)  5.5835(8)  5.5835(8)       
      90.0       90.0       90.0       
      V = 174.07(4) 
   No constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.593(3)  5.558(3)  5.600(3)       
      90.12(4)  90.43(4)  90.39(5)  
      V = 174.07(16) 
    unit cell:
       5.5835(10)  5.5835(10)  5.5835(10)       
      90.0        90.0        90.0        
      V = 174.07(5) 
   No constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.593(3)  5.558(3)  5.600(3)       
      90.12(4)  90.43(4)  90.39(5)  
      V = 174.07(16) 
    unit cell:
       5.5835(10)  5.5835(10)  5.5835(10)       
      90.0        90.0        90.0        
      V = 174.07(5) 
   No constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000003    0.000001    0.000003 )
       0.000851    0.002154   -0.003839   (  0.000002    0.000001    0.000002 )
      -0.002772   -0.002830   -0.002182   (  0.000003    0.000001    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 24 obs out of 203 (total:203,skipped:0) (11.82%)
    unit cell:
       5.593(3)  5.558(3)  5.600(3)       
      90.12(4)  90.43(4)  90.39(5)  
      V = 174.07(16) 
    unit cell:
       5.5835(10)  5.5835(10)  5.5835(10)       
      90.0        90.0        90.0        
      V = 174.07(5) 
AUTO INFO: Searching xy origin...

FINDCENTERHKLSHIFT INFO: starting x, y: 387.95, 193.40; start indexation (full peak table): 10.8%
FINDCENTERHKLSHIFT INFO: iteration 1/4, starting indexation (subset): 18.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 2/4, starting indexation (subset): 18.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 3/4, starting indexation (subset): 19.2%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: iteration 4/4, starting indexation (subset): 19.7%
FINDCENTERHKLSHIFT INFO: UB matrix indexation and refinement (delta peak table): 100.0%
FINDCENTERHKLSHIFT INFO: indexation on full set 10.8%; starting indexation 10.8%
FINDCENTERHKLSHIFT INFO: final x, y: 387.95, 193.40

   No constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   697.732770 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1765.139801 )
       0.000000    0.000000    0.000488   ( 697.732770   1765.139801   4992.569293 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 25 obs out of 203 (total:203,skipped:0) (12.32%)
    unit cell:
       5.59(7)  5.56(7)  5.60(5)       
      90.1(9)  90.4(9)  90(1)    
      V = 174(3) 
    unit cell:
       5.584(3)  5.584(3)  5.584(3)       
      90.0      90.0      90.0      
      V = 174.07(16) 
   No constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   697.732770 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1765.139801 )
       0.000000    0.000000    0.000488   ( 697.732770   1765.139801   4992.569293 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 25 obs out of 203 (total:203,skipped:0) (12.32%)
    unit cell:
       5.59(7)  5.56(7)  5.60(5)       
      90.1(9)  90.4(9)  90(1)    
      V = 174(3) 
    unit cell:
       5.584(3)  5.584(3)  5.584(3)       
      90.0      90.0      90.0      
      V = 174.07(16) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:36:51 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:36:51 2024)
*******************************************************************************************************

Bravais lattice type: P
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
845 peak locations are merged to 203 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 203 unindexed peaks to the CrysAlis peak table (203 with profile info)

   No constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   697.732770 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1765.139801 )
       0.000000    0.000000    0.000488   ( 697.732770   1765.139801   4992.569293 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 25 obs out of 203 (total:203,skipped:0) (12.32%)
    unit cell:
       5.59(7)  5.56(7)  5.60(5)       
      90.1(9)  90.4(9)  90(1)    
      V = 174(3) 
    unit cell:
       5.584(3)  5.584(3)  5.584(3)       
      90.0      90.0      90.0      
      V = 174.07(16) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 1 cubic F

	12.315 %(25/203)

       5.59(7)  5.56(7)  5.60(5)       
      90.1(9)  90.4(9)  90(1)    
      V = 174(3) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 11:36:51 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:36:52 2024)
ID: 16048; threads 62; handles 1563; mem 753124.00 (6121744.00)kB; time: 2d 23h 40m 56s

MEMORY INFO: Memory PF:14248.0, Ph:8483.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:735.5,peak PF: 966.5, WS: 344.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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:14248.0, Ph:8480.0, V:5980.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:735.0,peak PF: 966.5, WS: 344.2, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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 11:36:52 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto
Data reduction with automatic settings
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
      5.59282 (    0.07116 )     5.55769 (    0.06711 )     5.60048 (    0.05217 )
     90.12300 (    0.89950 )    90.43014 (    0.95425 )    90.39437 (    1.00942 )
  V =       174.07
Selected cell (from UM rr/UM ttt/UM f):
 1     5.5928     5.5577     5.6005    90.1230    90.4301    90.3944         cF
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 5.59282 5.55769 5.60048 90.12300 90.43014 90.39437
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_pets)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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: m-3 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:36:52 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Maximum reflection width (in deg): 0.51
I/sigma threshold: 7.00

   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   697.732770 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1765.139801 )
       0.000000    0.000000    0.000488   ( 697.732770   1765.139801   4992.569293 )
    unit cell:
       5.59(7)  5.56(7)  5.60(5)       
      90.1(9)  90.4(9)  90(1)    
      V = 174(3) 
    unit cell:
       5.584(3)  5.584(3)  5.584(3)       
      90.0      90.0      90.0      
      V = 174.07(16) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_120.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.rpb
PROFFITPEAK info: 758 peaks in the peak location table
UB fit with 30 obs out of 116 (total:116,skipped:0) (25.86%)
   UB - matrix:
      -0.003426    0.002784    0.000768   (  0.000025    0.000087    0.000068 )
       0.000851    0.002154   -0.003839   (  0.000012    0.000040    0.000032 )
      -0.002772   -0.002830   -0.002182   (  0.000022    0.000074    0.000058 )
   M - matrix:
       0.000000    0.000000    0.000000   (  0.000000    0.000000   697.732770 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000   1765.139801 )
       0.000000    0.000000    0.000488   ( 697.732770   1765.139801   4992.569293 )
    unit cell:
       5.59(7)  5.56(7)  5.60(5)       
      90.1(9)  90.4(9)  90(1)    
      V = 174(3) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
L.-M. par. unrealistic high...
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 116
#indexed refl 34, indexation with best UB: 29.3103%

Lattice: 5.5928 5.5577 5.6005 90.123 90.430 90.394 174.071
Rotation: 127.699 -37.109 -168.047

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 30 obs out of 116 (total:116,skipped:0) (25.86%)
   UB - matrix:
      -0.003502    0.002657    0.000863   ( 18658.280948   66636.717673   53309.374139 )
       0.000741    0.002260   -0.003801   ( 22517.901287   80421.076025   64336.860820 )
      -0.002708   -0.002869   -0.002212   ( 17097.637965   61062.992733   48850.394186 )
   M - matrix:
       0.000009    0.000031    0.000011   ( 28.268831   112.976347   64.515508 )
       0.000031    0.000122    0.000061   ( 112.976347   763.526627   308.076384 )
       0.000011    0.000061    0.000046   ( 64.515508   308.076384   248.611315 )
    unit cell:
       6(5)   6(6)  6(7)       
      90(10) 90(9) 90(8) 
      V = 174(3) 
OTKP changes: 28 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 28 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
UB fit with 30 obs out of 116 (total:116,skipped:0) (25.86%)
   UB - matrix:
      -0.003502    0.002657    0.000863   ( 18658.280948   66636.717673   53309.374139 )
       0.000741    0.002260   -0.003801   ( 22517.901287   80421.076025   64336.860820 )
      -0.002708   -0.002869   -0.002212   ( 17097.637965   61062.992733   48850.394186 )
   M - matrix:
       0.000009    0.000031    0.000011   ( 28.268831   112.976347   64.515508 )
       0.000031    0.000122    0.000061   ( 112.976347   763.526627   308.076384 )
       0.000011    0.000061    0.000046   ( 64.515508   308.076384   248.611315 )
    unit cell:
       6(5)   6(6)  6(7)       
      90(10) 90(9) 90(8) 
      V = 174(3) 
OTKP changes: 28 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 13 pars)...
OTKP changes: 28 1 1 1 
Not enough observations available (check whether you can reduce the number of refined pars; currently 0 used reflections and 9 pars)...
116 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Run 1 Omega scan: (-60.000 - -17.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 395 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.rpb
3 of 13 peaks identified as outliers and rejected
10 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
10 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
10 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.42- 6.42  |         1    |    0.177 ( 0.000)   |    0.210 ( 0.000)   |    1.280 ( 0.000)   |
  2.77- 2.77  |         1    |    0.149 ( 0.000)   |    0.045 ( 0.000)   |    1.306 ( 0.000)   |
  1.98- 1.98  |         1    |    0.041 ( 0.000)   |    0.042 ( 0.000)   |    0.949 ( 0.000)   |
  1.97- 1.97  |         1    |    0.040 ( 0.000)   |    0.041 ( 0.000)   |    0.836 ( 0.000)   |
  1.28- 1.28  |         1    |    0.038 ( 0.000)   |    0.038 ( 0.000)   |    0.769 ( 0.000)   |
  1.28- 1.28  |         1    |    0.039 ( 0.000)   |    0.040 ( 0.000)   |    0.749 ( 0.000)   |
  1.14- 1.14  |         1    |    0.168 ( 0.000)   |    0.056 ( 0.000)   |    2.233 ( 0.000)   |
  0.99- 0.99  |         1    |    0.045 ( 0.000)   |    0.047 ( 0.000)   |    1.491 ( 0.000)   |
  0.98- 0.98  |         1    |    0.047 ( 0.000)   |    0.044 ( 0.000)   |    0.618 ( 0.000)   |
  0.93- 0.93  |         1    |    0.040 ( 0.000)   |    0.039 ( 0.000)   |    0.481 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.42- 0.93  |        10    |    0.078 ( 0.057)   |    0.060 ( 0.050)   |    1.071 ( 0.494)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - -17.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 395 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.rpb
3 of 13 peaks identified as outliers and rejected
10 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
10 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
10 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.42- 6.42  |         1    |    0.177 ( 0.000)   |    0.210 ( 0.000)   |    1.280 ( 0.000)   |
  2.77- 2.77  |         1    |    0.149 ( 0.000)   |    0.045 ( 0.000)   |    1.306 ( 0.000)   |
  1.98- 1.98  |         1    |    0.041 ( 0.000)   |    0.042 ( 0.000)   |    0.949 ( 0.000)   |
  1.97- 1.97  |         1    |    0.040 ( 0.000)   |    0.041 ( 0.000)   |    0.836 ( 0.000)   |
  1.28- 1.28  |         1    |    0.038 ( 0.000)   |    0.038 ( 0.000)   |    0.769 ( 0.000)   |
  1.28- 1.28  |         1    |    0.039 ( 0.000)   |    0.040 ( 0.000)   |    0.749 ( 0.000)   |
  1.14- 1.14  |         1    |    0.168 ( 0.000)   |    0.056 ( 0.000)   |    2.233 ( 0.000)   |
  0.99- 0.99  |         1    |    0.045 ( 0.000)   |    0.047 ( 0.000)   |    1.491 ( 0.000)   |
  0.98- 0.98  |         1    |    0.047 ( 0.000)   |    0.044 ( 0.000)   |    0.618 ( 0.000)   |
  0.93- 0.93  |         1    |    0.040 ( 0.000)   |    0.039 ( 0.000)   |    0.481 ( 0.000)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  6.42- 0.93  |        10    |    0.078 ( 0.057)   |    0.060 ( 0.050)   |    1.071 ( 0.494)   |

Optimal grid size for profile fitting: 7 x 7


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- 0.2  |         1    |    0.177 ( 0.000)   |    0.210 ( 0.000)   |    1.280 ( 0.000)   |
  0.5- 0.5  |         1    |    0.149 ( 0.000)   |    0.045 ( 0.000)   |    1.306 ( 0.000)   |
  0.7- 0.7  |         1    |    0.041 ( 0.000)   |    0.042 ( 0.000)   |    0.949 ( 0.000)   |
  0.7- 0.7  |         1    |    0.040 ( 0.000)   |    0.041 ( 0.000)   |    0.836 ( 0.000)   |
  1.1- 1.1  |         1    |    0.038 ( 0.000)   |    0.038 ( 0.000)   |    0.769 ( 0.000)   |
  1.1- 1.1  |         1    |    0.039 ( 0.000)   |    0.040 ( 0.000)   |    0.749 ( 0.000)   |
  1.3- 1.3  |         1    |    0.168 ( 0.000)   |    0.056 ( 0.000)   |    2.233 ( 0.000)   |
  1.5- 1.5  |         1    |    0.045 ( 0.000)   |    0.047 ( 0.000)   |    1.491 ( 0.000)   |
  1.5- 1.5  |         1    |    0.047 ( 0.000)   |    0.044 ( 0.000)   |    0.618 ( 0.000)   |
  1.6- 1.6  |         1    |    0.040 ( 0.000)   |    0.039 ( 0.000)   |    0.481 ( 0.000)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.6  |        10    |    0.078 ( 0.057)   |    0.060 ( 0.050)   |    1.071 ( 0.494)   |

Too few strong peaks to use incidence angle mask size adjustment
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Maximum peak integral for reflections I/sig<=    100 - raw:      5983 lp-corr:        51
Maximum peak integral for reflections I/sig<=  10000 - raw:     35137 lp-corr:       282
PROFFITPEAK - Finished at Thu Sep 19 11:36:55 2024
PROFFITMAIN - Started at Thu Sep 19 11:36:55 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: (-60.000 - -17.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 418 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
*** Best per run unit cell (run 1) *******
? singular matrix due to nobs<3 (nobs:1,count:10,pRefineOrientODX_CRY)
UB fit with 1 obs out of 10 (total:10,skipped:0) (10.00%)
    unit cell:
       6(5)   6(6)  6(7)       
      90(10) 90(9) 90(8) 
      V = 174(3) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=169, width=0.250
  - Required frames: #=50, start=151, end=200,
  - Adjusted required frames (end): #=50, start=120, end=169,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_120.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_120.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 4 reflections under beam stop or inside a detector rejection region
 36 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.004488    0.000031    0.000034   ( 18658.280948   66636.717673   53309.374139 )
       0.000000    0.004516    0.000010   ( 22517.901287   80421.076025   64336.860820 )
       0.000000    0.000000    0.004482   ( 17097.637965   61062.992733   48850.394186 )
   M - matrix:
       0.000001    0.000004    0.000000   ( 56.600576   131.761348   1106.654452 )
       0.000004    0.000020    0.000000   ( 131.761348    0.000007   131.761348 )
       0.000000    0.000000    0.000122   ( 1106.654452   131.761348   2212.585067 )
   Constraint
   UB - matrix:
       0.004488    0.000031    0.000034   ( 18658.280948   66636.717673   53309.374139 )
       0.000000    0.004516    0.000010   ( 22517.901287   80421.076025   64336.860820 )
       0.000000    0.000000    0.004482   ( 17097.637965   61062.992733   48850.394186 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 9 obs out of 10 (total:10,skipped:0) (90.00%)
    unit cell:
       6(2)   6(9)  6(6)       
      90(11) 90(7) 90(8) 
      V = 174(3) 
    unit cell:
       5.584(4)  5.584(4)  5.584(4)       
      90.0      90.0      90.0      
      V = 174.1(2) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Discarded reflections of currently worked up meta piece:
 4 reflections under beam stop or inside a detector rejection region
 36 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.rrpprof
301 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:36:56 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto
Laue class: 2/m3bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - -17.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-2069.0000 max=115774.0000
PROFFIT INFO: signal sum lp corr: min=-2.1964 max=926.0932
PROFFIT INFO: background sum: min=309.0000 max=38840.0000
PROFFIT INFO: background sum sig2: min=388.0000 max=34710.0000
PROFFIT INFO: num of signal pixels: min=198 max=1123
PROFFIT INFO: Inet: min=-1616.8923 max=926093.1875
PROFFIT INFO: sig(Inet): min=260.3727 max=3638.7422
PROFFIT INFO: Inet/sig(Inet): min=-2.24 max=303.38
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      125     214     225     225     226     227     238     248     258     280     300
Percent     41.7    71.3    75.0    75.0    75.3    75.7    79.3    82.7    86.0    93.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          301    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          301    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    926093-    171638            30        439226.15         160.91     100.00
    168674-     16408            30         89541.53          57.28     100.00
     15415-       578            30          5260.09           6.88      50.00
       571-       348            30           453.36           0.68       0.00
       347-       151            30           256.61           0.40       0.00
       148-       -30            30            61.71           0.10       0.00
       -41-      -175            30          -106.75          -0.19       0.00
      -176-      -331            30          -252.74          -0.44       0.00
      -341-      -512            30          -426.25          -0.68       0.00
      -514-     -1617            30          -764.53          -1.10       0.00
------------------------------------------------------------------------------------
    926093-     -1617           300         53324.92          22.38      25.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.58-      1.77            30        159037.43          60.53       26.67
      1.77-      1.35            30         85804.24          37.33       30.00
      1.35-      1.22            30         81912.92          33.62       33.33
      1.22-      1.10            30         65531.96          19.02       13.33
      1.10-      1.04            30          5571.00           5.42       26.67
      1.04-      0.97            30         15715.90           7.93       10.00
      0.96-      0.92            30         60211.65          30.68       56.67
      0.92-      0.87            30         25898.76          11.78       13.33
      0.87-      0.85            30          1127.85           1.17       10.00
      0.85-      0.81            30         32437.49          16.37       30.00
------------------------------------------------------------------------------------
      5.58-      0.81           300         53324.92          22.38       25.00
 
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_7295\plots_red\exp_7295_auto_absscale.dat
Started at Thu Sep 19 11:36:56 2024
Sorting 300 observations
22 unique observations with >     7.00 F2/sig(F2)
300 observations in 1 runs
Run #  start #  end #  total #
    1       3     166     164
Total number of frames 164
Maximum number of 22 frame scales suggested for reliable scaling
Glued frame scales: 8 frame = 1 scale
300 observations in 1 runs
Run #  start #  end #  total #
    1       0      20      21
Total number of frames 21
74 observations >     7.00 F2/sig(F2)
74 observations in 1 runs
Run #  start #  end #  total #
    1       0      20      21
Total number of frames 21
Removing 'redundancy=1' reflections
Average redundancy: 3.4 (Out of 74 removed 0 = 74, unique = 22)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m3bar
 
74 observations in 1 runs
Run #  start #  end #  total #
    1       0      20      21
Total number of frames 21
22 unique data precomputed (should be 22)
22 unique data with 74 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.4 (Out of 74 removed 0 = 74, unique = 22)
22 unique data precomputed (should be 22)
22 unique data with 74 observations
RMS deviation of equivalent data = 0.05501
Rint = 0.04311
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.04311,  wR=   0.05547
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.04071,  wR=   0.05124,  Acormin=0.813,  Acormax=0.942, Acor_av=0.899
 F test:    Probability=0.517, F=     1.014
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.03997,  wR=   0.05007,  Acormin=0.794,  Acormax=0.953, Acor_av=0.903
 F test:    Probability=0.000, F=     0.984

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:    0.04748
There are 21 active scales (one needs to be fixed)
Refinement control: frame scale #7 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 25 pars with 325 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.05501
Using Levenberg-Marquardt:    0.00010
New wR=   0.03936
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.04311 with corrections    0.02880
Rint for all data:        0.04748 with corrections    0.03324
0 observations identified as outliers and rejected
Cycle 2
wR=   0.03936
Using Levenberg-Marquardt:    0.00001
New wR=   0.03916
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.04311 with corrections    0.02825
Rint for all data:        0.04748 with corrections    0.03268
0 observations identified as outliers and rejected
Cycle 3
wR=   0.03916
Using Levenberg-Marquardt:    0.00000
New wR=   0.03915
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.04311 with corrections    0.02819
Rint for all data:        0.04748 with corrections    0.03263
Final wR=   0.03915
Final frame scales: Min=  0.9565 Max=  1.1096
Final absorption correction factors: Amin=  0.9359 Amax=  1.1343
PROFFIT INFO: Inet (after scale3 abspack): min=-1613.2738 max=921835.7500
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=246.5894 max=3622.0142

******************************************************************************
*                 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_7295\exp_7295_auto.tmp
Laue: 12, Friedel: 1
Min/max for: run:1/1 frame:4/167
300 reflections read from tmp file
9 reflections are rejected (7 as outliers, 2 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9+
Number of groups:       0     28      4     15      6     17      2      1      1

Initial Chi^2=   0.73683
Cycle 1, Chi^2=   0.97570
Current error model SIG(F2)^2 =   0.67*(I_RAW + I_BACK)+(0.09713*<F2>)^2
Cycle 2, Chi^2=   0.99689
Current error model SIG(F2)^2 =   0.62*(I_RAW + I_BACK)+(0.10341*<F2>)^2
Cycle 3, Chi^2=   0.99909
Current error model SIG(F2)^2 =   0.60*(I_RAW + I_BACK)+(0.10754*<F2>)^2
Cycle 4, Chi^2=   0.99972
Current error model SIG(F2)^2 =   0.59*(I_RAW + I_BACK)+(0.10961*<F2>)^2
Cycle 5, Chi^2=   0.99991
Current error model SIG(F2)^2 =   0.59*(I_RAW + I_BACK)+(0.11057*<F2>)^2
Cycle 6, Chi^2=   0.99996
Current error model SIG(F2)^2 =   0.58*(I_RAW + I_BACK)+(0.11099*<F2>)^2
Cycle 7, Chi^2=   0.99999
Current error model SIG(F2)^2 =   0.58*(I_RAW + I_BACK)+(0.11117*<F2>)^2
Final Chi^2=   0.99999
Final error model SIG(F2)^2 =   0.58*(I_RAW + I_BACK)+(0.11117*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    921836-    170835            30        443535.95           9.06     100.00
    164594-     14013            30         88518.05           9.26     100.00
     13880-       584            30          5257.16           4.30      50.00
       573-       340            30           452.48           0.90       0.00
       339-       159            30           253.23           0.51       0.00
       149-       -31            30            61.63           0.13       0.00
       -43-      -163            30          -105.18          -0.23       0.00
      -173-      -337            30          -252.49          -0.57       0.00
      -338-      -510            30          -420.41          -0.83       0.00
      -526-     -1613            30          -781.31          -1.37       0.00
------------------------------------------------------------------------------------
    921836-     -1613           300         53651.91           2.12      25.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.58-      1.77            30        160118.70           2.01       26.67
      1.77-      1.35            30         85068.71           2.55       30.00
      1.35-      1.22            30         83461.45           2.92       33.33
      1.22-      1.10            30         65557.64           1.35       13.33
      1.10-      1.04            30          5403.04           2.38       26.67
      1.04-      0.97            30         16471.65           0.75       10.00
      0.96-      0.92            30         61600.57           4.76       56.67
      0.92-      0.87            30         25986.11           1.12       13.33
      0.87-      0.85            30          1048.17           0.80       10.00
      0.85-      0.81            30         31803.07           2.51       30.00
------------------------------------------------------------------------------------
      5.58-      0.81           300         53651.91           2.12       25.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.58-      1.77            30        160118.70           2.01       26.67
      5.58-      1.35            60        122593.70           2.28       28.33
      5.58-      1.22            90        109549.62           2.49       30.00
      5.58-      1.10           120         98551.62           2.21       25.83
      5.58-      1.04           150         79921.91           2.24       26.00
      5.58-      0.97           180         69346.86           1.99       23.33
      5.58-      0.92           210         68240.25           2.39       28.10
      5.58-      0.87           240         62958.48           2.23       26.25
      5.58-      0.85           270         56079.56           2.07       24.44
      5.58-      0.81           300         53651.91           2.12       25.00
------------------------------------------------------------------------------------
      5.58-      0.81           300         53651.91           2.12       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:921835.750,used system gain:1.0)!

Without outlier rejection...
Rint      0.033; Rsigma      0.118:  data 300  -> merged 78
With outlier rejection (microED)...
Rint      0.031; Rsigma      0.118:  data 295  -> merged 78
Rejected total: 5, method 'ADD' 5, method 'SUB' 0

Completeness
direct cell (a, b, c) = (5.584, 5.584, 5.584), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805917, 5.583554


completeness table (Laue group: Pm-3, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.60 -    2.28        7        7     2.29   100.00       16
   1.97 -    1.61        7        7     3.14   100.00       22
   1.55 -    1.35        7        7     3.71   100.00       26
   1.35 -    1.22        7        7     3.57   100.00       25
   1.22 -    1.10        7        7     4.57   100.00       32
   1.10 -    1.04        7        7     4.00   100.00       28
   1.04 -    0.97        7        7     4.14   100.00       29
   0.96 -    0.93        6        7     4.50    85.71       27
   0.92 -    0.88        7        7     3.57   100.00       25
   0.87 -    0.81       16       16     4.06   100.00       65
 ---------------------------------------------------------------
   5.60 -    0.81       78       79     3.78    98.73      295
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:36:56 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: 

   5.592862   5.557725   5.600473  90.1222  90.4300  90.3943 

     295 Reflections read from file exp_7295_auto.hkl

     226 Reflections used for space-group determination (up to diffraction limit of 0.88A); mean (I/sigma) =   25.61


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


N (total) =           0    112    111    117    106    170    151    149    226


N (int>3sigma) =      0      0      0      0     28      0     35     35     56


Mean intensity =    0.0   -0.1   -0.0   -0.1   19.7   -0.0   62.0   65.7   62.7


Mean int/sigma =    0.0   -0.1   -0.1   -0.1   13.7   -0.1   25.6   26.4   25.6

Lattice type: F chosen          Volume:       174.07

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.929    3.941    3.943   60.24   60.23   60.63 

Niggli form:     a.a =    15.435      b.b =    15.530      c.c =    15.544
                 b.c =     7.712      a.c =     7.691      a.b =     7.593 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.192         CUBIC F-lattice R(int) = 0.039 [    39] Vol =    174.1
Cell:    5.593   5.558   5.600   90.12   90.43   90.39    Volume:       174.07
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.170  RHOMBOHEDRAL R-lattice R(int) = 0.060 [    28] Vol =    130.6
Cell:    3.972   3.949   9.618   90.34   89.83  120.08    Volume:       130.56
Matrix: 0.5000  0.0000 -0.5000  0.0000 -0.5000  0.5000 -1.0000 -1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.170  RHOMBOHEDRAL R-lattice R(int) = 0.018 [     7] Vol =    130.6 Trigonal
Cell:    3.972   3.949   9.618   90.34   89.83  120.08    Volume:       130.56
Matrix: 0.5000  0.0000 -0.5000  0.0000 -0.5000  0.5000 -1.0000 -1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.159  RHOMBOHEDRAL R-lattice R(int) = 0.065 [    33] Vol =    130.6
Cell:    3.929   3.972   9.676   90.05   89.93  120.16    Volume:       130.56
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.159  RHOMBOHEDRAL R-lattice R(int) = 0.039 [    11] Vol =    130.6 Trigonal
Cell:    3.929   3.972   9.676   90.05   89.93  120.16    Volume:       130.56
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.128  ORTHORHOMBIC I-lattice R(int) = 0.039 [    32] Vol =     87.0
Cell:    3.929   3.956   5.600   90.22   89.61   90.36    Volume:        87.04
Matrix:-0.5000 -0.5000  0.0000  0.5000 -0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.287  ORTHORHOMBIC I-lattice R(int) = 0.044 [    31] Vol =     87.0
Cell:    3.943   5.558   3.972   89.81   89.92   90.37    Volume:        87.04
Matrix: 0.5000  0.0000  0.5000  0.0000  1.0000  0.0000 -0.5000  0.0000  0.5000
------------------------------------------------------------------------------
Option: [10]  err=   0.101    MONOCLINIC I-lattice R(int) = 0.034 [    54] Vol =     87.0
Cell:    3.943   3.972   5.558   90.19   90.37   90.08    Volume:        87.04
Matrix: 0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000  0.0000  1.0000  0.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.096    MONOCLINIC I-lattice R(int) = 0.033 [    51] Vol =     87.0
Cell:    3.929   3.956   5.600   89.78   90.39   90.36    Volume:        87.04
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.032 [    25] Vol =     43.5
Cell:    3.929   3.941   3.943   60.24   60.23   60.63    Volume:        43.52
Matrix: 0.5000  0.5000  0.0000  0.0000  0.5000  0.5000  0.5000  0.0000  0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    112    111    117    106    170    151    149    226


N (int>3sigma) =      0      0      0      0     28      0     35     35     56


Mean intensity =    0.0   -0.1   -0.0   -0.1   19.7   -0.0   62.0   65.7   62.7


Mean int/sigma =    0.0   -0.1   -0.1   -0.1   13.7   -0.1   25.6   26.4   25.6


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 1.130 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4     8    20
 N I>3s    4     4     8    20
 <I>   381.9 381.9 459.1 100.8
 <I/s> 164.1 164.1 172.0  67.2


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.046       38
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.036       29
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.039       39
           F432 1 1   209     A     Y     Y     N     N        4       2    0.050       40
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.048       32
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.050       41
 hhl, 00l, 0k0, h00, with too little data to consider diffraction symbol

 Fm-3m		 m-3m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x,-z                           (14) -y,-x,-z 
 (15)  y,-x, z                           (16) -y, x, z 
 (17)  x, z,-y                           (18) -x, z, y 
 (19) -x,-z,-y                           (20)  x,-z, y 
 (21)  z, y,-x                           (22)  z,-y, x 
 (23) -z, y, x                           (24) -z,-y,-x 
 (25) -x,-y,-z                           (26)  x, y,-z 
 (27)  x,-y, z                           (28) -x, y, z 
 (29) -z,-x,-y                           (30) -z, x, y 
 (31)  z, x,-y                           (32)  z,-x, y 
 (33) -y,-z,-x                           (34)  y,-z, x 
 (35) -y, z, x                           (36)  y, z,-x 
 (37) -y,-x, z                           (38)  y, x, z 
 (39) -y, x,-z                           (40)  y,-x,-z 
 (41) -x,-z, y                           (42)  x,-z,-y 
 (43)  x, z, y                           (44) -x, z,-y 
 (45) -z,-y, x                           (46) -z, y,-x 
 (47)  z,-y,-x                           (48)  z, y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295_auto in Fm-3m 
REM Fm-3m (#225 in standard setting)
CELL 0.02510   5.592862   5.557725   5.600473  90.1222  90.4300  90.3943
ZERR    3.00   5.592862   5.557725   5.600473  90.1222  90.4300  90.3943
LATT  4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x,-z 
SYMM -y,-x,-z 
SYMM  y,-x, z 
SYMM -y, x, z 
SYMM  x, z,-y 
SYMM -x, z, y 
SYMM -x,-z,-y 
SYMM  x,-z, y 
SYMM  z, y,-x 
SYMM  z,-y, x 
SYMM -z, y, x 
SYMM -z,-y,-x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5836 5.5836 5.5836 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 300,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 154
Resolution range: ( 5.558 - 0.806)
number of symmetry operations: 192
number of primitive operations: 48
space group: 225 F4/m-32/m
lattice type: F, laue group: m-3m
point group name: PGm-3m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  -Z

symmetry 14  -Y,  -X,  -Z

symmetry 15  Y,  -X,  Z

symmetry 16  -Y,  X,  Z

symmetry 17  X,  Z,  -Y

symmetry 18  -X,  Z,  Y

symmetry 19  -X,  -Z,  -Y

symmetry 20  X,  -Z,  Y

symmetry 21  Z,  Y,  -X

symmetry 22  Z,  -Y,  X

symmetry 23  -Z,  Y,  X

symmetry 24  -Z,  -Y,  -X

symmetry 25  -X,  -Y,  -Z

symmetry 26  X,  Y,  -Z

symmetry 27  X,  -Y,  Z

symmetry 28  -X,  Y,  Z

symmetry 29  -Z,  -X,  -Y

symmetry 30  -Z,  X,  Y

symmetry 31  Z,  X,  -Y

symmetry 32  Z,  -X,  Y

symmetry 33  -Y,  -Z,  -X

symmetry 34  Y,  -Z,  X

symmetry 35  -Y,  Z,  X

symmetry 36  Y,  Z,  -X

symmetry 37  -Y,  -X,  Z

symmetry 38  Y,  X,  Z

symmetry 39  -Y,  X,  -Z

symmetry 40  Y,  -X,  -Z

symmetry 41  -X,  -Z,  Y

symmetry 42  X,  -Z,  -Y

symmetry 43  X,  Z,  Y

symmetry 44  -X,  Z,  -Y

symmetry 45  -Z,  -Y,  X

symmetry 46  -Z,  Y,  -X

symmetry 47  Z,  -Y,  -X

symmetry 48  Z,  Y,  X

symmetry 49  X,  Y+1/2,  Z+1/2

symmetry 50  -X,  -Y+1/2,  Z+1/2

symmetry 51  -X,  Y+1/2,  -Z+1/2

symmetry 52  X,  -Y+1/2,  -Z+1/2

symmetry 53  Z,  X+1/2,  Y+1/2

symmetry 54  Z,  -X+1/2,  -Y+1/2

symmetry 55  -Z,  -X+1/2,  Y+1/2

symmetry 56  -Z,  X+1/2,  -Y+1/2

symmetry 57  Y,  Z+1/2,  X+1/2

symmetry 58  -Y,  Z+1/2,  -X+1/2

symmetry 59  Y,  -Z+1/2,  -X+1/2

symmetry 60  -Y,  -Z+1/2,  X+1/2

symmetry 61  Y,  X+1/2,  -Z+1/2

symmetry 62  -Y,  -X+1/2,  -Z+1/2

symmetry 63  Y,  -X+1/2,  Z+1/2

symmetry 64  -Y,  X+1/2,  Z+1/2

symmetry 65  X,  Z+1/2,  -Y+1/2

symmetry 66  -X,  Z+1/2,  Y+1/2

symmetry 67  -X,  -Z+1/2,  -Y+1/2

symmetry 68  X,  -Z+1/2,  Y+1/2

symmetry 69  Z,  Y+1/2,  -X+1/2

symmetry 70  Z,  -Y+1/2,  X+1/2

symmetry 71  -Z,  Y+1/2,  X+1/2

symmetry 72  -Z,  -Y+1/2,  -X+1/2

symmetry 73  -X,  -Y+1/2,  -Z+1/2

symmetry 74  X,  Y+1/2,  -Z+1/2

symmetry 75  X,  -Y+1/2,  Z+1/2

symmetry 76  -X,  Y+1/2,  Z+1/2

symmetry 77  -Z,  -X+1/2,  -Y+1/2

symmetry 78  -Z,  X+1/2,  Y+1/2

symmetry 79  Z,  X+1/2,  -Y+1/2

symmetry 80  Z,  -X+1/2,  Y+1/2

symmetry 81  -Y,  -Z+1/2,  -X+1/2

symmetry 82  Y,  -Z+1/2,  X+1/2

symmetry 83  -Y,  Z+1/2,  X+1/2

symmetry 84  Y,  Z+1/2,  -X+1/2

symmetry 85  -Y,  -X+1/2,  Z+1/2

symmetry 86  Y,  X+1/2,  Z+1/2

symmetry 87  -Y,  X+1/2,  -Z+1/2

symmetry 88  Y,  -X+1/2,  -Z+1/2

symmetry 89  -X,  -Z+1/2,  Y+1/2

symmetry 90  X,  -Z+1/2,  -Y+1/2

symmetry 91  X,  Z+1/2,  Y+1/2

symmetry 92  -X,  Z+1/2,  -Y+1/2

symmetry 93  -Z,  -Y+1/2,  X+1/2

symmetry 94  -Z,  Y+1/2,  -X+1/2

symmetry 95  Z,  -Y+1/2,  -X+1/2

symmetry 96  Z,  Y+1/2,  X+1/2

symmetry 97  X+1/2,  Y,  Z+1/2

symmetry 98  -X+1/2,  -Y,  Z+1/2

symmetry 99  -X+1/2,  Y,  -Z+1/2

symmetry 100  X+1/2,  -Y,  -Z+1/2

symmetry 101  Z+1/2,  X,  Y+1/2

symmetry 102  Z+1/2,  -X,  -Y+1/2

symmetry 103  -Z+1/2,  -X,  Y+1/2

symmetry 104  -Z+1/2,  X,  -Y+1/2

symmetry 105  Y+1/2,  Z,  X+1/2

symmetry 106  -Y+1/2,  Z,  -X+1/2

symmetry 107  Y+1/2,  -Z,  -X+1/2

symmetry 108  -Y+1/2,  -Z,  X+1/2

symmetry 109  Y+1/2,  X,  -Z+1/2

symmetry 110  -Y+1/2,  -X,  -Z+1/2

symmetry 111  Y+1/2,  -X,  Z+1/2

symmetry 112  -Y+1/2,  X,  Z+1/2

symmetry 113  X+1/2,  Z,  -Y+1/2

symmetry 114  -X+1/2,  Z,  Y+1/2

symmetry 115  -X+1/2,  -Z,  -Y+1/2

symmetry 116  X+1/2,  -Z,  Y+1/2

symmetry 117  Z+1/2,  Y,  -X+1/2

symmetry 118  Z+1/2,  -Y,  X+1/2

symmetry 119  -Z+1/2,  Y,  X+1/2

symmetry 120  -Z+1/2,  -Y,  -X+1/2

symmetry 121  -X+1/2,  -Y,  -Z+1/2

symmetry 122  X+1/2,  Y,  -Z+1/2

symmetry 123  X+1/2,  -Y,  Z+1/2

symmetry 124  -X+1/2,  Y,  Z+1/2

symmetry 125  -Z+1/2,  -X,  -Y+1/2

symmetry 126  -Z+1/2,  X,  Y+1/2

symmetry 127  Z+1/2,  X,  -Y+1/2

symmetry 128  Z+1/2,  -X,  Y+1/2

symmetry 129  -Y+1/2,  -Z,  -X+1/2

symmetry 130  Y+1/2,  -Z,  X+1/2

symmetry 131  -Y+1/2,  Z,  X+1/2

symmetry 132  Y+1/2,  Z,  -X+1/2

symmetry 133  -Y+1/2,  -X,  Z+1/2

symmetry 134  Y+1/2,  X,  Z+1/2

symmetry 135  -Y+1/2,  X,  -Z+1/2

symmetry 136  Y+1/2,  -X,  -Z+1/2

symmetry 137  -X+1/2,  -Z,  Y+1/2

symmetry 138  X+1/2,  -Z,  -Y+1/2

symmetry 139  X+1/2,  Z,  Y+1/2

symmetry 140  -X+1/2,  Z,  -Y+1/2

symmetry 141  -Z+1/2,  -Y,  X+1/2

symmetry 142  -Z+1/2,  Y,  -X+1/2

symmetry 143  Z+1/2,  -Y,  -X+1/2

symmetry 144  Z+1/2,  Y,  X+1/2

symmetry 145  X+1/2,  Y+1/2,  Z

symmetry 146  -X+1/2,  -Y+1/2,  Z

symmetry 147  -X+1/2,  Y+1/2,  -Z

symmetry 148  X+1/2,  -Y+1/2,  -Z

symmetry 149  Z+1/2,  X+1/2,  Y

symmetry 150  Z+1/2,  -X+1/2,  -Y

symmetry 151  -Z+1/2,  -X+1/2,  Y

symmetry 152  -Z+1/2,  X+1/2,  -Y

symmetry 153  Y+1/2,  Z+1/2,  X

symmetry 154  -Y+1/2,  Z+1/2,  -X

symmetry 155  Y+1/2,  -Z+1/2,  -X

symmetry 156  -Y+1/2,  -Z+1/2,  X

symmetry 157  Y+1/2,  X+1/2,  -Z

symmetry 158  -Y+1/2,  -X+1/2,  -Z

symmetry 159  Y+1/2,  -X+1/2,  Z

symmetry 160  -Y+1/2,  X+1/2,  Z

symmetry 161  X+1/2,  Z+1/2,  -Y

symmetry 162  -X+1/2,  Z+1/2,  Y

symmetry 163  -X+1/2,  -Z+1/2,  -Y

symmetry 164  X+1/2,  -Z+1/2,  Y

symmetry 165  Z+1/2,  Y+1/2,  -X

symmetry 166  Z+1/2,  -Y+1/2,  X

symmetry 167  -Z+1/2,  Y+1/2,  X

symmetry 168  -Z+1/2,  -Y+1/2,  -X

symmetry 169  -X+1/2,  -Y+1/2,  -Z

symmetry 170  X+1/2,  Y+1/2,  -Z

symmetry 171  X+1/2,  -Y+1/2,  Z

symmetry 172  -X+1/2,  Y+1/2,  Z

symmetry 173  -Z+1/2,  -X+1/2,  -Y

symmetry 174  -Z+1/2,  X+1/2,  Y

symmetry 175  Z+1/2,  X+1/2,  -Y

symmetry 176  Z+1/2,  -X+1/2,  Y

symmetry 177  -Y+1/2,  -Z+1/2,  -X

symmetry 178  Y+1/2,  -Z+1/2,  X

symmetry 179  -Y+1/2,  Z+1/2,  X

symmetry 180  Y+1/2,  Z+1/2,  -X

symmetry 181  -Y+1/2,  -X+1/2,  Z

symmetry 182  Y+1/2,  X+1/2,  Z

symmetry 183  -Y+1/2,  X+1/2,  -Z

symmetry 184  Y+1/2,  -X+1/2,  -Z

symmetry 185  -X+1/2,  -Z+1/2,  Y

symmetry 186  X+1/2,  -Z+1/2,  -Y

symmetry 187  X+1/2,  Z+1/2,  Y

symmetry 188  -X+1/2,  Z+1/2,  -Y

symmetry 189  -Z+1/2,  -Y+1/2,  X

symmetry 190  -Z+1/2,  Y+1/2,  -X

symmetry 191  Z+1/2,  -Y+1/2,  -X

symmetry 192  Z+1/2,  Y+1/2,  X

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_7295\exp_7295_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: Pm-3	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    910105-    89583       44       44        15       2.9      348790.52       8.98    0.023    0.019    0.035
     89583-     9313       30       26         7       3.7       26367.20       8.06    0.094    0.062    0.136
      9313-      211       21       20         7       2.9         296.15       0.60    0.663    0.446    0.963
       211-      131       28       28         7       4.0         161.85       0.26    1.022    0.591    3.266
       131-       51       29       29         7       4.1          76.34       0.16    0.959    0.548    5.235
        51-      -35       39       39         7       5.6          -5.92      -0.04    0.997    0.484    0.000
       -35-      -78       32       32         7       4.6         -62.42      -0.09    0.958    0.506    0.000
       -78-     -196       23       23         7       3.3        -145.98      -0.27    0.929    0.627    0.000
      -196-     -369       34       34         7       4.9        -257.43      -0.52    0.833    0.432    0.000
      -369-    -1492       20       20         7       2.9        -480.05      -0.82    0.758    0.475    0.000
-----------------------------------------------------------------------------------------------------------------
    910105-    -1492      300      295        78       3.8       54308.68       1.98    0.031    0.024    0.041
 

Statistics vs resolution - point group symmetry: Pm-3	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.58- 1.97       17       16        7                2.3      129609.79      2.04     0.042    0.041    0.058    0.996
  1.97- 1.55       22       22        7                3.1      223132.11      3.89     0.019    0.016    0.028    0.999
  1.55- 1.35       26       26        7                3.7       14237.10      0.49     0.143    0.130    0.183    0.973
  1.35- 1.22       27       27        7                3.9       92800.75      3.34     0.019    0.012    0.015    1.000
  1.22- 1.10       30       30        7                4.3       65510.90      1.26     0.006    0.004    0.007    1.000
  1.10- 1.04       29       28        7                4.0        4729.39      2.11     0.193    0.128    0.291    0.942
  1.04- 0.96       29       29        7                4.1       17092.62      0.86     0.091    0.061    0.106    0.993
  0.96- 0.92       28       27        6                4.5       67821.87      4.88     0.028    0.017    0.048    0.998
  0.92- 0.87       25       25        7                3.6       31191.25      1.36     0.035    0.032    0.045    0.996
  0.87- 0.81       67       65       16                4.1       14741.60      1.16     0.048    0.027    0.052    0.999
--------------------------------------------------------------------------------------------------------------------------
  5.58- 0.81      300      295       78                3.8       54308.68      1.98     0.031    0.024    0.041    0.998
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: Pm-3	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.58- 1.97       16        7        7   100.0        2.3      129609.79      2.99     0.042    0.041    0.058    0.996
  1.97- 1.55       22        7        7   100.0        3.1      223132.11      7.31     0.019    0.016    0.028    0.999
  1.55- 1.35       26        7        7   100.0        3.7       14237.10      0.50     0.143    0.130    0.183    0.973
  1.35- 1.22       27        7        7   100.0        3.9       92800.75      6.80     0.019    0.012    0.015    1.000
  1.22- 1.10       30        7        7   100.0        4.3       65510.90      2.65     0.006    0.004    0.007    1.000
  1.10- 1.04       28        7        7   100.0        4.0        4729.39      4.11     0.193    0.128    0.291    0.942
  1.04- 0.96       29        7        7   100.0        4.1       17092.62      1.45     0.091    0.061    0.106    0.993
  0.96- 0.92       27        7        6    85.7        4.5       67821.87     10.19     0.028    0.017    0.048    0.998
  0.92- 0.87       25        7        7   100.0        3.6       31191.25      1.94     0.035    0.032    0.045    0.996
  0.87- 0.81       65       16       16   100.0        4.1       14741.60      2.22     0.048    0.027    0.052    0.999
--------------------------------------------------------------------------------------------------------------------------
  5.58- 0.81      295       79       78    98.7        3.8       54308.68      3.76     0.031    0.024    0.041    0.998
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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:
      -0.003426    0.002784    0.000768   ( 18658.280948   66636.717673   53309.374139 )
       0.000851    0.002154   -0.003839   ( 22517.901287   80421.076025   64336.860820 )
      -0.002772   -0.002830   -0.002182   ( 17097.637965   61062.992733   48850.394186 )
   M - matrix:
       0.000001    0.000004    0.000000   ( 56.600576   131.761348   1106.654452 )
       0.000004    0.000020    0.000000   ( 131.761348    0.000007   131.761348 )
       0.000000    0.000000    0.000122   ( 1106.654452   131.761348   2212.585067 )
   Constraint
   UB - matrix:
      -0.003426    0.002784    0.000768   ( 18658.280948   66636.717673   53309.374139 )
       0.000851    0.002154   -0.003839   ( 22517.901287   80421.076025   64336.860820 )
      -0.002772   -0.002830   -0.002182   ( 17097.637965   61062.992733   48850.394186 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       6(2)   6(9)  6(6)       
      90(11) 90(7) 90(8) 
      V = 174(3) 
    unit cell:
       5.584(4)  5.584(4)  5.584(4)       
      90.0      90.0      90.0      
      V = 174.1(2) 
Laue class changed...
Laue class: 4/m3bar2/m - Friedel mate is equivalent
Point group: m-3m
Lattice type: F-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 3.00
***************************************************************************************

Run 1 Omega scan: (-60.000 - -17.750,169 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
PROFFIT INFO: signal sum: min=-2069.0000 max=115774.0000
PROFFIT INFO: signal sum lp corr: min=-2.1964 max=926.0932
PROFFIT INFO: background sum: min=309.0000 max=38840.0000
PROFFIT INFO: background sum sig2: min=388.0000 max=34710.0000
PROFFIT INFO: num of signal pixels: min=198 max=1123
PROFFIT INFO: Inet: min=5268.3618 max=926093.1875
PROFFIT INFO: sig(Inet): min=511.7578 max=3638.7422
PROFFIT INFO: Inet/sig(Inet): min=7.15 max=303.38
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      125     214     225     225     226     228     250     270     290     334     374
Percent     33.4    57.2    60.2    60.2    60.4    61.0    66.8    72.2    77.5    89.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          301    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          301    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    926093-    637738             7        769660.00         260.63     100.00
    582264-    490310             7        517468.76         163.21     100.00
    486028-    257806             7        332754.96         140.70     100.00
    251500-    185080             7        211949.44         101.68     100.00
    182314-    162252             7        168008.43          95.54     100.00
    162233-    140335             7        152677.89          81.11     100.00
     86786-     54073             7         67420.50          48.36     100.00
     51280-     21110             7         36103.44          33.26     100.00
     19729-     12471             7         15989.23          17.23     100.00
     12203-      5268            11          9277.03          12.64     100.00
------------------------------------------------------------------------------------
    926093-      5268            74        216301.03          90.96     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97             7        681821.13         259.76      100.00
      1.68-      1.61             7        311539.55         131.85      100.00
      1.40-      1.28             7         93528.28          63.51      100.00
      1.28-      1.14             7        454190.33         150.94      100.00
      1.14-      1.07             7        154674.43          53.14      100.00
      1.07-      0.94             7         79161.34          46.24      100.00
      0.94-      0.94             7         11340.41          16.21      100.00
      0.94-      0.93             7        225983.66         100.70      100.00
      0.93-      0.85             7        132092.49          65.56      100.00
      0.85-      0.81            11         90541.33          46.88      100.00
------------------------------------------------------------------------------------
      3.22-      0.81            74        216301.03          90.96      100.00
 
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_7295\plots_red\exp_7295_auto_absscale.dat
Started at Thu Sep 19 11:36:57 2024
Sorting 74 observations
19 unique observations with >     7.00 F2/sig(F2)
74 observations in 1 runs
Run #  start #  end #  total #
    1       6     165     160
Total number of frames 160
Maximum number of 19 frame scales suggested for reliable scaling
Glued frame scales: 9 frame = 1 scale
74 observations in 1 runs
Run #  start #  end #  total #
    1       0      18      19
Total number of frames 19
74 observations >     7.00 F2/sig(F2)
74 observations in 1 runs
Run #  start #  end #  total #
    1       0      18      19
Total number of frames 19
Removing 'redundancy=1' reflections
Average redundancy: 3.9 (Out of 74 removed 0 = 74, unique = 19)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 4/m3bar2/m
 
74 observations in 1 runs
Run #  start #  end #  total #
    1       0      18      19
Total number of frames 19
19 unique data precomputed (should be 19)
19 unique data with 74 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 3.9 (Out of 74 removed 0 = 74, unique = 19)
19 unique data precomputed (should be 19)
19 unique data with 74 observations
RMS deviation of equivalent data = 0.06125
Rint = 0.05315
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.05315,  wR=   0.06232
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.05115,  wR=   0.06082,  Acormin=0.783,  Acormax=0.871, Acor_av=0.840
 F test:    Probability=0.000, F=     0.982
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.05171,  wR=   0.05957,  Acormin=0.779,  Acormax=0.883, Acor_av=0.845
 F test:    Probability=0.000, F=     0.903

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:    0.05315
There are 19 active scales (one needs to be fixed)
Refinement control: frame scale #6 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 23 pars with 276 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.06125
Using Levenberg-Marquardt:    0.00010
New wR=   0.05165
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.05315 with corrections    0.03875
Rint for all data:        0.05315 with corrections    0.03875
0 observations identified as outliers and rejected
Cycle 2
wR=   0.05165
Using Levenberg-Marquardt:    0.00001
New wR=   0.05154
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.05315 with corrections    0.03763
Rint for all data:        0.05315 with corrections    0.03763
0 observations identified as outliers and rejected
Cycle 3
wR=   0.05154
Using Levenberg-Marquardt:    0.00000
New wR=   0.05193
Using Levenberg-Marquardt:    0.00001
New wR=   0.05192
Using Levenberg-Marquardt:    0.00010
New wR=   0.05187
Using Levenberg-Marquardt:    0.00100
New wR=   0.05184
Using Levenberg-Marquardt:    0.01000
New wR=   0.05185
Using Levenberg-Marquardt:    0.10000
New wR=   0.05182
Using Levenberg-Marquardt:    1.00000
New wR=   0.05168
Using Levenberg-Marquardt:   10.00000
New wR=   0.05157
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.05315 with corrections    0.03759
Rint for all data:        0.05315 with corrections    0.03759
Final wR=   0.05157
Final frame scales: Min=  0.9441 Max=  1.1812
Final absorption correction factors: Amin=  0.9383 Amax=  1.0265
PROFFIT INFO: Inet (after scale3 abspack): min=5309.7720 max=895170.3125
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=572.7360 max=3689.4797

******************************************************************************
*                 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_7295\exp_7295_auto.tmp
Laue: 13, Friedel: 1
Min/max for: run:1/1 frame:7/166
74 reflections read from tmp file
8 reflections are rejected (8 as outliers, 0 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9+
Number of groups:       0      5      2      2      3      3      0      0      1

Initial Chi^2=   2.05415
Negative value encountered! Resetting parameters to initial values...
Cycle 1, Chi^2=   0.87747
Current error model SIG(F2)^2 =  21.49*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Cycle 2, Chi^2=   1.00000
Current error model SIG(F2)^2 =  18.86*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Final Chi^2=   1.00000
Final error model SIG(F2)^2 =  18.86*(I_RAW + I_BACK)+(0.00000*<F2>)^2
Not enough unique data to fit reliable error model
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    895170-    558638             7        756425.03         246.08     100.00
    553039-    503879             7        531813.72         178.53     100.00
    503317-    257869             7        337910.25         139.92     100.00
    257088-    174317             7        206214.04          97.80     100.00
    172786-    165768             7        168643.26          90.33     100.00
    163806-    141790             7        154230.62          90.20     100.00
     90948-     53940             7         66814.83          48.36     100.00
     52630-     19657             7         34895.10          33.05     100.00
     19051-     13055             7         15933.09          18.93     100.00
     12792-      5310            11          9518.23          11.69     100.00
------------------------------------------------------------------------------------
    895170-      5310            74        216417.03          90.96     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97             7        663647.99         259.76      100.00
      1.68-      1.61             7        323330.63         131.85      100.00
      1.40-      1.28             7         85588.54          63.51      100.00
      1.28-      1.14             7        469407.99         150.94      100.00
      1.14-      1.07             7        158089.02          53.14      100.00
      1.07-      0.94             7         79068.27          46.24      100.00
      0.94-      0.94             7         11892.45          16.21      100.00
      0.94-      0.93             7        226345.71         100.70      100.00
      0.93-      0.85             7        126113.53          65.56      100.00
      0.85-      0.81            11         91861.02          46.88      100.00
------------------------------------------------------------------------------------
      3.22-      0.81            74        216417.03          90.96      100.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97             7        663647.99         259.76      100.00
      3.22-      1.61            14        493489.31         195.80      100.00
      3.22-      1.28            21        357522.39         151.71      100.00
      3.22-      1.14            28        385493.79         151.51      100.00
      3.22-      1.07            35        340012.84         131.84      100.00
      3.22-      0.94            42        296522.07         117.57      100.00
      3.22-      0.94            49        255860.70         103.09      100.00
      3.22-      0.93            56        252171.33         102.79      100.00
      3.22-      0.85            63        238164.90          98.66      100.00
      3.22-      0.81            74        216417.03          90.96      100.00
------------------------------------------------------------------------------------
      3.22-      0.81            74        216417.03          90.96      100.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:895170.312,used system gain:1.0)!

Without outlier rejection...
Rint      0.038; Rsigma      0.008:  data 74  -> merged 19
With outlier rejection (microED)...
Rint      0.029; Rsigma      0.007:  data 53  -> merged 19
Rejected total: 21, method 'ADD' 21, method 'SUB' 0

Completeness
direct cell (a, b, c) = (5.584, 5.584, 5.584), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805917, 3.223667


completeness table (Laue group: Fm-3m, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.60 -    3.22        2        2     2.00   100.00        4
   2.79 -    1.97        2        2     2.50   100.00        5
   1.68 -    1.61        2        2     3.00   100.00        6
   1.40 -    1.28        2        2     2.00   100.00        4
   1.25 -    1.14        2        2     4.00   100.00        8
   1.07 -    1.07        2        2     2.00   100.00        4
   0.99 -    0.94        2        2     4.00   100.00        8
   0.93 -    0.93        2        2     3.50   100.00        7
   0.88 -    0.85        2        2     2.50   100.00        5
   0.84 -    0.81        2        2     2.00   100.00        4
 ---------------------------------------------------------------
   5.60 -    0.81       20       20     2.75   100.00       55
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:36:56 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: 

   5.592862   5.557725   5.600473  90.1222  90.4300  90.3943 

     295 Reflections read from file exp_7295_auto.hkl

     226 Reflections used for space-group determination (up to diffraction limit of 0.88A); mean (I/sigma) =   25.61


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


N (total) =           0    112    111    117    106    170    151    149    226


N (int>3sigma) =      0      0      0      0     28      0     35     35     56


Mean intensity =    0.0   -0.1   -0.0   -0.1   19.7   -0.0   62.0   65.7   62.7


Mean int/sigma =    0.0   -0.1   -0.1   -0.1   13.7   -0.1   25.6   26.4   25.6

Lattice type: F chosen          Volume:       174.07

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.929    3.941    3.943   60.24   60.23   60.63 

Niggli form:     a.a =    15.435      b.b =    15.530      c.c =    15.544
                 b.c =     7.712      a.c =     7.691      a.b =     7.593 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.192         CUBIC F-lattice R(int) = 0.039 [    39] Vol =    174.1
Cell:    5.593   5.558   5.600   90.12   90.43   90.39    Volume:       174.07
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.170  RHOMBOHEDRAL R-lattice R(int) = 0.060 [    28] Vol =    130.6
Cell:    3.972   3.949   9.618   90.34   89.83  120.08    Volume:       130.56
Matrix: 0.5000  0.0000 -0.5000  0.0000 -0.5000  0.5000 -1.0000 -1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 2]  err=   0.170  RHOMBOHEDRAL R-lattice R(int) = 0.018 [     7] Vol =    130.6 Trigonal
Cell:    3.972   3.949   9.618   90.34   89.83  120.08    Volume:       130.56
Matrix: 0.5000  0.0000 -0.5000  0.0000 -0.5000  0.5000 -1.0000 -1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.159  RHOMBOHEDRAL R-lattice R(int) = 0.065 [    33] Vol =    130.6
Cell:    3.929   3.972   9.676   90.05   89.93  120.16    Volume:       130.56
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.159  RHOMBOHEDRAL R-lattice R(int) = 0.039 [    11] Vol =    130.6 Trigonal
Cell:    3.929   3.972   9.676   90.05   89.93  120.16    Volume:       130.56
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.128  ORTHORHOMBIC I-lattice R(int) = 0.039 [    32] Vol =     87.0
Cell:    3.929   3.956   5.600   90.22   89.61   90.36    Volume:        87.04
Matrix:-0.5000 -0.5000  0.0000  0.5000 -0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.287  ORTHORHOMBIC I-lattice R(int) = 0.044 [    31] Vol =     87.0
Cell:    3.943   5.558   3.972   89.81   89.92   90.37    Volume:        87.04
Matrix: 0.5000  0.0000  0.5000  0.0000  1.0000  0.0000 -0.5000  0.0000  0.5000
------------------------------------------------------------------------------
Option: [10]  err=   0.101    MONOCLINIC I-lattice R(int) = 0.034 [    54] Vol =     87.0
Cell:    3.943   3.972   5.558   90.19   90.37   90.08    Volume:        87.04
Matrix: 0.5000  0.0000  0.5000  0.5000  0.0000 -0.5000  0.0000  1.0000  0.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.096    MONOCLINIC I-lattice R(int) = 0.033 [    51] Vol =     87.0
Cell:    3.929   3.956   5.600   89.78   90.39   90.36    Volume:        87.04
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.032 [    25] Vol =     43.5
Cell:    3.929   3.941   3.943   60.24   60.23   60.63    Volume:        43.52
Matrix: 0.5000  0.5000  0.0000  0.0000  0.5000  0.5000  0.5000  0.0000  0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    112    111    117    106    170    151    149    226


N (int>3sigma) =      0      0      0      0     28      0     35     35     56


Mean intensity =    0.0   -0.1   -0.0   -0.1   19.7   -0.0   62.0   65.7   62.7


Mean int/sigma =    0.0   -0.1   -0.1   -0.1   13.7   -0.1   25.6   26.4   25.6


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 1.130 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4     8    20
 N I>3s    4     4     8    20
 <I>   381.9 381.9 459.1 100.8
 <I/s> 164.1 164.1 172.0  67.2


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.046       38
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.036       29
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.039       39
           F432 1 1   209     A     Y     Y     N     N        4       2    0.050       40
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.048       32
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.050       41
 hhl, 00l, 0k0, h00, with too little data to consider diffraction symbol

 Fm-3m		 m-3m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x,-z                           (14) -y,-x,-z 
 (15)  y,-x, z                           (16) -y, x, z 
 (17)  x, z,-y                           (18) -x, z, y 
 (19) -x,-z,-y                           (20)  x,-z, y 
 (21)  z, y,-x                           (22)  z,-y, x 
 (23) -z, y, x                           (24) -z,-y,-x 
 (25) -x,-y,-z                           (26)  x, y,-z 
 (27)  x,-y, z                           (28) -x, y, z 
 (29) -z,-x,-y                           (30) -z, x, y 
 (31)  z, x,-y                           (32)  z,-x, y 
 (33) -y,-z,-x                           (34)  y,-z, x 
 (35) -y, z, x                           (36)  y, z,-x 
 (37) -y,-x, z                           (38)  y, x, z 
 (39) -y, x,-z                           (40)  y,-x,-z 
 (41) -x,-z, y                           (42)  x,-z,-y 
 (43)  x, z, y                           (44) -x, z,-y 
 (45) -z,-y, x                           (46) -z, y,-x 
 (47)  z,-y,-x                           (48)  z, y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295_auto in Fm-3m 
REM Fm-3m (#225 in standard setting)
CELL 0.02510   5.592862   5.557725   5.600473  90.1222  90.4300  90.3943
ZERR    3.00   5.592862   5.557725   5.600473  90.1222  90.4300  90.3943
LATT  4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x,-z 
SYMM -y,-x,-z 
SYMM  y,-x, z 
SYMM -y, x, z 
SYMM  x, z,-y 
SYMM -x, z, y 
SYMM -x,-z,-y 
SYMM  x,-z, y 
SYMM  z, y,-x 
SYMM  z,-y, x 
SYMM -z, y, x 
SYMM -z,-y,-x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5836 5.5836 5.5836 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 74,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 63
Resolution range: ( 3.225 - 0.806)
number of symmetry operations: 192
number of primitive operations: 48
space group: 225 F4/m-32/m
lattice type: F, laue group: m-3m
point group name: PGm-3m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  -Z

symmetry 14  -Y,  -X,  -Z

symmetry 15  Y,  -X,  Z

symmetry 16  -Y,  X,  Z

symmetry 17  X,  Z,  -Y

symmetry 18  -X,  Z,  Y

symmetry 19  -X,  -Z,  -Y

symmetry 20  X,  -Z,  Y

symmetry 21  Z,  Y,  -X

symmetry 22  Z,  -Y,  X

symmetry 23  -Z,  Y,  X

symmetry 24  -Z,  -Y,  -X

symmetry 25  -X,  -Y,  -Z

symmetry 26  X,  Y,  -Z

symmetry 27  X,  -Y,  Z

symmetry 28  -X,  Y,  Z

symmetry 29  -Z,  -X,  -Y

symmetry 30  -Z,  X,  Y

symmetry 31  Z,  X,  -Y

symmetry 32  Z,  -X,  Y

symmetry 33  -Y,  -Z,  -X

symmetry 34  Y,  -Z,  X

symmetry 35  -Y,  Z,  X

symmetry 36  Y,  Z,  -X

symmetry 37  -Y,  -X,  Z

symmetry 38  Y,  X,  Z

symmetry 39  -Y,  X,  -Z

symmetry 40  Y,  -X,  -Z

symmetry 41  -X,  -Z,  Y

symmetry 42  X,  -Z,  -Y

symmetry 43  X,  Z,  Y

symmetry 44  -X,  Z,  -Y

symmetry 45  -Z,  -Y,  X

symmetry 46  -Z,  Y,  -X

symmetry 47  Z,  -Y,  -X

symmetry 48  Z,  Y,  X

symmetry 49  X,  Y+1/2,  Z+1/2

symmetry 50  -X,  -Y+1/2,  Z+1/2

symmetry 51  -X,  Y+1/2,  -Z+1/2

symmetry 52  X,  -Y+1/2,  -Z+1/2

symmetry 53  Z,  X+1/2,  Y+1/2

symmetry 54  Z,  -X+1/2,  -Y+1/2

symmetry 55  -Z,  -X+1/2,  Y+1/2

symmetry 56  -Z,  X+1/2,  -Y+1/2

symmetry 57  Y,  Z+1/2,  X+1/2

symmetry 58  -Y,  Z+1/2,  -X+1/2

symmetry 59  Y,  -Z+1/2,  -X+1/2

symmetry 60  -Y,  -Z+1/2,  X+1/2

symmetry 61  Y,  X+1/2,  -Z+1/2

symmetry 62  -Y,  -X+1/2,  -Z+1/2

symmetry 63  Y,  -X+1/2,  Z+1/2

symmetry 64  -Y,  X+1/2,  Z+1/2

symmetry 65  X,  Z+1/2,  -Y+1/2

symmetry 66  -X,  Z+1/2,  Y+1/2

symmetry 67  -X,  -Z+1/2,  -Y+1/2

symmetry 68  X,  -Z+1/2,  Y+1/2

symmetry 69  Z,  Y+1/2,  -X+1/2

symmetry 70  Z,  -Y+1/2,  X+1/2

symmetry 71  -Z,  Y+1/2,  X+1/2

symmetry 72  -Z,  -Y+1/2,  -X+1/2

symmetry 73  -X,  -Y+1/2,  -Z+1/2

symmetry 74  X,  Y+1/2,  -Z+1/2

symmetry 75  X,  -Y+1/2,  Z+1/2

symmetry 76  -X,  Y+1/2,  Z+1/2

symmetry 77  -Z,  -X+1/2,  -Y+1/2

symmetry 78  -Z,  X+1/2,  Y+1/2

symmetry 79  Z,  X+1/2,  -Y+1/2

symmetry 80  Z,  -X+1/2,  Y+1/2

symmetry 81  -Y,  -Z+1/2,  -X+1/2

symmetry 82  Y,  -Z+1/2,  X+1/2

symmetry 83  -Y,  Z+1/2,  X+1/2

symmetry 84  Y,  Z+1/2,  -X+1/2

symmetry 85  -Y,  -X+1/2,  Z+1/2

symmetry 86  Y,  X+1/2,  Z+1/2

symmetry 87  -Y,  X+1/2,  -Z+1/2

symmetry 88  Y,  -X+1/2,  -Z+1/2

symmetry 89  -X,  -Z+1/2,  Y+1/2

symmetry 90  X,  -Z+1/2,  -Y+1/2

symmetry 91  X,  Z+1/2,  Y+1/2

symmetry 92  -X,  Z+1/2,  -Y+1/2

symmetry 93  -Z,  -Y+1/2,  X+1/2

symmetry 94  -Z,  Y+1/2,  -X+1/2

symmetry 95  Z,  -Y+1/2,  -X+1/2

symmetry 96  Z,  Y+1/2,  X+1/2

symmetry 97  X+1/2,  Y,  Z+1/2

symmetry 98  -X+1/2,  -Y,  Z+1/2

symmetry 99  -X+1/2,  Y,  -Z+1/2

symmetry 100  X+1/2,  -Y,  -Z+1/2

symmetry 101  Z+1/2,  X,  Y+1/2

symmetry 102  Z+1/2,  -X,  -Y+1/2

symmetry 103  -Z+1/2,  -X,  Y+1/2

symmetry 104  -Z+1/2,  X,  -Y+1/2

symmetry 105  Y+1/2,  Z,  X+1/2

symmetry 106  -Y+1/2,  Z,  -X+1/2

symmetry 107  Y+1/2,  -Z,  -X+1/2

symmetry 108  -Y+1/2,  -Z,  X+1/2

symmetry 109  Y+1/2,  X,  -Z+1/2

symmetry 110  -Y+1/2,  -X,  -Z+1/2

symmetry 111  Y+1/2,  -X,  Z+1/2

symmetry 112  -Y+1/2,  X,  Z+1/2

symmetry 113  X+1/2,  Z,  -Y+1/2

symmetry 114  -X+1/2,  Z,  Y+1/2

symmetry 115  -X+1/2,  -Z,  -Y+1/2

symmetry 116  X+1/2,  -Z,  Y+1/2

symmetry 117  Z+1/2,  Y,  -X+1/2

symmetry 118  Z+1/2,  -Y,  X+1/2

symmetry 119  -Z+1/2,  Y,  X+1/2

symmetry 120  -Z+1/2,  -Y,  -X+1/2

symmetry 121  -X+1/2,  -Y,  -Z+1/2

symmetry 122  X+1/2,  Y,  -Z+1/2

symmetry 123  X+1/2,  -Y,  Z+1/2

symmetry 124  -X+1/2,  Y,  Z+1/2

symmetry 125  -Z+1/2,  -X,  -Y+1/2

symmetry 126  -Z+1/2,  X,  Y+1/2

symmetry 127  Z+1/2,  X,  -Y+1/2

symmetry 128  Z+1/2,  -X,  Y+1/2

symmetry 129  -Y+1/2,  -Z,  -X+1/2

symmetry 130  Y+1/2,  -Z,  X+1/2

symmetry 131  -Y+1/2,  Z,  X+1/2

symmetry 132  Y+1/2,  Z,  -X+1/2

symmetry 133  -Y+1/2,  -X,  Z+1/2

symmetry 134  Y+1/2,  X,  Z+1/2

symmetry 135  -Y+1/2,  X,  -Z+1/2

symmetry 136  Y+1/2,  -X,  -Z+1/2

symmetry 137  -X+1/2,  -Z,  Y+1/2

symmetry 138  X+1/2,  -Z,  -Y+1/2

symmetry 139  X+1/2,  Z,  Y+1/2

symmetry 140  -X+1/2,  Z,  -Y+1/2

symmetry 141  -Z+1/2,  -Y,  X+1/2

symmetry 142  -Z+1/2,  Y,  -X+1/2

symmetry 143  Z+1/2,  -Y,  -X+1/2

symmetry 144  Z+1/2,  Y,  X+1/2

symmetry 145  X+1/2,  Y+1/2,  Z

symmetry 146  -X+1/2,  -Y+1/2,  Z

symmetry 147  -X+1/2,  Y+1/2,  -Z

symmetry 148  X+1/2,  -Y+1/2,  -Z

symmetry 149  Z+1/2,  X+1/2,  Y

symmetry 150  Z+1/2,  -X+1/2,  -Y

symmetry 151  -Z+1/2,  -X+1/2,  Y

symmetry 152  -Z+1/2,  X+1/2,  -Y

symmetry 153  Y+1/2,  Z+1/2,  X

symmetry 154  -Y+1/2,  Z+1/2,  -X

symmetry 155  Y+1/2,  -Z+1/2,  -X

symmetry 156  -Y+1/2,  -Z+1/2,  X

symmetry 157  Y+1/2,  X+1/2,  -Z

symmetry 158  -Y+1/2,  -X+1/2,  -Z

symmetry 159  Y+1/2,  -X+1/2,  Z

symmetry 160  -Y+1/2,  X+1/2,  Z

symmetry 161  X+1/2,  Z+1/2,  -Y

symmetry 162  -X+1/2,  Z+1/2,  Y

symmetry 163  -X+1/2,  -Z+1/2,  -Y

symmetry 164  X+1/2,  -Z+1/2,  Y

symmetry 165  Z+1/2,  Y+1/2,  -X

symmetry 166  Z+1/2,  -Y+1/2,  X

symmetry 167  -Z+1/2,  Y+1/2,  X

symmetry 168  -Z+1/2,  -Y+1/2,  -X

symmetry 169  -X+1/2,  -Y+1/2,  -Z

symmetry 170  X+1/2,  Y+1/2,  -Z

symmetry 171  X+1/2,  -Y+1/2,  Z

symmetry 172  -X+1/2,  Y+1/2,  Z

symmetry 173  -Z+1/2,  -X+1/2,  -Y

symmetry 174  -Z+1/2,  X+1/2,  Y

symmetry 175  Z+1/2,  X+1/2,  -Y

symmetry 176  Z+1/2,  -X+1/2,  Y

symmetry 177  -Y+1/2,  -Z+1/2,  -X

symmetry 178  Y+1/2,  -Z+1/2,  X

symmetry 179  -Y+1/2,  Z+1/2,  X

symmetry 180  Y+1/2,  Z+1/2,  -X

symmetry 181  -Y+1/2,  -X+1/2,  Z

symmetry 182  Y+1/2,  X+1/2,  Z

symmetry 183  -Y+1/2,  X+1/2,  -Z

symmetry 184  Y+1/2,  -X+1/2,  -Z

symmetry 185  -X+1/2,  -Z+1/2,  Y

symmetry 186  X+1/2,  -Z+1/2,  -Y

symmetry 187  X+1/2,  Z+1/2,  Y

symmetry 188  -X+1/2,  Z+1/2,  -Y

symmetry 189  -Z+1/2,  -Y+1/2,  X

symmetry 190  -Z+1/2,  Y+1/2,  -X

symmetry 191  Z+1/2,  -Y+1/2,  -X

symmetry 192  Z+1/2,  Y+1/2,  X

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_7295\exp_7295_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: Fm-3m	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    881486-   165508       34       30        10       3.0      432096.65     163.30    0.027    0.024    0.048
    165508-   160114        3        2         1       2.0      153778.79      76.42    0.078    0.078    0.110
    160114-    90328        2        2         1       2.0       90327.91      47.17    0.007    0.007    0.010
     90328-    59119        2        2         1       2.0       59119.49      44.93    0.072    0.072    0.101
     59119-    52639        6        2         1       2.0       47198.63      47.70    0.026    0.026    0.037
     52639-    21858        6        2         1       2.0       16955.86      21.03    0.124    0.124    0.175
     21858-    14179        2        2         1       2.0       14178.70      12.22    0.252    0.252    0.357
     14179-    11753        9        6         1       6.0       10210.46      13.40    0.043    0.019    0.048
     11753-     9638        5        3         1       3.0        6682.40       8.51    0.139    0.098    0.170
      9638-        0        0        0         0       0.0           0.00       0.00    0.000    0.000    0.000
-----------------------------------------------------------------------------------------------------------------
    881486-        0       69       51        18       2.8      270731.92     107.92    0.030    0.026    0.051
 

Statistics vs resolution - point group symmetry: Fm-3m	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 2.79        2        2        1                2.0      397106.97    197.62     0.058    0.058    0.081    0.000
  2.79- 1.97        2        2        1                2.0      603431.28    283.19     0.087    0.087    0.123    0.000
  1.97- 1.68        3        3        1                3.0      881486.48    285.56     0.010    0.007    0.013    0.000
  1.68- 1.61        5        4        1                4.0      164025.66    104.77     0.014    0.008    0.016    0.000
  1.61- 1.40        2        2        1                2.0      717886.34    200.68     0.050    0.050    0.071    0.000
  1.40- 1.28        2        2        1                2.0      171220.86    100.51     0.059    0.059    0.084    0.000
  1.28- 1.25        6        2        1                2.0       47198.63     47.70     0.026    0.026    0.037    0.000
  1.25- 1.14        4        4        1                4.0      550524.67    179.95     0.010    0.006    0.011    0.000
  1.14- 1.07        4        4        1                4.0      507948.63    141.81     0.009    0.005    0.010    0.000
  1.07- 0.81       39       26        9                2.9       92276.33     49.29     0.036    0.030    0.060    0.994
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       69       51       18                2.8      270731.92    107.92     0.030    0.026    0.051    0.993
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: Fm-3m	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 2.79        2        1        1   100.0        2.0      397106.97    279.63     0.058    0.058    0.081    0.000
  2.79- 1.97        2        1        1   100.0        2.0      603431.28    400.99     0.087    0.087    0.123    0.000
  1.97- 1.68        3        1        1   100.0        3.0      881486.48    488.96     0.010    0.007    0.013    0.000
  1.68- 1.61        4        1        1   100.0        4.0      164025.66    200.69     0.014    0.008    0.016    0.000
  1.61- 1.40        2        1        1   100.0        2.0      717886.34    283.82     0.050    0.050    0.071    0.000
  1.40- 1.28        2        1        1   100.0        2.0      171220.86    142.22     0.059    0.059    0.084    0.000
  1.28- 1.25        2        1        1   100.0        2.0       47198.63     63.91     0.026    0.026    0.037    0.000
  1.25- 1.14        4        1        1   100.0        4.0      550524.67    354.86     0.010    0.006    0.011    0.000
  1.14- 1.07        4        1        1   100.0        4.0      507948.63    283.53     0.009    0.005    0.010    0.000
  1.07- 0.81       26       10        9    90.0        2.9       92276.33     86.94     0.036    0.030    0.060    0.994
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       51       19       18    94.7        2.8      270731.92    184.80     0.030    0.026    0.051    0.993
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7295/exp_7295_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 53 reflections on 169 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 110 reflections on 13 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 88 reflections on 13 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_cap
AUTOCHEM INFO: Data set successfully validated for the use with AutoChem 6 (Thu Sep 19 11:36:58 2024)
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO:  _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
AC6 unit cell: 5.59282 5.55769 5.60048 90.12300 90.43014 90.39437
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_7295\struct\olex2_exp_7295_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\exp_7295_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
DC FULLAUTOANALYSECONCURRENT

Process information (Thu Sep 19 11:37:22 2024)
ID: 16048; threads 62; handles 1563; mem 750576.00 (6121744.00)kB; time: 2d 23h 41m 26s

MEMORY INFO: Memory PF:14255.0, Ph:8494.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:730.8,peak PF: 966.5, WS: 340.5, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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 11:37:22 2024)
ID: 16048; threads 62; handles 1564; mem 766840.00 (6120284.00)kB; time: 2d 23h 41m 27s

MEMORY INFO: Memory PF:14271.0, Ph:8515.0, V:5973.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:745.1,peak PF: 966.5, WS: 354.4, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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 11:37:22 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.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  387.94546 Y  193.40195
   - 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_7295\exp_7295.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:37:22 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 1710 peaks in the peak location table
1710 peak locations are merged to 396 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 396 unindexed peaks to the CrysAlis peak table (396 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:37:25 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
282 peak differences on 216 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 1726738645!
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:   1 257(sub) 278(all), cF( 1,12)    5.59    5.59    5.56  90.42  89.94  89.75 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:   2 255(sub) 278(all), aP(31, 0)    6.80    6.85    8.85  82.80  75.00  80.45 pr:    391.01, r:     391.01
UM TTTSOLUTION  3:   3 231(sub) 277(all), hP(12, 9)    3.94    3.96    9.62  90.17  89.65 119.83 pr:    130.27, r:     130.27
UM TTTSOLUTION  4:   4 259(sub) 277(all), tI(18, 7)    8.81    8.82    5.59  89.73  90.00  90.54 pr:    217.21, r:     434.42
UM TTTSOLUTION  5:   5 257(sub) 266(all), mC(39, 2)   13.11    3.93   11.87  89.64  95.63  89.77 pr:    304.29, r:     608.58
UM TTTSOLUTION  6:   6 251(sub) 264(all), mI(27, 2)   11.18    3.94   13.03  90.36 114.92  89.87 pr:    260.55, r:     521.10
UM TTTSOLUTION  7:   7 266(sub) 242(all), hR( 9, 8)    3.93    3.95   19.39  89.86  90.32 119.86 pr:     86.86, r:     260.59
Peak table: 282(sub) 282(all)
Best cell:   257 indexed, Niggli cF( 1,12):     5.59     5.59     5.56    90.42    89.94    89.75 prim:     43.46, red:     173.84
UM TTTSOLUTION  1:   8 257(sub) 278(all), cF( 1,12)    5.59    5.59    5.56  90.42  89.94  89.75 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:   9 251(sub) 278(all), aP(31, 0)    6.81    6.85    7.89  73.04  89.71  80.59 pr:    347.30, r:     347.30
UM TTTSOLUTION  3:  10 255(sub) 278(all), aP(31, 0)    6.80    6.85    8.85  82.80  75.00  80.45 pr:    391.01, r:     391.01
UM TTTSOLUTION  4:  11 259(sub) 277(all), tI(18, 7)    8.81    8.82    5.59  89.73  90.00  90.54 pr:    217.21, r:     434.42
UM TTTSOLUTION  5:  12 267(sub) 276(all), hP(12, 9)    3.93    3.94    9.68  90.04  89.87 119.54 pr:    130.37, r:     130.37
UM TTTSOLUTION  6:  13 248(sub) 273(all), tI(15, 7)    5.56    5.59   11.17  89.79  89.61  90.05 pr:    173.72, r:     347.44
UM TTTSOLUTION  7:  14 257(sub) 266(all), mC(39, 2)   13.11    3.93   11.87  89.64  95.63  89.77 pr:    304.29, r:     608.58
Peak table: 282(sub) 282(all)
Best cell:   257 indexed, Niggli cF( 1,12):     5.59     5.59     5.56    90.42    89.94    89.75 prim:     43.46, red:     173.84
UM TTTSOLUTION  1:  15 257(sub) 278(all), cF( 1,12)    5.59    5.59    5.56  90.42  89.94  89.75 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:  16 275(sub) 278(all), aP(44, 0)    6.82    6.84    6.84 100.19 119.83  99.17 pr:    260.78, r:     260.78
UM TTTSOLUTION  3:  17 251(sub) 278(all), aP(31, 0)    6.81    6.85    7.89  73.04  89.71  80.59 pr:    347.30, r:     347.30
UM TTTSOLUTION  4:  18 255(sub) 278(all), aP(31, 0)    6.80    6.85    8.85  82.80  75.00  80.45 pr:    391.01, r:     391.01
UM TTTSOLUTION  5:  19 259(sub) 277(all), tI(18, 7)    8.81    8.82    5.59  89.73  90.00  90.54 pr:    217.21, r:     434.42
UM TTTSOLUTION  6:  20 267(sub) 276(all), hP(12, 9)    3.93    3.94    9.68  90.04  89.87 119.54 pr:    130.37, r:     130.37
UM TTTSOLUTION  7:  21 248(sub) 273(all), tI(15, 7)    5.56    5.59   11.17  89.79  89.61  90.05 pr:    173.72, r:     347.44
Peak table: 282(sub) 282(all)
Best cell:   257 indexed, Niggli cF( 1,12):     5.59     5.59     5.56    90.42    89.94    89.75 prim:     43.46, red:     173.84
UM TTTSOLUTION  1:  22 257(sub) 278(all), cF( 1,12)    5.59    5.59    5.56  90.42  89.94  89.75 pr:     43.46, r:     173.84
UM TTTSOLUTION  2:  23 275(sub) 278(all), aP(44, 0)    6.82    6.84    6.84 100.19 119.83  99.17 pr:    260.78, r:     260.78
UM TTTSOLUTION  3:  24 251(sub) 278(all), aP(31, 0)    6.81    6.85    7.89  73.04  89.71  80.59 pr:    347.30, r:     347.30
UM TTTSOLUTION  4:  25 255(sub) 278(all), aP(31, 0)    6.80    6.85    8.85  82.80  75.00  80.45 pr:    391.01, r:     391.01
UM TTTSOLUTION  5:  26 259(sub) 277(all), tI(18, 7)    8.81    8.82    5.59  89.73  90.00  90.54 pr:    217.21, r:     434.42
UM TTTSOLUTION  6:  27 267(sub) 276(all), hP(12, 9)    3.93    3.94    9.68  90.04  89.87 119.54 pr:    130.37, r:     130.37
UM TTTSOLUTION  7:  28 248(sub) 273(all), tI(15, 7)    5.56    5.59   11.17  89.79  89.61  90.05 pr:    173.72, r:     347.44
Peak table: 282(sub) 282(all)
Best cell:   257 indexed, Niggli cF( 1,12):     5.59     5.59     5.56    90.42    89.94    89.75 prim:     43.46, red:     173.84
Make subset: 0.00001
Make T-vectors: 0.03092
Make unit cell: 0.08468
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 278 obs out of 282 (total:282,skipped:0) (98.58%)
   UB - matrix:
       0.006838    0.006986    0.005434   ( 18658.280948   66636.717673   53309.374139 )
      -0.001708   -0.002558    0.005146   ( 22517.901287   80421.076025   64336.860820 )
       0.005561   -0.002214    0.002124   ( 17097.637965   61062.992733   48850.394186 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(2)   3.941(2)   3.9448(14)       
      90.34(4)  119.85(5)  119.52(6)    
      V = 43.46(4) 
UB fit with 278 obs out of 282 (total:282,skipped:0) (98.58%)
   UB - matrix:
       0.006839    0.006986    0.005435   (  0.000004    0.000004    0.000002 )
      -0.001709   -0.002558    0.005145   (  0.000003    0.000003    0.000002 )
       0.005562   -0.002214    0.002124   (  0.000004    0.000004    0.000002 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(2)   3.941(2)   3.9448(14)       
      90.34(4)  119.85(5)  119.52(6)    
      V = 43.46(4) 
UB fit with 278 obs out of 282 (total:282,skipped:0) (98.58%)
   UB - matrix:
       0.006839    0.006986    0.005435   (  0.000004    0.000004    0.000002 )
      -0.001709   -0.002558    0.005145   (  0.000003    0.000003    0.000002 )
       0.005562   -0.002214    0.002124   (  0.000004    0.000004    0.000002 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(2)   3.941(2)   3.9448(14)       
      90.34(4)  119.85(5)  119.52(6)    
      V = 43.46(4) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 278 obs out of 282 (total:282,skipped:0) (98.58%)
   UB - matrix:
       0.006839    0.006986    0.005435   (  0.000004    0.000004    0.000002 )
      -0.001709   -0.002558    0.005145   (  0.000003    0.000003    0.000002 )
       0.005562   -0.002214    0.002124   (  0.000004    0.000004    0.000002 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000061   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.928(2)   3.941(2)   3.9448(14)       
      90.34(4)  119.85(5)  119.52(6)    
      V = 43.46(4) 
   No constraint
   UB - matrix:
       0.000776    0.003419   -0.002791   (  0.000002    0.000002    0.000001 )
      -0.003852   -0.000854   -0.002148   (  0.000001    0.000002    0.000001 )
      -0.002169    0.002781    0.002826   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000776    0.003419   -0.002791   (  0.000002    0.000002    0.000001 )
      -0.003852   -0.000854   -0.002148   (  0.000001    0.000002    0.000001 )
      -0.002169    0.002781    0.002826   (  0.000002    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 278 obs out of 282 (total:282,skipped:0) (98.58%)
    unit cell:
       5.5927(16)  5.591(2)  5.5591(19)       
      90.42(3)    89.94(3)  89.75(3)    
      V = 173.82(10) 
    unit cell:
       5.5809(5)  5.5809(5)  5.5809(5)       
      90.0       90.0       90.0       
      V = 173.82(3) 
   No constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 393 obs out of 396 (total:396,skipped:0) (99.24%)
    unit cell:
       5.5914(14)  5.5895(19)  5.5590(17)       
      90.44(3)    89.95(2)    89.77(2)    
      V = 173.73(9) 
    unit cell:
       5.5799(5)  5.5799(5)  5.5799(5)       
      90.0       90.0       90.0       
      V = 173.73(3) 
   No constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 393 obs out of 396 (total:396,skipped:0) (99.24%)
    unit cell:
       5.5914(14)  5.5895(19)  5.5590(17)       
      90.44(3)    89.95(2)    89.77(2)    
      V = 173.73(9) 
    unit cell:
       5.5799(5)  5.5799(5)  5.5799(5)       
      90.0       90.0       90.0       
      V = 173.73(3) 
   No constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 393 obs out of 396 (total:396,skipped:0) (99.24%)
    unit cell:
       5.5914(14)  5.5895(19)  5.5590(17)       
      90.44(3)    89.95(2)    89.77(2)    
      V = 173.73(9) 
    unit cell:
       5.5799(5)  5.5799(5)  5.5799(5)       
      90.0       90.0       90.0       
      V = 173.73(3) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: MODEL REFINEMENT (Thu Sep 19 11:37:25 2024)
*******************************************************************************************************


*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:37:25 2024)
*******************************************************************************************************

Bravais lattice type: F
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
1710 peak locations are merged to 396 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 396 unindexed peaks to the CrysAlis peak table (396 with profile info)

   No constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 393 obs out of 396 (total:396,skipped:0) (99.24%)
    unit cell:
       5.5914(14)  5.5895(19)  5.5590(17)       
      90.44(3)    89.95(2)    89.77(2)    
      V = 173.73(9) 
    unit cell:
       5.5799(5)  5.5799(5)  5.5799(5)       
      90.0       90.0       90.0       
      V = 173.73(3) 
-------------------EXPERIMENT TAB SUMMARY-------------------
CELL

  Niggli 1 cubic F

	99.242 %(393/396)

       5.5914(14)  5.5895(19)  5.5590(17)       
      90.44(3)    89.95(2)    89.77(2)    
      V = 173.73(9) 
------------------------------------------------------------
AUTO INFO: Finished at Thu Sep 19 11:37:25 2024
DC PROFFIT INFO: Meta algorithm started
DELETE INFO: Deleting rpi files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpea*.tab)
DELETE INFO: Deleting tabbin files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.rrpprofinfo)
DELETE INFO: Deleting bbm files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.bbm)
DELETE INFO: Deleting pcorr files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.pcorr)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.dat)
DELETE INFO: Deleting ppc2 files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295*.ppc2)
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:37:27 2024)
ID: 16048; threads 62; handles 1563; mem 774736.00 (6121744.00)kB; time: 2d 23h 41m 31s

MEMORY INFO: Memory PF:14276.0, Ph:8523.0, V:5978.0;  
MEMORY INFO: Process info - Handles: 1562, Memory: PF:754.3,peak PF: 966.5, WS: 364.0, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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:14278.0, Ph:8530.0, V:5980.0;  
MEMORY INFO: Process info - Handles: 1563, Memory: PF:756.1,peak PF: 966.5, WS: 365.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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 11:37:27 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto
Data reduction with automatic settings
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
      5.59142 (    0.00142 )     5.58946 (    0.00188 )     5.55903 (    0.00174 )
     90.43959 (    0.02631 )    89.95443 (    0.02289 )    89.77066 (    0.02375 )
  V =       173.73
Selected cell (from UM rr/UM ttt/UM f):
 1     5.5914     5.5895     5.5590    90.4396    89.9544    89.7707         cF
Cross checking gral lattice...
Lattice type F selected
AC6 unit cell: 5.59142 5.58946 5.55903 90.43959 89.95443 89.77066
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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: m-3 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:37:27 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Maximum reflection width (in deg): 0.51
I/sigma threshold: 7.00

   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5914(14)  5.5895(19)  5.5590(17)       
      90.44(3)    89.95(2)    89.77(2)    
      V = 173.73(9) 
    unit cell:
       5.5799(5)  5.5799(5)  5.5799(5)       
      90.0       90.0       90.0       
      V = 173.73(3) 
Lattice type F used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=261, end=310,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_261.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.rpb
PROFFITPEAK info: 1589 peaks in the peak location table
UB fit with 226 obs out of 236 (total:236,skipped:0) (95.76%)
   UB - matrix:
       0.000779    0.003411   -0.002793   (  0.000002    0.000003    0.000002 )
      -0.003853   -0.000856   -0.002148   (  0.000002    0.000003    0.000002 )
      -0.002167    0.002791    0.002815   (  0.000003    0.000005    0.000003 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.591(3)  5.591(4)  5.566(4)       
      90.47(6)  90.00(5)  89.75(5)  
      V = 174.0(2) 
UB fit with 226 obs out of 236 (total:236,skipped:0) (95.76%)
   UB - matrix:
       0.000779    0.003411   -0.002793   (  0.000002    0.000003    0.000002 )
      -0.003853   -0.000856   -0.002148   (  0.000002    0.000003    0.000002 )
      -0.002167    0.002791    0.002815   (  0.000003    0.000005    0.000003 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.591(3)  5.591(4)  5.566(4)       
      90.47(6)  90.00(5)  89.75(5)  
      V = 174.0(2) 
OTKP changes: 152 1 1 1 
OTKP changes: 152 1 1 1 
   No constraint
   UB - matrix:
       0.000760    0.003324   -0.002724   (  0.000002    0.000003    0.000002 )
      -0.003755   -0.000834   -0.002094   (  0.000002    0.000003    0.000002 )
      -0.002112    0.002721    0.002744   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000019   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000760    0.003324   -0.002724   (  0.000002    0.000003    0.000002 )
      -0.003755   -0.000834   -0.002094   (  0.000002    0.000003    0.000002 )
      -0.002112    0.002721    0.002744   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 226 obs out of 236 (total:236,skipped:0) (95.76%)
    unit cell:
       5.737(3)  5.736(4)  5.709(4)       
      90.47(6)  90.00(5)  89.74(5)  
      V = 187.9(2) 
    unit cell:
       5.7275(8)  5.7275(8)  5.7275(8)       
      90.0       90.0       90.0       
      V = 187.88(5) 
UB fit with 226 obs out of 236 (total:236,skipped:0) (95.76%)
   UB - matrix:
       0.000760    0.003324   -0.002724   (  0.000002    0.000003    0.000002 )
      -0.003755   -0.000834   -0.002094   (  0.000002    0.000003    0.000002 )
      -0.002112    0.002721    0.002744   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000019   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.737(3)  5.736(4)  5.709(4)       
      90.47(6)  90.00(5)  89.74(5)  
      V = 187.9(2) 
OTKP changes: 152 1 1 1 
OTKP changes: 152 1 1 1 
OTKP changes: 152 1 1 1 
OTKP changes: 152 1 1 1 
OTKP changes: 152 1 1 1 
OTKP changes: 152 1 1 1 
236 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Run 1 Omega scan: (-60.000 - 17.500,310 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 186 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 226 obs out of 236 (total:236,skipped:0) (95.76%)
    unit cell:
       5.737(3)  5.736(4)  5.709(4)       
      90.47(6)  90.00(5)  89.74(5)  
      V = 187.9(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 226 obs out of 236 (total:236,skipped:0) (95.76%)
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=310, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=261, end=310,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_261.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.rpb
11 of 151 peaks identified as outliers and rejected
140 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
140 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
140 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.32- 1.73  |        14    |    0.044 ( 0.007)   |    0.042 ( 0.004)   |    1.140 ( 0.116)   |
  1.73- 1.44  |        14    |    0.042 ( 0.004)   |    0.041 ( 0.004)   |    0.859 ( 0.266)   |
  1.43- 1.28  |        14    |    0.041 ( 0.005)   |    0.041 ( 0.005)   |    0.833 ( 0.202)   |
  1.28- 1.17  |        14    |    0.043 ( 0.006)   |    0.040 ( 0.002)   |    0.736 ( 0.207)   |
  1.17- 1.10  |        14    |    0.041 ( 0.005)   |    0.038 ( 0.004)   |    0.650 ( 0.319)   |
  1.10- 0.97  |        14    |    0.040 ( 0.004)   |    0.039 ( 0.003)   |    0.715 ( 0.258)   |
  0.97- 0.95  |        14    |    0.042 ( 0.004)   |    0.040 ( 0.003)   |    0.739 ( 0.197)   |
  0.95- 0.87  |        14    |    0.041 ( 0.003)   |    0.039 ( 0.002)   |    0.727 ( 0.189)   |
  0.87- 0.86  |        14    |    0.043 ( 0.006)   |    0.040 ( 0.003)   |    0.755 ( 0.211)   |
  0.83- 0.80  |        14    |    0.043 ( 0.007)   |    0.041 ( 0.007)   |    0.802 ( 0.267)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.32- 0.80  |       140    |    0.042 ( 0.005)   |    0.040 ( 0.004)   |    0.796 ( 0.263)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
   UB - matrix:
       0.000763    0.003328   -0.002728   (  0.000001    0.000002    0.000002 )
      -0.003755   -0.000837   -0.002093   (  0.000001    0.000001    0.000001 )
      -0.002112    0.002719    0.002746   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000019   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.7363(13)  5.733(2)  5.7044(18)       
      90.41(3)    89.94(2)  89.82(2)    
      V = 187.58(10) 
OTKP changes: 140 1 1 1 
OTKP changes: 140 1 1 1 
OTKP changes: 140 1 1 1 
OTKP changes: 140 1 1 1 
   No constraint
   UB - matrix:
       0.000763    0.003329   -0.002728   (  0.000001    0.000002    0.000002 )
      -0.003755   -0.000837   -0.002093   (  0.000001    0.000001    0.000001 )
      -0.002112    0.002719    0.002746   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000019   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000763    0.003329   -0.002728   (  0.000001    0.000002    0.000002 )
      -0.003755   -0.000837   -0.002093   (  0.000001    0.000001    0.000001 )
      -0.002112    0.002719    0.002746   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000019    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000019    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000019   (  0.000000    0.000000    0.000000 )
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
       5.7363(13)  5.732(2)  5.7042(18)       
      90.41(3)    89.94(2)  89.82(2)    
      V = 187.56(10) 
    unit cell:
       5.7242(10)  5.7242(10)  5.7242(10)       
      90.0        90.0        90.0        
      V = 187.56(5) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 17.500,310 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 183 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
    unit cell:
       5.7363(13)  5.732(2)  5.7042(18)       
      90.41(3)    89.94(2)  89.82(2)    
      V = 187.56(10) 
    unit cell:
       5.7242(10)  5.7242(10)  5.7242(10)       
      90.0        90.0        90.0        
      V = 187.56(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 140 obs out of 140 (total:140,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=261, end=310,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_261.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.rpb
12 of 147 peaks identified as outliers and rejected
135 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
135 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
135 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.32- 1.73  |        14    |    0.042 ( 0.004)   |    0.040 ( 0.003)   |    1.235 ( 0.241)   |
  1.73- 1.65  |        14    |    0.041 ( 0.003)   |    0.041 ( 0.004)   |    0.833 ( 0.264)   |
  1.44- 1.31  |        14    |    0.042 ( 0.006)   |    0.042 ( 0.005)   |    0.882 ( 0.259)   |
  1.28- 1.17  |        14    |    0.043 ( 0.005)   |    0.041 ( 0.003)   |    0.823 ( 0.271)   |
  1.17- 1.10  |        14    |    0.042 ( 0.005)   |    0.038 ( 0.004)   |    0.613 ( 0.290)   |
  1.01- 0.97  |        14    |    0.039 ( 0.004)   |    0.038 ( 0.002)   |    0.726 ( 0.301)   |
  0.96- 0.95  |        14    |    0.041 ( 0.004)   |    0.040 ( 0.003)   |    0.740 ( 0.162)   |
  0.91- 0.87  |        14    |    0.041 ( 0.005)   |    0.038 ( 0.004)   |    0.694 ( 0.232)   |
  0.86- 0.82  |        14    |    0.044 ( 0.005)   |    0.042 ( 0.004)   |    0.873 ( 0.297)   |
  0.80- 0.80  |         9    |    0.042 ( 0.007)   |    0.039 ( 0.007)   |    0.830 ( 0.261)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.32- 0.80  |       135    |    0.042 ( 0.005)   |    0.040 ( 0.004)   |    0.825 ( 0.307)   |

Optimal grid size for profile fitting: 7 x 7


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- 0.8  |        14    |    0.042 ( 0.004)   |    0.040 ( 0.003)   |    1.235 ( 0.241)   |
  0.8- 0.9  |        14    |    0.041 ( 0.003)   |    0.041 ( 0.004)   |    0.833 ( 0.264)   |
  1.0- 1.1  |        14    |    0.042 ( 0.006)   |    0.042 ( 0.004)   |    0.868 ( 0.253)   |
  1.1- 1.2  |        14    |    0.042 ( 0.005)   |    0.041 ( 0.003)   |    0.799 ( 0.316)   |
  1.2- 1.3  |        14    |    0.042 ( 0.005)   |    0.038 ( 0.004)   |    0.651 ( 0.275)   |
  1.4- 1.5  |        14    |    0.040 ( 0.003)   |    0.039 ( 0.003)   |    0.713 ( 0.266)   |
  1.5- 1.5  |        14    |    0.041 ( 0.004)   |    0.039 ( 0.003)   |    0.753 ( 0.212)   |
  1.6- 1.6  |        14    |    0.040 ( 0.005)   |    0.038 ( 0.003)   |    0.672 ( 0.227)   |
  1.7- 1.8  |        14    |    0.045 ( 0.005)   |    0.042 ( 0.005)   |    0.894 ( 0.286)   |
  1.8- 1.8  |         9    |    0.042 ( 0.007)   |    0.039 ( 0.007)   |    0.830 ( 0.261)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       135    |    0.042 ( 0.005)   |    0.040 ( 0.004)   |    0.825 ( 0.307)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0155 b=0.98
 e2 dimension: a=-0.0361 b=1.05
 e3 dimension: a=-0.3139 b=1.41

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       132 lp-corr:         4
Maximum peak integral for reflections I/sig<=    100 - raw:     12055 lp-corr:       231
Maximum peak integral for reflections I/sig<=  10000 - raw:    248134 lp-corr:      1003
PROFFITPEAK - Finished at Thu Sep 19 11:37:32 2024
PROFFITMAIN - Started at Thu Sep 19 11:37:32 2024
OTKP changes: 135 1 1 1 
OTKP changes: 135 1 1 1 
OTKP changes: 135 1 1 1 
OTKP changes: 135 1 1 1 
   No constraint
   UB - matrix:
       0.000783    0.003417   -0.002799   (  0.000001    0.000002    0.000001 )
      -0.003853   -0.000859   -0.002146   (  0.000001    0.000001    0.000001 )
      -0.002165    0.002790    0.002815   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000783    0.003417   -0.002799   (  0.000001    0.000002    0.000001 )
      -0.003853   -0.000859   -0.002146   (  0.000001    0.000001    0.000001 )
      -0.002165    0.002790    0.002815   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
       5.5921(12)  5.5855(17)  5.5628(15)       
      90.37(2)    89.95(2)    89.84(2)    
      V = 173.75(8) 
    unit cell:
       5.5800(10)  5.5800(10)  5.5800(10)       
      90.0        90.0        90.0        
      V = 173.75(5) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 17.500,310 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: 173 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
       5.5921(12)  5.5855(17)  5.5628(15)       
      90.37(2)    89.95(2)    89.84(2)    
      V = 173.75(8) 
    unit cell:
       5.5800(10)  5.5800(10)  5.5800(10)       
      90.0        90.0        90.0        
      V = 173.75(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 135 obs out of 135 (total:135,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:
       0.004489   -0.000012   -0.000004   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004494    0.000029   (  0.000001    0.000002    0.000001 )
       0.000000    0.000000    0.004512   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004489   -0.000012   -0.000004   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004494    0.000029   (  0.000001    0.000002    0.000001 )
       0.000000    0.000000    0.004512   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
       5.5921(11)  5.585(2)   5.5628(13)       
      90.37(2)    89.951(17) 89.84(2)    
      V = 173.75(8) 
    unit cell:
       5.5800(10)  5.5800(10)  5.5800(10)       
      90.0        90.0        90.0        
      V = 173.75(5) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_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=310, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=310, width=0.250
  - Required frames: #=50, start=301, end=350,
  - Adjusted required frames (end): #=50, start=261, end=310,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_261.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_261.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 2 reflections under beam stop or inside a detector rejection region
 5 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.004489   -0.000012   -0.000004   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004494    0.000029   (  0.000001    0.000002    0.000001 )
       0.000000    0.000000    0.004512   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004489   -0.000012   -0.000004   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004494    0.000029   (  0.000001    0.000002    0.000001 )
       0.000000    0.000000    0.004512   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 135 obs out of 135 (total:135,skipped:0) (100.00%)
    unit cell:
       5.5921(11)  5.585(2)   5.5628(13)       
      90.37(2)    89.951(17) 89.84(2)    
      V = 173.75(8) 
    unit cell:
       5.5800(10)  5.5800(10)  5.5800(10)       
      90.0        90.0        90.0        
      V = 173.75(5) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Discarded reflections of currently worked up meta piece:
 2 reflections under beam stop or inside a detector rejection region
 5 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.rrpprof
152 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:37:33 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto
Laue class: 2/m3bar - Friedel mate is equivalent
Lattice type: F-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 17.500,310 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
PROFFIT INFO: signal sum: min=174.0000 max=252401.0000
PROFFIT INFO: signal sum lp corr: min=4.5085 max=892.2132
PROFFIT INFO: background sum: min=116.0000 max=15203.0000
PROFFIT INFO: background sum sig2: min=108.0000 max=31762.0000
PROFFIT INFO: num of signal pixels: min=57 max=439
PROFFIT INFO: Inet: min=4508.5391 max=892213.1875
PROFFIT INFO: sig(Inet): min=165.9633 max=3431.3704
PROFFIT INFO: Inet/sig(Inet): min=9.40 max=490.03
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)        0       0       0       0       0       0      13      39      66     117     152
Percent      0.0     0.0     0.0     0.0     0.0     0.0     8.6    25.7    43.4    77.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          152    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          152    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    892213-    487384            15        624154.70         214.82     100.00
    479862-    253141            15        379749.02         184.43     100.00
    244205-    173998            15        208572.12         135.89     100.00
    173077-    146002            15        157941.11          96.34     100.00
    142503-     93983            15        128016.53          81.05     100.00
     92645-     65280            15         81161.88          86.62     100.00
     65172-     43145            15         51654.55          52.30     100.00
     42955-     18707            15         28878.66          33.53     100.00
     17994-      9657            15         13508.36          20.98     100.00
      9542-      4509            17          7648.09          15.63     100.00
------------------------------------------------------------------------------------
    892213-      4509           152        166016.92          91.15     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97            15        395485.48         229.18      100.00
      1.97-      1.61            15        191553.83         135.53      100.00
      1.61-      1.28            15        155978.42          87.56      100.00
      1.28-      1.14            15        322010.41         130.83      100.00
      1.14-      1.07            15        197554.44          79.90      100.00
      1.07-      0.94            15         53421.58          42.08      100.00
      0.94-      0.94            15         10302.32          18.93      100.00
      0.93-      0.93            15        157048.15          87.69      100.00
      0.88-      0.85            15         96738.75          51.93      100.00
      0.85-      0.81            17         90186.51          52.98      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           152        166016.92          91.15      100.00
 
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_7295\plots_red\exp_7295_auto_absscale.dat
Started at Thu Sep 19 11:37:33 2024
Sorting 152 observations
22 unique observations with >     7.00 F2/sig(F2)
152 observations in 1 runs
Run #  start #  end #  total #
    1       6     295     290
Total number of frames 290
Maximum number of 22 frame scales suggested for reliable scaling
Glued frame scales: 14 frame = 1 scale
152 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
Frame #18 of 22 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
152 observations >     7.00 F2/sig(F2)
152 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
Frame #18 of 22 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: 6.9 (Out of 152 removed 0 = 152, unique = 22)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m3bar
 
152 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
Frame #18 of 22 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
22 unique data precomputed (should be 22)
22 unique data with 152 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 6.9 (Out of 152 removed 0 = 152, unique = 22)
22 unique data precomputed (should be 22)
22 unique data with 152 observations
RMS deviation of equivalent data = 0.42177
Rint = 0.30346
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.30346,  wR=   0.53702
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.24972,  wR=   0.39761,  Acormin=0.002,  Acormax=0.005, Acor_av=0.003
 F test:    Probability=0.975, F=     1.420
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25305,  wR=   0.38904,  Acormin=0.002,  Acormax=0.005, Acor_av=0.003
 F test:    Probability=0.953, F=     1.350

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:    0.30346
There are 21 active scales (one needs to be fixed)
Refinement control: frame scale #21 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 25 pars with 325 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.42177
Using Levenberg-Marquardt:    0.00010
New wR=   0.26079
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30346 with corrections    0.23214
Rint for all data:        0.30346 with corrections    0.23214
0 observations identified as outliers and rejected
Cycle 2
wR=   0.26079
Using Levenberg-Marquardt:    0.00001
New wR=   0.25098
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30346 with corrections    0.22114
Rint for all data:        0.30346 with corrections    0.22114
0 observations identified as outliers and rejected
Cycle 3
wR=   0.25098
Using Levenberg-Marquardt:    0.00000
New wR=   0.24976
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30346 with corrections    0.22105
Rint for all data:        0.30346 with corrections    0.22105
0 observations identified as outliers and rejected
Cycle 4
wR=   0.24976
Using Levenberg-Marquardt:    0.00000
New wR=   0.24889
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30346 with corrections    0.22083
Rint for all data:        0.30346 with corrections    0.22083
0 observations identified as outliers and rejected
Cycle 5
wR=   0.24889
Using Levenberg-Marquardt:    0.00000
New wR=   0.24800
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30346 with corrections    0.22061
Rint for all data:        0.30346 with corrections    0.22061
0 observations identified as outliers and rejected
Final wR=   0.24800
Final frame scales: Min=  0.9281 Max=  3.9859
Final absorption correction factors: Amin=  0.2420 Amax=  1.2011
PROFFIT INFO: Inet (after scale3 abspack): min=3082.6936 max=695133.6875
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=234.1029 max=3635.4990

******************************************************************************
*                 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_7295\exp_7295_auto.tmp
Laue: 12, Friedel: 1
Min/max for: run:1/1 frame:7/296
152 reflections read from tmp file
71 reflections are rejected (69 as outliers, 2 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0      3      6      3      0      1      1      4

Initial Chi^2=   1.65999
Cycle 1, Chi^2=   0.84041
Current error model SIG(F2)^2 =  17.18*(I_RAW + I_BACK)+(0.04306*<F2>)^2
Cycle 2, Chi^2=   1.00988
Current error model SIG(F2)^2 =  21.83*(I_RAW + I_BACK)+(0.01289*<F2>)^2
Cycle 3, Chi^2=   1.00385
Current error model SIG(F2)^2 =  23.04*(I_RAW + I_BACK)+(0.00837*<F2>)^2
Cycle 4, Chi^2=   1.00119
Current error model SIG(F2)^2 =  23.41*(I_RAW + I_BACK)+(0.00676*<F2>)^2
Cycle 5, Chi^2=   1.00040
Current error model SIG(F2)^2 =  23.52*(I_RAW + I_BACK)+(0.00615*<F2>)^2
Cycle 6, Chi^2=   1.00014
Current error model SIG(F2)^2 =  23.56*(I_RAW + I_BACK)+(0.00594*<F2>)^2
Cycle 7, Chi^2=   1.00005
Current error model SIG(F2)^2 =  23.58*(I_RAW + I_BACK)+(0.00587*<F2>)^2
Cycle 8, Chi^2=   1.00002
Current error model SIG(F2)^2 =  23.58*(I_RAW + I_BACK)+(0.00584*<F2>)^2
Final Chi^2=   1.00002
Final error model SIG(F2)^2 =  23.58*(I_RAW + I_BACK)+(0.00584*<F2>)^2
Not enough unique data to fit reliable error model
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    695134-    371311            15        474264.07         235.14     100.00
    361701-    287672            15        326910.14         176.63     100.00
    282447-    153907            15        208893.38         124.88     100.00
    153135-    126635            15        138567.72          95.10     100.00
    125418-    100083            15        114947.62          77.82     100.00
     99987-     79634            15         89119.80          81.63     100.00
     79265-     41454            15         61239.76          51.61     100.00
     34996-     17048            15         28203.44          40.66     100.00
     15835-      7185            15         10156.95          23.33     100.00
      7181-      3083            17          5440.22          14.90     100.00
------------------------------------------------------------------------------------
    695134-      3083           152        143927.81          91.15     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97            15        358895.94         229.18      100.00
      1.97-      1.61            15        207938.36         135.53      100.00
      1.61-      1.28            15        137168.12          87.56      100.00
      1.28-      1.14            15        249574.83         130.83      100.00
      1.14-      1.07            15        156109.64          79.90      100.00
      1.07-      0.94            15         48146.52          42.08      100.00
      0.94-      0.94            15          6672.31          18.93      100.00
      0.93-      0.93            15        128497.04          87.69      100.00
      0.88-      0.85            15         72730.81          51.93      100.00
      0.85-      0.81            17         81824.89          52.98      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           152        143927.81          91.15      100.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97            15        358895.94         229.18      100.00
      3.22-      1.61            30        283417.15         182.36      100.00
      3.22-      1.28            45        234667.47         150.76      100.00
      3.22-      1.14            60        238394.31         145.78      100.00
      3.22-      1.07            75        221937.38         132.60      100.00
      3.22-      0.94            90        192972.23         117.51      100.00
      3.22-      0.94           105        166357.96         103.43      100.00
      3.22-      0.93           120        161625.35         101.46      100.00
      3.22-      0.85           135        151748.17          95.96      100.00
      3.22-      0.81           152        143927.81          91.15      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           152        143927.81          91.15      100.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:695133.688,used system gain:1.0)!

Without outlier rejection...
Rint      0.221; Rsigma      0.009:  data 152  -> merged 22
With outlier rejection (microED)...
Rint      0.081; Rsigma      0.009:  data 62  -> merged 22
Rejected total: 90, method 'ADD' 80, method 'SUB' 10

Completeness
direct cell (a, b, c) = (5.580, 5.580, 5.580), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805410, 3.221640


completeness table (Laue group: Fm-3, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        2        2     2.00   100.00        4
   2.79 -    1.97        2        2     2.50   100.00        5
   1.68 -    1.61        2        2     2.50   100.00        5
   1.40 -    1.28        2        2     3.50   100.00        7
   1.25 -    1.25        2        2     2.00   100.00        4
   1.14 -    1.07        2        2     2.00   100.00        4
   1.07 -    0.99        2        2     2.00   100.00        4
   0.94 -    0.94        2        2     6.50   100.00       13
   0.93 -    0.93        2        2     2.00   100.00        4
   0.88 -    0.81        5        5     2.80   100.00       14
 ---------------------------------------------------------------
   5.59 -    0.81       23       23     2.78   100.00       64
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:37:33 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: 

   5.592083   5.585469   5.562762  90.3730  89.9507  89.8410 

      62 Reflections read from file exp_7295_auto.hkl; mean (I/sigma) =   81.34



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


N (total) =           0      0      0      0     32      0     41     39     62


N (int>3sigma) =      0      0      0      0     32      0     41     39     62


Mean intensity =    0.0    0.0    0.0    0.0    3.0    0.0   13.7   17.2   15.0


Mean int/sigma =    0.0    0.0    0.0    0.0   33.5    0.0   72.3   94.8   81.3

Lattice type: F chosen          Volume:       173.75

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.929    3.942    3.946   90.30  119.84  119.63 

Niggli form:     a.a =    15.434      b.b =    15.541      c.c =    15.567
                 b.c =    -0.082      a.c =    -7.714      a.b =    -7.657 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.278         CUBIC F-lattice R(int) = 0.155 [    40] Vol =    173.7
Cell:    5.592   5.585   5.563   90.37   89.95   89.84    Volume:       173.75
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.262  RHOMBOHEDRAL R-lattice R(int) = 0.135 [    30] Vol =    130.3
Cell:    3.957   3.942   9.680   90.03   90.08  120.35    Volume:       130.31
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.262  RHOMBOHEDRAL R-lattice R(int) = 0.049 [     9] Vol =    130.3 Trigonal
Cell:    3.957   3.942   9.680   90.03   90.08  120.35    Volume:       130.31
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 7]  err=   0.175    TETRAGONAL I-lattice R(int) = 0.102 [    29] Vol =     86.9
Cell:    3.946   3.957   5.563   89.77   89.70   90.07    Volume:        86.87
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 6]  err=   0.130    TETRAGONAL I-lattice R(int) = 0.102 [    29] Vol =     86.9
Cell:    3.957   3.946   5.563   90.30   90.23   90.07    Volume:        86.87
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.174  ORTHORHOMBIC I-lattice R(int) = 0.094 [    27] Vol =     86.9
Cell:    3.957   3.946   5.563   89.70   89.77   90.07    Volume:        86.87
Matrix:-0.5000 -0.5000  0.0000  0.5000 -0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.066  ORTHORHOMBIC I-lattice R(int) = 0.070 [    22] Vol =     86.9
Cell:    3.929   5.592   3.954   90.08   89.77   90.15    Volume:        86.87
Matrix: 0.0000 -0.5000 -0.5000  1.0000  0.0000  0.0000  0.0000 -0.5000  0.5000
------------------------------------------------------------------------------
Option: [17]  err=   0.108    MONOCLINIC I-lattice R(int) = 0.036 [    18] Vol =     86.9
Cell:    3.946   3.957   5.563   90.23   90.30   90.07    Volume:        86.87
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.065    MONOCLINIC I-lattice R(int) = 0.036 [    18] Vol =     86.9
Cell:    3.929   3.954   5.592   89.92   90.15   90.23    Volume:        86.87
Matrix: 0.0000 -0.5000 -0.5000  0.0000  0.5000 -0.5000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [25]  err=   0.057    MONOCLINIC I-lattice R(int) = 0.036 [    19] Vol =     86.9
Cell:    3.929   5.592   3.954   90.08   90.23   89.85    Volume:        86.87
Matrix: 0.0000 -0.5000 -0.5000 -1.0000  0.0000  0.0000  0.0000  0.5000 -0.5000
------------------------------------------------------------------------------
Option: [10]  err=   0.241    MONOCLINIC C-lattice R(int) = 0.117 [    24] Vol =     86.9
Cell:    6.830   3.942   3.946   90.30  125.14   89.52    Volume:        86.87
Matrix: 0.5000  1.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.036 [    18] Vol =     43.4
Cell:    3.929   3.942   3.946   90.30  119.84  119.63    Volume:        43.44
Matrix: 0.0000  0.5000  0.5000  0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0      0      0      0     32      0     41     39     62


N (int>3sigma) =      0      0      0      0     32      0     41     39     62


Mean intensity =    0.0    0.0    0.0    0.0    3.0    0.0   13.7   17.2   15.0


Mean int/sigma =    0.0    0.0    0.0    0.0   33.5    0.0   72.3   94.8   81.3


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 0.808 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4     8    19
 N I>3s    4     4     8    19
 <I>    26.6  26.6  39.2   4.4
 <I/s> 139.2 139.2 165.5  44.2


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.138       40
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.139       30
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.155       40
           F432 1 1   209     A     Y     Y     N     N        4       2    0.165       42
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.150       34
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.165       43
 0kl, 00l, 0k0, h00, with too little data to consider diffraction symbol

 F-43m		 -43m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x, z                           (14) -y,-x, z 
 (15)  y,-x,-z                           (16) -y, x,-z 
 (17)  x, z, y                           (18) -x, z,-y 
 (19) -x,-z, y                           (20)  x,-z,-y 
 (21)  z, y, x                           (22)  z,-y,-x 
 (23) -z, y,-x                           (24) -z,-y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295_auto in F-43m 
REM F-43m (#216 in standard setting)
CELL 0.02510   5.592083   5.585469   5.562762  90.3730  89.9507  89.8410
ZERR    3.00   0.001060   0.002083   0.001321   0.0243   0.0172   0.0217
LATT -4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x, z 
SYMM -y,-x, z 
SYMM  y,-x,-z 
SYMM -y, x,-z 
SYMM  x, z, y 
SYMM -x, z,-y 
SYMM -x,-z, y 
SYMM  x,-z,-y 
SYMM  z, y, x 
SYMM  z,-y,-x 
SYMM -z, y,-x 
SYMM -z,-y, x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5800 5.5800 5.5800 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 152,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 114
Resolution range: ( 3.227 - 0.805)
number of symmetry operations: 96
number of primitive operations: 24
space group: 216 F-43m
lattice type: F, laue group: m-3m
point group name: PG-43m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  Z

symmetry 14  -Y,  -X,  Z

symmetry 15  Y,  -X,  -Z

symmetry 16  -Y,  X,  -Z

symmetry 17  X,  Z,  Y

symmetry 18  -X,  Z,  -Y

symmetry 19  -X,  -Z,  Y

symmetry 20  X,  -Z,  -Y

symmetry 21  Z,  Y,  X

symmetry 22  Z,  -Y,  -X

symmetry 23  -Z,  Y,  -X

symmetry 24  -Z,  -Y,  X

symmetry 25  X,  Y+1/2,  Z+1/2

symmetry 26  -X,  -Y+1/2,  Z+1/2

symmetry 27  -X,  Y+1/2,  -Z+1/2

symmetry 28  X,  -Y+1/2,  -Z+1/2

symmetry 29  Z,  X+1/2,  Y+1/2

symmetry 30  Z,  -X+1/2,  -Y+1/2

symmetry 31  -Z,  -X+1/2,  Y+1/2

symmetry 32  -Z,  X+1/2,  -Y+1/2

symmetry 33  Y,  Z+1/2,  X+1/2

symmetry 34  -Y,  Z+1/2,  -X+1/2

symmetry 35  Y,  -Z+1/2,  -X+1/2

symmetry 36  -Y,  -Z+1/2,  X+1/2

symmetry 37  Y,  X+1/2,  Z+1/2

symmetry 38  -Y,  -X+1/2,  Z+1/2

symmetry 39  Y,  -X+1/2,  -Z+1/2

symmetry 40  -Y,  X+1/2,  -Z+1/2

symmetry 41  X,  Z+1/2,  Y+1/2

symmetry 42  -X,  Z+1/2,  -Y+1/2

symmetry 43  -X,  -Z+1/2,  Y+1/2

symmetry 44  X,  -Z+1/2,  -Y+1/2

symmetry 45  Z,  Y+1/2,  X+1/2

symmetry 46  Z,  -Y+1/2,  -X+1/2

symmetry 47  -Z,  Y+1/2,  -X+1/2

symmetry 48  -Z,  -Y+1/2,  X+1/2

symmetry 49  X+1/2,  Y,  Z+1/2

symmetry 50  -X+1/2,  -Y,  Z+1/2

symmetry 51  -X+1/2,  Y,  -Z+1/2

symmetry 52  X+1/2,  -Y,  -Z+1/2

symmetry 53  Z+1/2,  X,  Y+1/2

symmetry 54  Z+1/2,  -X,  -Y+1/2

symmetry 55  -Z+1/2,  -X,  Y+1/2

symmetry 56  -Z+1/2,  X,  -Y+1/2

symmetry 57  Y+1/2,  Z,  X+1/2

symmetry 58  -Y+1/2,  Z,  -X+1/2

symmetry 59  Y+1/2,  -Z,  -X+1/2

symmetry 60  -Y+1/2,  -Z,  X+1/2

symmetry 61  Y+1/2,  X,  Z+1/2

symmetry 62  -Y+1/2,  -X,  Z+1/2

symmetry 63  Y+1/2,  -X,  -Z+1/2

symmetry 64  -Y+1/2,  X,  -Z+1/2

symmetry 65  X+1/2,  Z,  Y+1/2

symmetry 66  -X+1/2,  Z,  -Y+1/2

symmetry 67  -X+1/2,  -Z,  Y+1/2

symmetry 68  X+1/2,  -Z,  -Y+1/2

symmetry 69  Z+1/2,  Y,  X+1/2

symmetry 70  Z+1/2,  -Y,  -X+1/2

symmetry 71  -Z+1/2,  Y,  -X+1/2

symmetry 72  -Z+1/2,  -Y,  X+1/2

symmetry 73  X+1/2,  Y+1/2,  Z

symmetry 74  -X+1/2,  -Y+1/2,  Z

symmetry 75  -X+1/2,  Y+1/2,  -Z

symmetry 76  X+1/2,  -Y+1/2,  -Z

symmetry 77  Z+1/2,  X+1/2,  Y

symmetry 78  Z+1/2,  -X+1/2,  -Y

symmetry 79  -Z+1/2,  -X+1/2,  Y

symmetry 80  -Z+1/2,  X+1/2,  -Y

symmetry 81  Y+1/2,  Z+1/2,  X

symmetry 82  -Y+1/2,  Z+1/2,  -X

symmetry 83  Y+1/2,  -Z+1/2,  -X

symmetry 84  -Y+1/2,  -Z+1/2,  X

symmetry 85  Y+1/2,  X+1/2,  Z

symmetry 86  -Y+1/2,  -X+1/2,  Z

symmetry 87  Y+1/2,  -X+1/2,  -Z

symmetry 88  -Y+1/2,  X+1/2,  -Z

symmetry 89  X+1/2,  Z+1/2,  Y

symmetry 90  -X+1/2,  Z+1/2,  -Y

symmetry 91  -X+1/2,  -Z+1/2,  Y

symmetry 92  X+1/2,  -Z+1/2,  -Y

symmetry 93  Z+1/2,  Y+1/2,  X

symmetry 94  Z+1/2,  -Y+1/2,  -X

symmetry 95  -Z+1/2,  Y+1/2,  -X

symmetry 96  -Z+1/2,  -Y+1/2,  X

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_7295\exp_7295_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: Fm-3	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    483876-   367997       19        9         4       2.2      496762.11     264.45    0.076    0.075    0.119
    367997-   267976       14        4         2       2.0      216279.76     128.83    0.063    0.063    0.089
    267976-   156744       10        4         2       2.0      105982.00      78.73    0.130    0.130    0.184
    156744-   129105       15        5         2       2.5      118385.99      86.25    0.116    0.114    0.201
    129105-   109604       15        5         2       2.5       97332.95      98.75    0.018    0.015    0.025
    109604-    72925       10        4         2       2.0       59849.91      49.14    0.128    0.128    0.181
     72925-    50760       16        7         2       3.5       28050.76      41.48    0.102    0.086    0.202
     50760-    35924       17        4         2       2.0        8404.40      20.95    0.189    0.189    0.267
     35924-     6689       17       12         2       6.0        5529.42      15.90    0.128    0.057    0.145
      6689-        0        8        6         1       6.0        5817.38      16.40    0.050    0.022    0.055
-----------------------------------------------------------------------------------------------------------------
    483876-        0      141       60        21       2.9      123485.51      83.25    0.080    0.078    0.124
 

Statistics vs resolution - point group symmetry: Fm-3	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97       10        4        2                2.0      312588.20    163.88     0.124    0.124    0.175    0.886
  1.97- 1.61       17        6        2                3.0      297855.71    190.58     0.009    0.006    0.011    1.000
  1.61- 1.28        9        4        2                2.0      340891.68    211.71     0.157    0.157    0.222    0.787
  1.28- 1.25       16        7        2                3.5      128569.16     83.35     0.022    0.019    0.028    0.999
  1.25- 1.07       14        4        2                2.0      216279.76    128.83     0.063    0.063    0.089    0.801
  1.07- 0.99       17        4        2                2.0        8404.40     20.95     0.189    0.189    0.267   -0.180
  0.99- 0.94       14        8        2                4.0       21747.78     27.93     0.121    0.116    0.186    0.980
  0.94- 0.93       19        9        2                4.5       29662.48     34.76     0.259    0.248    0.391    0.905
  0.93- 0.88        8        4        2                2.0       69192.27     62.47     0.068    0.068    0.096    0.961
  0.88- 0.81       17       10        3                3.3       49164.25     38.07     0.039    0.033    0.060    0.993
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81      141       60       21                2.9      123485.51     83.25     0.080    0.078    0.124    0.939
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: Fm-3	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97        4        2        2   100.0        2.0      312588.20    214.09     0.124    0.124    0.175    0.886
  1.97- 1.61        6        2        2   100.0        3.0      297855.71    328.40     0.009    0.006    0.011    1.000
  1.61- 1.28        4        2        2   100.0        2.0      340891.68    263.84     0.157    0.157    0.222    0.787
  1.28- 1.25        7        2        2   100.0        3.5      128569.16    143.01     0.022    0.019    0.028    0.999
  1.25- 1.07        4        2        2   100.0        2.0      216279.76    182.23     0.063    0.063    0.089    0.801
  1.07- 0.99        4        2        2   100.0        2.0        8404.40     24.62     0.189    0.189    0.267   -0.180
  0.99- 0.94        8        2        2   100.0        4.0       21747.78     51.56     0.121    0.116    0.186    0.980
  0.94- 0.93        9        2        2   100.0        4.5       29662.48     57.31     0.259    0.248    0.391    0.905
  0.93- 0.88        4        2        2   100.0        2.0       69192.27     87.03     0.068    0.068    0.096    0.961
  0.88- 0.81       10        4        3    75.0        3.3       49164.25     65.06     0.039    0.033    0.060    0.993
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       60       22       21    95.5        2.9      123485.51    127.29     0.080    0.078    0.124    0.939
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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:
       0.000783    0.003417   -0.002799   (  0.000001    0.000001    0.000001 )
      -0.003853   -0.000859   -0.002146   (  0.000001    0.000002    0.000001 )
      -0.002165    0.002790    0.002815   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000783    0.003417   -0.002799   (  0.000001    0.000001    0.000001 )
      -0.003853   -0.000859   -0.002146   (  0.000001    0.000002    0.000001 )
      -0.002165    0.002790    0.002815   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5921(11)  5.585(2)   5.5628(13)       
      90.37(2)    89.951(17) 89.84(2)    
      V = 173.75(8) 
    unit cell:
       5.5800(10)  5.5800(10)  5.5800(10)       
      90.0        90.0        90.0        
      V = 173.75(5) 
Laue class changed...
Point group changed...
Laue class: 4/m3bar2/m - Friedel mate is different
Point group: -43m
Lattice type: F-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 3.00
***************************************************************************************

Run 1 Omega scan: (-60.000 - 17.500,310 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
PROFFIT INFO: signal sum: min=174.0000 max=252401.0000
PROFFIT INFO: signal sum lp corr: min=4.5085 max=892.2132
PROFFIT INFO: background sum: min=116.0000 max=15203.0000
PROFFIT INFO: background sum sig2: min=108.0000 max=31762.0000
PROFFIT INFO: num of signal pixels: min=57 max=439
PROFFIT INFO: Inet: min=4508.5391 max=892213.1875
PROFFIT INFO: sig(Inet): min=165.9633 max=3431.3704
PROFFIT INFO: Inet/sig(Inet): min=9.40 max=490.03
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)        0       0       0       0       0       0      26      78     132     234     304
Percent      0.0     0.0     0.0     0.0     0.0     0.0     8.6    25.7    43.4    77.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          152    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          152    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    892213-    487384            15        624154.70         214.82     100.00
    479862-    253141            15        379749.02         184.43     100.00
    244205-    173998            15        208572.12         135.89     100.00
    173077-    146002            15        157941.11          96.34     100.00
    142503-     93983            15        128016.53          81.05     100.00
     92645-     65280            15         81161.88          86.62     100.00
     65172-     43145            15         51654.55          52.30     100.00
     42955-     18707            15         28878.66          33.53     100.00
     17994-      9657            15         13508.36          20.98     100.00
      9542-      4509            17          7648.09          15.63     100.00
------------------------------------------------------------------------------------
    892213-      4509           152        166016.92          91.15     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97            15        395485.48         229.18      100.00
      1.97-      1.61            15        191553.83         135.53      100.00
      1.61-      1.28            15        155978.42          87.56      100.00
      1.28-      1.14            15        322010.41         130.83      100.00
      1.14-      1.07            15        197554.44          79.90      100.00
      1.07-      0.94            15         53421.58          42.08      100.00
      0.94-      0.94            15         10302.32          18.93      100.00
      0.93-      0.93            15        157048.15          87.69      100.00
      0.88-      0.85            15         96738.75          51.93      100.00
      0.85-      0.81            17         90186.51          52.98      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           152        166016.92          91.15      100.00
 
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_7295\plots_red\exp_7295_auto_absscale.dat
Started at Thu Sep 19 11:37:34 2024
Sorting 152 observations
19 unique observations with >     7.00 F2/sig(F2)
152 observations in 1 runs
Run #  start #  end #  total #
    1       6     295     290
Total number of frames 290
Maximum number of 19 frame scales suggested for reliable scaling
Glued frame scales: 16 frame = 1 scale
152 observations in 1 runs
Run #  start #  end #  total #
    1       0      18      19
Total number of frames 19
Frame #16 of 19 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
152 observations >     7.00 F2/sig(F2)
152 observations in 1 runs
Run #  start #  end #  total #
    1       0      18      19
Total number of frames 19
Frame #16 of 19 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: 8.0 (Out of 152 removed 0 = 152, unique = 19)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:0; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 4/m3bar2/m
 
152 observations in 1 runs
Run #  start #  end #  total #
    1       0      18      19
Total number of frames 19
Frame #16 of 19 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
19 unique data precomputed (should be 19)
19 unique data with 152 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 8.0 (Out of 152 removed 0 = 152, unique = 19)
19 unique data precomputed (should be 19)
19 unique data with 152 observations
RMS deviation of equivalent data = 0.42209
Rint = 0.30899
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.30899,  wR=   0.53728
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.24966,  wR=   0.39760,  Acormin=0.002,  Acormax=0.005, Acor_av=0.003
 F test:    Probability=0.986, F=     1.474
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25337,  wR=   0.38927,  Acormin=0.002,  Acormax=0.005, Acor_av=0.003
 F test:    Probability=0.970, F=     1.398

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:    0.30899
There are 18 active scales (one needs to be fixed)
Refinement control: frame scale #18 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 22 pars with 253 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.42209
Using Levenberg-Marquardt:    0.00010
New wR=   0.25532
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30899 with corrections    0.28015
Rint for all data:        0.30899 with corrections    0.28015
0 observations identified as outliers and rejected
Cycle 2
wR=   0.25532
Using Levenberg-Marquardt:    0.00001
New wR=   0.21377
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30899 with corrections    0.23159
Rint for all data:        0.30899 with corrections    0.23159
0 observations identified as outliers and rejected
Cycle 3
wR=   0.21377
Using Levenberg-Marquardt:    0.00000
New wR=   0.20945
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30899 with corrections    0.23278
Rint for all data:        0.30899 with corrections    0.23278
0 observations identified as outliers and rejected
Cycle 4
wR=   0.20945
Using Levenberg-Marquardt:    0.00000
New wR=   0.20773
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30899 with corrections    0.23328
Rint for all data:        0.30899 with corrections    0.23328
0 observations identified as outliers and rejected
Cycle 5
wR=   0.20773
Using Levenberg-Marquardt:    0.00000
New wR=   0.20680
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.30899 with corrections    0.23373
Rint for all data:        0.30899 with corrections    0.23373
0 observations identified as outliers and rejected
Final wR=   0.20680
Final frame scales: Min=  0.4767 Max=  1.9797
Final absorption correction factors: Amin=  0.1713 Amax=  1.3932
PROFFIT INFO: Inet (after scale3 abspack): min=2741.1655 max=673197.6250
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=183.7028 max=4026.4634

******************************************************************************
*                 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_7295\exp_7295_auto.tmp
Laue: 13, Friedel: 0
Min/max for: run:1/1 frame:7/296
152 reflections read from tmp file
77 reflections are rejected (74 as outliers, 3 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8+
Number of groups:       0      9      5      4      1      1      1      1

Initial Chi^2=   1.26558
Cycle 1, Chi^2=   0.75894
Current error model SIG(F2)^2 =  10.49*(I_RAW + I_BACK)+(0.05201*<F2>)^2
Cycle 2, Chi^2=   1.01737
Current error model SIG(F2)^2 =  13.25*(I_RAW + I_BACK)+(0.02139*<F2>)^2
Cycle 3, Chi^2=   0.99955
Current error model SIG(F2)^2 =  13.16*(I_RAW + I_BACK)+(0.02281*<F2>)^2
Cycle 4, Chi^2=   1.00001
Current error model SIG(F2)^2 =  13.16*(I_RAW + I_BACK)+(0.02278*<F2>)^2
Final Chi^2=   1.00001
Final error model SIG(F2)^2 =  13.16*(I_RAW + I_BACK)+(0.02278*<F2>)^2
Not enough unique data to fit reliable error model
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    673198-    389168            15        474648.68         232.96     100.00
    384977-    265780            15        309993.64         178.73     100.00
    265643-    166361            15        210562.83         128.50     100.00
    156772-    118919            15        140161.31          82.60     100.00
    118630-     97043            15        105330.25          82.53     100.00
     95969-     78730            15         86446.58          88.55     100.00
     78480-     38636            15         61320.06          48.92     100.00
     32352-     16015            15         26082.34          41.25     100.00
     15704-      6743            15          9492.03          21.81     100.00
      6196-      2741            17          4872.37          15.72     100.00
------------------------------------------------------------------------------------
    673198-      2741           152        141074.97          91.15     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97            15        389200.05         229.18      100.00
      1.97-      1.61            15        190834.49         135.53      100.00
      1.61-      1.28            15        147325.77          87.56      100.00
      1.28-      1.14            15        233393.69         130.83      100.00
      1.14-      1.07            15        148235.67          79.90      100.00
      1.07-      0.94            15         44683.04          42.08      100.00
      0.94-      0.94            15          6208.39          18.93      100.00
      0.93-      0.93            15        117481.00          87.69      100.00
      0.88-      0.85            15         62981.14          51.93      100.00
      0.85-      0.81            17         78720.44          52.98      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           152        141074.97          91.15      100.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.97            15        389200.05         229.18      100.00
      3.22-      1.61            30        290017.27         182.36      100.00
      3.22-      1.28            45        242453.43         150.76      100.00
      3.22-      1.14            60        240188.50         145.78      100.00
      3.22-      1.07            75        221797.93         132.60      100.00
      3.22-      0.94            90        192278.78         117.51      100.00
      3.22-      0.94           105        165697.30         103.43      100.00
      3.22-      0.93           120        159670.26         101.46      100.00
      3.22-      0.85           135        148927.03          95.96      100.00
      3.22-      0.81           152        141074.97          91.15      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           152        141074.97          91.15      100.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:673197.625,used system gain:1.0)!

Without outlier rejection...
Rint      0.228; Rsigma      0.009:  data 152  -> merged 31
With outlier rejection (microED)...
Rint      0.100; Rsigma      0.009:  data 70  -> merged 31
Rejected total: 82, method 'ADD' 75, method 'SUB' 7

Completeness
direct cell (a, b, c) = (5.580, 5.580, 5.580), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805410, 3.221640


completeness table (Point group: F4bar3m)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        3        3     2.00   100.00        6
   2.79 -    1.68        3        3     2.00   100.00        6
   1.68 -    1.61        3        3     2.00   100.00        6
   1.40 -    1.28        3        3     2.67   100.00        8
   1.25 -    1.14        3        3     2.00   100.00        6
   1.07 -    1.07        3        3     2.00   100.00        6
   1.07 -    0.94        3        3     3.00   100.00        9
   0.94 -    0.93        3        3     3.00   100.00        9
   0.93 -    0.85        3        3     2.00   100.00        6
   0.85 -    0.81        5        5     2.00   100.00       10
 ---------------------------------------------------------------
   5.59 -    0.81       32       32     2.25   100.00       72

Completeness
direct cell (a, b, c) = (5.580, 5.580, 5.580), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805410, 3.221640


completeness table (Laue group: Fm-3m, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        2        2     3.00   100.00        6
   2.79 -    1.97        2        2     2.00   100.00        4
   1.68 -    1.61        2        2     4.00   100.00        8
   1.40 -    1.28        2        2     4.00   100.00        8
   1.25 -    1.14        2        2     3.00   100.00        6
   1.07 -    1.07        2        2     4.00   100.00        8
   0.99 -    0.94        2        2     6.00   100.00       12
   0.93 -    0.93        2        2     3.00   100.00        6
   0.88 -    0.85        2        2     3.00   100.00        6
   0.84 -    0.81        2        2     4.00   100.00        8
 ---------------------------------------------------------------
   5.59 -    0.81       20       20     3.60   100.00       72
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:37:33 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: 

   5.592083   5.585469   5.562762  90.3730  89.9507  89.8410 

      62 Reflections read from file exp_7295_auto.hkl; mean (I/sigma) =   81.34



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


N (total) =           0      0      0      0     32      0     41     39     62


N (int>3sigma) =      0      0      0      0     32      0     41     39     62


Mean intensity =    0.0    0.0    0.0    0.0    3.0    0.0   13.7   17.2   15.0


Mean int/sigma =    0.0    0.0    0.0    0.0   33.5    0.0   72.3   94.8   81.3

Lattice type: F chosen          Volume:       173.75

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.929    3.942    3.946   90.30  119.84  119.63 

Niggli form:     a.a =    15.434      b.b =    15.541      c.c =    15.567
                 b.c =    -0.082      a.c =    -7.714      a.b =    -7.657 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.278         CUBIC F-lattice R(int) = 0.155 [    40] Vol =    173.7
Cell:    5.592   5.585   5.563   90.37   89.95   89.84    Volume:       173.75
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.262  RHOMBOHEDRAL R-lattice R(int) = 0.135 [    30] Vol =    130.3
Cell:    3.957   3.942   9.680   90.03   90.08  120.35    Volume:       130.31
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.262  RHOMBOHEDRAL R-lattice R(int) = 0.049 [     9] Vol =    130.3 Trigonal
Cell:    3.957   3.942   9.680   90.03   90.08  120.35    Volume:       130.31
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.0000  0.5000  1.0000 -1.0000  1.0000
------------------------------------------------------------------------------
Option: [ 7]  err=   0.175    TETRAGONAL I-lattice R(int) = 0.102 [    29] Vol =     86.9
Cell:    3.946   3.957   5.563   89.77   89.70   90.07    Volume:        86.87
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 6]  err=   0.130    TETRAGONAL I-lattice R(int) = 0.102 [    29] Vol =     86.9
Cell:    3.957   3.946   5.563   90.30   90.23   90.07    Volume:        86.87
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.174  ORTHORHOMBIC I-lattice R(int) = 0.094 [    27] Vol =     86.9
Cell:    3.957   3.946   5.563   89.70   89.77   90.07    Volume:        86.87
Matrix:-0.5000 -0.5000  0.0000  0.5000 -0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.066  ORTHORHOMBIC I-lattice R(int) = 0.070 [    22] Vol =     86.9
Cell:    3.929   5.592   3.954   90.08   89.77   90.15    Volume:        86.87
Matrix: 0.0000 -0.5000 -0.5000  1.0000  0.0000  0.0000  0.0000 -0.5000  0.5000
------------------------------------------------------------------------------
Option: [17]  err=   0.108    MONOCLINIC I-lattice R(int) = 0.036 [    18] Vol =     86.9
Cell:    3.946   3.957   5.563   90.23   90.30   90.07    Volume:        86.87
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.065    MONOCLINIC I-lattice R(int) = 0.036 [    18] Vol =     86.9
Cell:    3.929   3.954   5.592   89.92   90.15   90.23    Volume:        86.87
Matrix: 0.0000 -0.5000 -0.5000  0.0000  0.5000 -0.5000  1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [25]  err=   0.057    MONOCLINIC I-lattice R(int) = 0.036 [    19] Vol =     86.9
Cell:    3.929   5.592   3.954   90.08   90.23   89.85    Volume:        86.87
Matrix: 0.0000 -0.5000 -0.5000 -1.0000  0.0000  0.0000  0.0000  0.5000 -0.5000
------------------------------------------------------------------------------
Option: [10]  err=   0.241    MONOCLINIC C-lattice R(int) = 0.117 [    24] Vol =     86.9
Cell:    6.830   3.942   3.946   90.30  125.14   89.52    Volume:        86.87
Matrix: 0.5000  1.0000  0.5000  0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.036 [    18] Vol =     43.4
Cell:    3.929   3.942   3.946   90.30  119.84  119.63    Volume:        43.44
Matrix: 0.0000  0.5000  0.5000  0.5000  0.0000 -0.5000 -0.5000  0.0000 -0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0      0      0      0     32      0     41     39     62


N (int>3sigma) =      0      0      0      0     32      0     41     39     62


Mean intensity =    0.0    0.0    0.0    0.0    3.0    0.0   13.7   17.2   15.0


Mean int/sigma =    0.0    0.0    0.0    0.0   33.5    0.0   72.3   94.8   81.3


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 0.808 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4     8    19
 N I>3s    4     4     8    19
 <I>    26.6  26.6  39.2   4.4
 <I/s> 139.2 139.2 165.5  44.2


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.138       40
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.139       30
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.155       40
           F432 1 1   209     A     Y     Y     N     N        4       2    0.165       42
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.150       34
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.165       43
 0kl, 00l, 0k0, h00, with too little data to consider diffraction symbol

 F-43m		 -43m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x, z                           (14) -y,-x, z 
 (15)  y,-x,-z                           (16) -y, x,-z 
 (17)  x, z, y                           (18) -x, z,-y 
 (19) -x,-z, y                           (20)  x,-z,-y 
 (21)  z, y, x                           (22)  z,-y,-x 
 (23) -z, y,-x                           (24) -z,-y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295_auto in F-43m 
REM F-43m (#216 in standard setting)
CELL 0.02510   5.592083   5.585469   5.562762  90.3730  89.9507  89.8410
ZERR    3.00   0.001060   0.002083   0.001321   0.0243   0.0172   0.0217
LATT -4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x, z 
SYMM -y,-x, z 
SYMM  y,-x,-z 
SYMM -y, x,-z 
SYMM  x, z, y 
SYMM -x, z,-y 
SYMM -x,-z, y 
SYMM  x,-z,-y 
SYMM  z, y, x 
SYMM  z,-y,-x 
SYMM -z, y,-x 
SYMM -z,-y, x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5800 5.5800 5.5800 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 152,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 114
Resolution range: ( 3.227 - 0.805)
number of symmetry operations: 96
number of primitive operations: 24
space group: 216 F-43m
lattice type: F, laue group: m-3m
point group name: PG-43m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  Z

symmetry 14  -Y,  -X,  Z

symmetry 15  Y,  -X,  -Z

symmetry 16  -Y,  X,  -Z

symmetry 17  X,  Z,  Y

symmetry 18  -X,  Z,  -Y

symmetry 19  -X,  -Z,  Y

symmetry 20  X,  -Z,  -Y

symmetry 21  Z,  Y,  X

symmetry 22  Z,  -Y,  -X

symmetry 23  -Z,  Y,  -X

symmetry 24  -Z,  -Y,  X

symmetry 25  X,  Y+1/2,  Z+1/2

symmetry 26  -X,  -Y+1/2,  Z+1/2

symmetry 27  -X,  Y+1/2,  -Z+1/2

symmetry 28  X,  -Y+1/2,  -Z+1/2

symmetry 29  Z,  X+1/2,  Y+1/2

symmetry 30  Z,  -X+1/2,  -Y+1/2

symmetry 31  -Z,  -X+1/2,  Y+1/2

symmetry 32  -Z,  X+1/2,  -Y+1/2

symmetry 33  Y,  Z+1/2,  X+1/2

symmetry 34  -Y,  Z+1/2,  -X+1/2

symmetry 35  Y,  -Z+1/2,  -X+1/2

symmetry 36  -Y,  -Z+1/2,  X+1/2

symmetry 37  Y,  X+1/2,  Z+1/2

symmetry 38  -Y,  -X+1/2,  Z+1/2

symmetry 39  Y,  -X+1/2,  -Z+1/2

symmetry 40  -Y,  X+1/2,  -Z+1/2

symmetry 41  X,  Z+1/2,  Y+1/2

symmetry 42  -X,  Z+1/2,  -Y+1/2

symmetry 43  -X,  -Z+1/2,  Y+1/2

symmetry 44  X,  -Z+1/2,  -Y+1/2

symmetry 45  Z,  Y+1/2,  X+1/2

symmetry 46  Z,  -Y+1/2,  -X+1/2

symmetry 47  -Z,  Y+1/2,  -X+1/2

symmetry 48  -Z,  -Y+1/2,  X+1/2

symmetry 49  X+1/2,  Y,  Z+1/2

symmetry 50  -X+1/2,  -Y,  Z+1/2

symmetry 51  -X+1/2,  Y,  -Z+1/2

symmetry 52  X+1/2,  -Y,  -Z+1/2

symmetry 53  Z+1/2,  X,  Y+1/2

symmetry 54  Z+1/2,  -X,  -Y+1/2

symmetry 55  -Z+1/2,  -X,  Y+1/2

symmetry 56  -Z+1/2,  X,  -Y+1/2

symmetry 57  Y+1/2,  Z,  X+1/2

symmetry 58  -Y+1/2,  Z,  -X+1/2

symmetry 59  Y+1/2,  -Z,  -X+1/2

symmetry 60  -Y+1/2,  -Z,  X+1/2

symmetry 61  Y+1/2,  X,  Z+1/2

symmetry 62  -Y+1/2,  -X,  Z+1/2

symmetry 63  Y+1/2,  -X,  -Z+1/2

symmetry 64  -Y+1/2,  X,  -Z+1/2

symmetry 65  X+1/2,  Z,  Y+1/2

symmetry 66  -X+1/2,  Z,  -Y+1/2

symmetry 67  -X+1/2,  -Z,  Y+1/2

symmetry 68  X+1/2,  -Z,  -Y+1/2

symmetry 69  Z+1/2,  Y,  X+1/2

symmetry 70  Z+1/2,  -Y,  -X+1/2

symmetry 71  -Z+1/2,  Y,  -X+1/2

symmetry 72  -Z+1/2,  -Y,  X+1/2

symmetry 73  X+1/2,  Y+1/2,  Z

symmetry 74  -X+1/2,  -Y+1/2,  Z

symmetry 75  -X+1/2,  Y+1/2,  -Z

symmetry 76  X+1/2,  -Y+1/2,  -Z

symmetry 77  Z+1/2,  X+1/2,  Y

symmetry 78  Z+1/2,  -X+1/2,  -Y

symmetry 79  -Z+1/2,  -X+1/2,  Y

symmetry 80  -Z+1/2,  X+1/2,  -Y

symmetry 81  Y+1/2,  Z+1/2,  X

symmetry 82  -Y+1/2,  Z+1/2,  -X

symmetry 83  Y+1/2,  -Z+1/2,  -X

symmetry 84  -Y+1/2,  -Z+1/2,  X

symmetry 85  Y+1/2,  X+1/2,  Z

symmetry 86  -Y+1/2,  -X+1/2,  Z

symmetry 87  Y+1/2,  -X+1/2,  -Z

symmetry 88  -Y+1/2,  X+1/2,  -Z

symmetry 89  X+1/2,  Z+1/2,  Y

symmetry 90  -X+1/2,  Z+1/2,  -Y

symmetry 91  -X+1/2,  -Z+1/2,  Y

symmetry 92  X+1/2,  -Z+1/2,  -Y

symmetry 93  Z+1/2,  Y+1/2,  X

symmetry 94  Z+1/2,  -Y+1/2,  -X

symmetry 95  -Z+1/2,  Y+1/2,  -X

symmetry 96  -Z+1/2,  -Y+1/2,  X

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_7295\exp_7295_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: F-43m	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    573328-   389185       15        8         4       2.0      503327.41     248.28    0.014    0.014    0.019
    389185-   244273       18        6         3       2.0      228184.85     127.56    0.186    0.186    0.263
    244273-   168553       10        6         3       2.0      147334.15     139.29    0.172    0.172    0.243
    168553-   119587       17        6         3       2.0       99274.20     107.89    0.062    0.062    0.088
    119587-   102625       15        6         3       2.0       93181.86      76.48    0.225    0.225    0.318
    102625-    83418       17        8         3       2.7       44877.06      52.05    0.163    0.158    0.263
     83418-    48776       12        6         3       2.0       29807.87      29.90    0.584    0.584    0.826
     48776-    27489       14        6         3       2.0       26470.89      36.26    0.064    0.064    0.090
     27489-    11379       12        6         3       2.0        4269.53      14.84    0.133    0.133    0.187
     11379-        0       16       10         2       5.0        5259.33      16.63    0.081    0.040    0.090
-----------------------------------------------------------------------------------------------------------------
    573328-        0      146       68        30       2.3      120726.02      84.74    0.098    0.098    0.139
 

Statistics vs resolution - point group symmetry: F-43m	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97       10        6        3                2.0      343234.90    196.05     0.073    0.073    0.103    0.962
  1.97- 1.61       17        6        3                2.0      229649.67    144.58     0.025    0.025    0.035    0.998
  1.61- 1.28        9        6        3                2.0      304904.21    193.95     0.024    0.024    0.034    0.983
  1.28- 1.14       20        8        3                2.7       94293.71     84.36     0.020    0.018    0.027    0.999
  1.14- 1.07       16        6        3                2.0      133772.39     75.36     0.304    0.304    0.429    0.698
  1.07- 0.99       11        6        3                2.0       22597.78     24.04     0.693    0.693    0.979   -0.484
  0.99- 0.93       22       12        3                4.0       15976.98     24.28     0.042    0.031    0.046    0.999
  0.93- 0.88       15        6        3                2.0       76534.68     85.67     0.095    0.095    0.134    0.871
  0.88- 0.84       17        6        3                2.0       32828.27     35.69     0.047    0.047    0.066    0.997
  0.84- 0.81        9        6        3                2.0       67027.42     44.01     0.406    0.406    0.574   -0.020
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81      146       68       30                2.3      120726.02     84.74     0.098    0.098    0.139    0.950
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: F-43m	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97        6        3        3   100.0        2.0      343234.90    232.10     0.073    0.073    0.103    0.962
  1.97- 1.61        6        3        3   100.0        2.0      229649.67    202.76     0.025    0.025    0.035    0.998
  1.61- 1.28        6        3        3   100.0        2.0      304904.21    230.95     0.024    0.024    0.034    0.983
  1.28- 1.14        8        3        3   100.0        2.7       94293.71    129.25     0.020    0.018    0.027    0.999
  1.14- 1.07        6        3        3   100.0        2.0      133772.39     97.84     0.304    0.304    0.429    0.698
  1.07- 0.99        6        3        3   100.0        2.0       22597.78     31.08     0.693    0.693    0.979   -0.484
  0.99- 0.93       12        3        3   100.0        4.0       15976.98     44.61     0.042    0.031    0.046    0.999
  0.93- 0.88        6        3        3   100.0        2.0       76534.68     90.30     0.095    0.095    0.134    0.871
  0.88- 0.84        6        3        3   100.0        2.0       32828.27     50.10     0.047    0.047    0.066    0.997
  0.84- 0.81        6        4        3    75.0        2.0       67027.42     57.78     0.406    0.406    0.574   -0.020
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       68       31       30    96.8        2.3      120726.02    110.69     0.098    0.098    0.139    0.950
 

Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): Fm-3m	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 2.79        4        1        1   100.0        4.0      178897.34    259.94     0.207    0.120    0.239    0.000
  2.79- 1.97        2        1        1   100.0        2.0      671910.00    324.89     0.002    0.002    0.003    0.000
  1.97- 1.68        2        1        1   100.0        2.0      510894.78    336.96     0.012    0.012    0.017    0.000
  1.68- 1.61        4        1        1   100.0        4.0       89027.12    191.89     0.061    0.035    0.070    0.000
  1.61- 1.40        4        1        1   100.0        4.0      415252.44    373.16     0.063    0.036    0.072    0.000
  1.40- 1.28        2        1        1   100.0        2.0       84207.77     98.56     0.021    0.021    0.030    0.000
  1.28- 1.25        6        1        1   100.0        6.0       27359.90    119.01     0.049    0.022    0.054    0.000
  1.25- 1.14        2        1        1   100.0        2.0      295095.14    253.89     0.020    0.020    0.028    0.000
  1.14- 1.07        4        1        1   100.0        4.0      194729.71    179.17     0.312    0.180    0.361    0.000
  1.07- 0.81       36       10        9    90.0        4.0       36175.47     67.06     0.319    0.192    0.316    0.840
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       66       19       18    94.7        3.7      122762.40    138.99     0.120    0.072    0.105    0.983
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7295/exp_7295_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 70 reflections on 310 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 156 reflections on 25 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 124 reflections on 25 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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_7295\struct\olex2_exp_7295_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\temp\*.*)
AC6 unit cell: 5.59208 5.58547 5.56276 90.37298 89.95065 89.84103
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_7295\struct\olex2_exp_7295_auto\olex2c.log" for further details
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\exp_7295_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"

Process information (Thu Sep 19 11:37:58 2024)
ID: 16048; threads 60; handles 1561; mem 748396.00 (6105360.00)kB; time: 2d 23h 42m 2s

MEMORY INFO: Memory PF:14236.0, Ph:8463.0, V:5962.0;  
MEMORY INFO: Process info - Handles: 1560, Memory: PF:730.9,peak PF: 966.5, WS: 341.1, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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 11:37:58 2024
AUTO INFO:  Experiment: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.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  387.94546 Y  193.40195
   - 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_7295\exp_7295.par

*******************************************************************************************************
		Auto analyse stage: PEAK HUNTING (Thu Sep 19 11:37:58 2024)
*******************************************************************************************************

CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
AUTO INFO: 2501 peaks in the peak location table
2501 peak locations are merged to 543 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 543 unindexed peaks to the CrysAlis peak table (543 with profile info)


*******************************************************************************************************
		Auto analyse stage: CELL FINDING (Thu Sep 19 11:37:59 2024)
*******************************************************************************************************

 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
AUTO INFO: Dirax started...
377 peak differences on 307 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 1726738679!
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:   1 357(sub) 371(all), cF( 1,12)    5.59    5.58    5.56  90.61  89.95  90.08 pr:     43.41, r:     173.63
UM TTTSOLUTION  2:   2 338(sub) 353(all), oI(42, 4)    3.95    5.58   11.83  90.37  90.25  90.47 pr:    130.27, r:     260.54
UM TTTSOLUTION  3:   3 332(sub) 349(all), mC(29, 2)    6.80   11.84    6.85  90.20 109.25  89.65 pr:    260.44, r:     520.89
UM TTTSOLUTION  4:   4 310(sub) 341(all), tI(18, 7)    8.78    8.85    5.59  89.87  90.06  90.38 pr:    217.15, r:     434.30
UM TTTSOLUTION  5:   5 320(sub) 334(all), mC(39, 2)   13.05    3.95    6.84  89.71 100.32  89.71 pr:    173.68, r:     347.36
UM TTTSOLUTION  6:   6 368(sub) 324(all), hR( 9, 8)    3.92    3.95   19.38  89.82  90.14 119.84 pr:     86.84, r:     260.51
Peak table: 377(sub) 377(all)
Best cell:   357 indexed, Niggli cF( 1,12):     5.59     5.58     5.56    90.61    89.95    90.08 prim:     43.41, red:     173.63
UM TTTSOLUTION  1:   7 357(sub) 371(all), cF( 1,12)    5.59    5.58    5.56  90.61  89.95  90.08 pr:     43.41, r:     173.63
UM TTTSOLUTION  2:   8 338(sub) 353(all), oI(42, 4)    3.95    5.58   11.83  90.37  90.25  90.47 pr:    130.27, r:     260.54
UM TTTSOLUTION  3:   9 332(sub) 349(all), mC(29, 2)    6.80   11.84    6.85  90.20 109.25  89.65 pr:    260.44, r:     520.89
UM TTTSOLUTION  4:  10 310(sub) 341(all), tI(18, 7)    8.78    8.85    5.59  89.87  90.06  90.38 pr:    217.15, r:     434.30
UM TTTSOLUTION  5:  11 320(sub) 334(all), mC(39, 2)   13.05    3.95    6.84  89.71 100.32  89.71 pr:    173.68, r:     347.36
UM TTTSOLUTION  6:  12 368(sub) 324(all), hR( 9, 8)    3.92    3.95   19.38  89.82  90.14 119.84 pr:     86.84, r:     260.51
Peak table: 377(sub) 377(all)
Best cell:   357 indexed, Niggli cF( 1,12):     5.59     5.58     5.56    90.61    89.95    90.08 prim:     43.41, red:     173.63
UM TTTSOLUTION  1:  13 357(sub) 371(all), cF( 1,12)    5.59    5.58    5.56  90.61  89.95  90.08 pr:     43.41, r:     173.63
UM TTTSOLUTION  2:  14 338(sub) 353(all), oI(42, 4)    3.95    5.58   11.83  90.37  90.25  90.47 pr:    130.27, r:     260.54
UM TTTSOLUTION  3:  15 332(sub) 349(all), mC(29, 2)    6.80   11.84    6.85  90.20 109.25  89.65 pr:    260.44, r:     520.89
UM TTTSOLUTION  4:  16 310(sub) 341(all), tI(18, 7)    8.78    8.85    5.59  89.87  90.06  90.38 pr:    217.15, r:     434.30
UM TTTSOLUTION  5:  17 320(sub) 334(all), mC(39, 2)   13.05    3.95    6.84  89.71 100.32  89.71 pr:    173.68, r:     347.36
UM TTTSOLUTION  6:  18 368(sub) 324(all), hR( 9, 8)    3.92    3.95   19.38  89.82  90.14 119.84 pr:     86.84, r:     260.51
Peak table: 377(sub) 377(all)
Best cell:   357 indexed, Niggli cF( 1,12):     5.59     5.58     5.56    90.61    89.95    90.08 prim:     43.41, red:     173.63
UM TTTSOLUTION  1:  19 357(sub) 371(all), cF( 1,12)    5.59    5.58    5.56  90.61  89.95  90.08 pr:     43.41, r:     173.63
UM TTTSOLUTION  2:  20 338(sub) 353(all), oI(42, 4)    3.95    5.58   11.83  90.37  90.25  90.47 pr:    130.27, r:     260.54
UM TTTSOLUTION  3:  21 332(sub) 349(all), mC(29, 2)    6.80   11.84    6.85  90.20 109.25  89.65 pr:    260.44, r:     520.89
UM TTTSOLUTION  4:  22 310(sub) 341(all), tI(18, 7)    8.78    8.85    5.59  89.87  90.06  90.38 pr:    217.15, r:     434.30
UM TTTSOLUTION  5:  23 320(sub) 334(all), mC(39, 2)   13.05    3.95    6.84  89.71 100.32  89.71 pr:    173.68, r:     347.36
UM TTTSOLUTION  6:  24 368(sub) 324(all), hR( 9, 8)    3.92    3.95   19.38  89.82  90.14 119.84 pr:     86.84, r:     260.51
Peak table: 377(sub) 377(all)
Best cell:   357 indexed, Niggli cF( 1,12):     5.59     5.58     5.56    90.61    89.95    90.08 prim:     43.41, red:     173.63
Make subset: 0.00001
Make T-vectors: 0.07226
Make unit cell: 0.09485
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 371 obs out of 377 (total:377,skipped:0) (98.41%)
   UB - matrix:
      -0.006816   -0.005424   -0.006988   (  0.000001    0.000002    0.000001 )
       0.001731   -0.005138    0.002580   (  0.000001    0.000001    0.000001 )
      -0.005603   -0.002138    0.002171   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9195(19)   3.9417(12)   3.9451(18)       
      90.31(3)    119.64(5)    119.71(4)    
      V = 43.40(3) 
UB fit with 371 obs out of 377 (total:377,skipped:0) (98.41%)
   UB - matrix:
      -0.006817   -0.005425   -0.006989   (  0.000003    0.000002    0.000003 )
       0.001730   -0.005139    0.002580   (  0.000002    0.000002    0.000002 )
      -0.005604   -0.002138    0.002171   (  0.000003    0.000002    0.000003 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9195(19)   3.9417(12)   3.9451(18)       
      90.31(3)    119.64(5)    119.71(4)    
      V = 43.40(3) 
UB fit with 371 obs out of 377 (total:377,skipped:0) (98.41%)
   UB - matrix:
      -0.006817   -0.005425   -0.006989   (  0.000003    0.000002    0.000003 )
       0.001730   -0.005139    0.002580   (  0.000002    0.000002    0.000002 )
      -0.005604   -0.002138    0.002171   (  0.000003    0.000002    0.000003 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9195(19)   3.9417(12)   3.9451(18)       
      90.31(3)    119.64(5)    119.71(4)    
      V = 43.40(3) 
UM TTT INFO: No smaller volume found
Primitive unit cell refinement
UB fit with 371 obs out of 377 (total:377,skipped:0) (98.41%)
   UB - matrix:
      -0.006817   -0.005425   -0.006989   (  0.000003    0.000002    0.000003 )
       0.001730   -0.005139    0.002580   (  0.000002    0.000002    0.000002 )
      -0.005604   -0.002138    0.002171   (  0.000003    0.000002    0.000003 )
   M - matrix:
       0.000081    0.000040    0.000040   (  0.000000    0.000000    0.000000 )
       0.000040    0.000060    0.000020   (  0.000000    0.000000    0.000000 )
       0.000040    0.000020    0.000060   (  0.000000    0.000000    0.000000 )
    unit cell:
       3.9195(19)   3.9417(12)   3.9451(18)       
      90.31(3)    119.64(5)    119.71(4)    
      V = 43.40(3) 
   No constraint
   UB - matrix:
       0.000782   -0.003409    0.002798   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002145   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002802   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000782   -0.003409    0.002798   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002145   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002802   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 371 obs out of 377 (total:377,skipped:0) (98.41%)
    unit cell:
       5.5919(14)  5.5827(19)  5.5617(17)       
      90.60(3)    89.95(2)    90.09(2)    
      V = 173.62(9) 
    unit cell:
       5.5787(5)  5.5787(5)  5.5787(5)       
      90.0       90.0       90.0       
      V = 173.62(3) 
   No constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 539 obs out of 543 (total:543,skipped:0) (99.26%)
    unit cell:
       5.5919(12)  5.5825(17)  5.5602(16)       
      90.58(2)    89.97(2)    90.08(2)    
      V = 173.56(8) 
    unit cell:
       5.5781(5)  5.5781(5)  5.5781(5)       
      90.0       90.0       90.0       
      V = 173.56(2) 
   No constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 539 obs out of 543 (total:543,skipped:0) (99.26%)
    unit cell:
       5.5919(12)  5.5825(17)  5.5602(16)       
      90.58(2)    89.97(2)    90.08(2)    
      V = 173.56(8) 
    unit cell:
       5.5781(5)  5.5781(5)  5.5781(5)       
      90.0       90.0       90.0       
      V = 173.56(2) 
   No constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 539 obs out of 543 (total:543,skipped:0) (99.26%)
    unit cell:
       5.5919(12)  5.5825(17)  5.5602(16)       
      90.58(2)    89.97(2)    90.08(2)    
      V = 173.56(8) 
    unit cell:
       5.5781(5)  5.5781(5)  5.5781(5)       
      90.0       90.0       90.0       
      V = 173.56(2) 
AUTO INFO: delta ttt finished successfully...
AUTO INFO: Dirax ended...
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"

*******************************************************************************************************
		Auto analyse stage: BRAVAIS LATTICE FINDING (Thu Sep 19 11:38:00 2024)
*******************************************************************************************************

Bravais lattice type: F
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
2501 peak locations are merged to 543 profiles (Parameters: ofix =   2.00, otan(th) =   0.00)
We have put 543 unindexed peaks to the CrysAlis peak table (543 with profile info)

   No constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000783   -0.003409    0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859    0.000865    0.002144   (  0.000001    0.000001    0.000001 )
      -0.002154   -0.002801   -0.002818   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 539 obs out of 543 (total:543,skipped:0) (99.26%)
    unit cell:
       5.5919(12)  5.5825(17)  5.5602(16)       
      90.58(2)    89.97(2)    90.08(2)    
      V = 173.56(8) 
    unit cell:
       5.5781(5)  5.5781(5)  5.5781(5)       
      90.0       90.0       90.0       
      V = 173.56(2) 
AUTO INFO: Finished at Thu Sep 19 11:38:00 2024
UB fit with 537 obs out of 543 (total:543,skipped:0) (98.90%)
   UB - matrix:
       0.000783    0.003410   -0.002800   (  0.000001    0.000002    0.000001 )
      -0.003859   -0.000864   -0.002144   (  0.000001    0.000001    0.000001 )
      -0.002155    0.002800    0.002819   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5918(12)  5.5829(17)  5.5600(15)       
      90.55(2)    90.03(2)    89.92(2)    
      V = 173.57(8) 
DC PROFFIT INFO: Meta algorithm block started

Process information (Thu Sep 19 11:38:00 2024)
ID: 16048; threads 60; handles 1561; mem 752260.00 (6105360.00)kB; time: 2d 23h 42m 4s

MEMORY INFO: Memory PF:14180.0, Ph:8444.0, V:5962.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:734.6,peak PF: 966.5, WS: 344.8, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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:14182.0, Ph:8448.0, V:5964.0;  
MEMORY INFO: Process info - Handles: 1561, Memory: PF:736.4,peak PF: 966.5, WS: 346.6, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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 11:38:00 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto
Data reduction with automatic settings
   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
      5.59142 (    0.00117 )     5.58946 (    0.00170 )     5.55903 (    0.00155 )
     90.43959 (    0.02358 )    89.95443 (    0.01960 )    89.77066 (    0.02054 )
  V =       173.73
Selected cell (from UM rr/UM ttt/UM f):
 1     5.5914     5.5895     5.5590    90.4396    89.9544    89.7707         cF
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 5.59142 5.58946 5.55903 90.43959 89.95443 89.77066
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\expinfo\exp_7295_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\plots_red\exp_7295_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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: m-3 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 11:38:00 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295
Maximum reflection width (in deg): 0.51
I/sigma threshold: 7.00

   UB - matrix:
       0.000776    0.003418   -0.002792   (  0.000001    0.000002    0.000001 )
      -0.003854   -0.000856   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002167    0.002784    0.002825   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5914(12)  5.5895(17)  5.5590(15)       
      90.44(2)    89.95(2)    89.77(2)    
      V = 173.73(8) 
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=392, end=441,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_392.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.rpb
PROFFITPEAK info: 2004 peaks in the peak location table
UB fit with 290 obs out of 305 (total:305,skipped:0) (95.08%)
   UB - matrix:
       0.000786    0.003406   -0.002800   (  0.000002    0.000003    0.000002 )
      -0.003857   -0.000864   -0.002145   (  0.000002    0.000002    0.000002 )
      -0.002158    0.002806    0.002809   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.592(3)  5.583(4)  5.567(3)       
      90.56(5)  90.03(4)  89.87(4)  
      V = 173.76(18) 
UB fit with 290 obs out of 305 (total:305,skipped:0) (95.08%)
   UB - matrix:
       0.000786    0.003406   -0.002800   (  0.000002    0.000003    0.000002 )
      -0.003857   -0.000864   -0.002145   (  0.000002    0.000002    0.000002 )
      -0.002158    0.002806    0.002809   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.592(3)  5.583(4)  5.567(3)       
      90.56(5)  90.03(4)  89.87(4)  
      V = 173.76(18) 
OTKP changes: 204 1 1 1 
OTKP changes: 204 1 1 1 
OTKP changes: 204 1 1 1 
OTKP changes: 204 1 1 1 
   No constraint
   UB - matrix:
       0.000786    0.003405   -0.002800   (  0.000002    0.000003    0.000002 )
      -0.003856   -0.000863   -0.002145   (  0.000002    0.000003    0.000002 )
      -0.002157    0.002806    0.002809   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000786    0.003405   -0.002800   (  0.000002    0.000003    0.000002 )
      -0.003856   -0.000863   -0.002145   (  0.000002    0.000003    0.000002 )
      -0.002157    0.002806    0.002809   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 292 obs out of 305 (total:305,skipped:0) (95.74%)
    unit cell:
       5.593(3)  5.583(4)  5.567(3)       
      90.56(5)  90.04(4)  89.86(5)  
      V = 173.82(18) 
    unit cell:
       5.5809(8)  5.5809(8)  5.5809(8)       
      90.0       90.0       90.0       
      V = 173.82(4) 
UB fit with 292 obs out of 305 (total:305,skipped:0) (95.74%)
   UB - matrix:
       0.000786    0.003405   -0.002800   (  0.000002    0.000003    0.000002 )
      -0.003856   -0.000863   -0.002145   (  0.000002    0.000003    0.000002 )
      -0.002157    0.002806    0.002809   (  0.000003    0.000004    0.000003 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.593(3)  5.583(4)  5.567(3)       
      90.56(5)  90.04(4)  89.86(5)  
      V = 173.82(18) 
OTKP changes: 206 1 1 1 
OTKP changes: 206 1 1 1 
OTKP changes: 206 1 1 1 
OTKP changes: 206 1 1 1 
OTKP changes: 206 1 1 1 
OTKP changes: 206 1 1 1 
305 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Run 1 Omega scan: (-60.000 - 50.250,441 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: 916 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 292 obs out of 305 (total:305,skipped:0) (95.74%)
    unit cell:
       5.593(3)  5.583(4)  5.567(3)       
      90.56(5)  90.04(4)  89.86(5)  
      V = 173.82(18) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 292 obs out of 305 (total:305,skipped:0) (95.74%)
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=441, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=392, end=441,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_392.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.rpb
23 of 189 peaks identified as outliers and rejected
166 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
166 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
166 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 1.69  |        17    |    0.043 ( 0.004)   |    0.043 ( 0.004)   |    1.112 ( 0.167)   |
  1.68- 1.61  |        17    |    0.042 ( 0.003)   |    0.041 ( 0.003)   |    0.800 ( 0.253)   |
  1.40- 1.25  |        17    |    0.042 ( 0.005)   |    0.042 ( 0.004)   |    0.855 ( 0.170)   |
  1.25- 1.14  |        17    |    0.043 ( 0.003)   |    0.041 ( 0.002)   |    0.739 ( 0.185)   |
  1.14- 1.07  |        17    |    0.043 ( 0.009)   |    0.043 ( 0.013)   |    0.661 ( 0.261)   |
  1.07- 0.94  |        17    |    0.042 ( 0.003)   |    0.041 ( 0.003)   |    0.705 ( 0.309)   |
  0.94- 0.93  |        17    |    0.042 ( 0.004)   |    0.039 ( 0.004)   |    0.597 ( 0.176)   |
  0.93- 0.88  |        17    |    0.043 ( 0.003)   |    0.042 ( 0.004)   |    0.775 ( 0.146)   |
  0.88- 0.84  |        17    |    0.043 ( 0.004)   |    0.041 ( 0.003)   |    0.751 ( 0.202)   |
  0.84- 0.81  |        13    |    0.045 ( 0.006)   |    0.041 ( 0.003)   |    0.772 ( 0.203)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 0.81  |       166    |    0.043 ( 0.005)   |    0.041 ( 0.005)   |    0.777 ( 0.251)   |

Optimal grid size for profile fitting: 7 x 7

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
   UB - matrix:
       0.000784    0.003407   -0.002801   (  0.000002    0.000002    0.000002 )
      -0.003854   -0.000864   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002158    0.002801    0.002809   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5953(14)  5.585(2)  5.565(2)       
      90.51(3)    90.04(2)  89.88(3)  
      V = 173.89(11) 
OTKP changes: 166 1 1 1 
OTKP changes: 166 1 1 1 
OTKP changes: 166 1 1 1 
OTKP changes: 166 1 1 1 
   No constraint
   UB - matrix:
       0.000784    0.003407   -0.002801   (  0.000002    0.000002    0.000002 )
      -0.003854   -0.000864   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002158    0.002801    0.002809   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000784    0.003407   -0.002801   (  0.000002    0.000002    0.000002 )
      -0.003854   -0.000864   -0.002147   (  0.000001    0.000001    0.000001 )
      -0.002158    0.002801    0.002809   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
    unit cell:
       5.5955(14)  5.585(2)  5.565(2)       
      90.52(3)    90.04(2)  89.88(3)  
      V = 173.89(11) 
    unit cell:
       5.5816(10)  5.5816(10)  5.5816(10)       
      90.0        90.0        90.0        
      V = 173.89(5) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 50.250,441 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: 916 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
    unit cell:
       5.5955(14)  5.585(2)  5.565(2)       
      90.52(3)    90.04(2)  89.88(3)  
      V = 173.89(11) 
    unit cell:
       5.5816(10)  5.5816(10)  5.5816(10)       
      90.0        90.0        90.0        
      V = 173.89(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 166 obs out of 166 (total:166,skipped:0) (100.00%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=392, end=441,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_392.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.rpb
21 of 186 peaks identified as outliers and rejected
165 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
165 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1.tabbin file
165 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 1.69  |        17    |    0.041 ( 0.008)   |    0.042 ( 0.006)   |    1.068 ( 0.258)   |
  1.68- 1.40  |        17    |    0.043 ( 0.005)   |    0.042 ( 0.004)   |    0.891 ( 0.264)   |
  1.28- 1.25  |        17    |    0.040 ( 0.003)   |    0.041 ( 0.003)   |    0.818 ( 0.115)   |
  1.25- 1.14  |        17    |    0.044 ( 0.005)   |    0.042 ( 0.003)   |    0.732 ( 0.191)   |
  1.14- 1.03  |        17    |    0.040 ( 0.007)   |    0.041 ( 0.013)   |    0.619 ( 0.320)   |
  0.99- 0.94  |        17    |    0.041 ( 0.004)   |    0.041 ( 0.003)   |    0.765 ( 0.331)   |
  0.94- 0.93  |        17    |    0.042 ( 0.004)   |    0.041 ( 0.004)   |    0.701 ( 0.183)   |
  0.93- 0.88  |        17    |    0.043 ( 0.004)   |    0.041 ( 0.004)   |    0.705 ( 0.141)   |
  0.88- 0.84  |        17    |    0.041 ( 0.007)   |    0.040 ( 0.006)   |    0.737 ( 0.245)   |
  0.84- 0.80  |        12    |    0.045 ( 0.006)   |    0.043 ( 0.005)   |    0.824 ( 0.202)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  3.24- 0.80  |       165    |    0.042 ( 0.006)   |    0.041 ( 0.006)   |    0.785 ( 0.265)   |

Optimal grid size for profile fitting: 7 x 7


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- 0.9  |        17    |    0.041 ( 0.008)   |    0.042 ( 0.006)   |    1.056 ( 0.274)   |
  0.9- 1.0  |        17    |    0.043 ( 0.005)   |    0.042 ( 0.004)   |    0.903 ( 0.255)   |
  1.1- 1.1  |        17    |    0.040 ( 0.002)   |    0.041 ( 0.003)   |    0.797 ( 0.120)   |
  1.2- 1.3  |        17    |    0.044 ( 0.005)   |    0.042 ( 0.003)   |    0.717 ( 0.225)   |
  1.3- 1.4  |        17    |    0.040 ( 0.007)   |    0.042 ( 0.013)   |    0.655 ( 0.311)   |
  1.5- 1.5  |        17    |    0.041 ( 0.003)   |    0.040 ( 0.003)   |    0.799 ( 0.284)   |
  1.5- 1.5  |        17    |    0.042 ( 0.003)   |    0.041 ( 0.004)   |    0.651 ( 0.232)   |
  1.5- 1.6  |        17    |    0.041 ( 0.006)   |    0.040 ( 0.006)   |    0.656 ( 0.190)   |
  1.6- 1.7  |        17    |    0.043 ( 0.005)   |    0.041 ( 0.004)   |    0.797 ( 0.186)   |
  1.7- 1.8  |        12    |    0.046 ( 0.005)   |    0.043 ( 0.005)   |    0.829 ( 0.200)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       165    |    0.042 ( 0.006)   |    0.041 ( 0.006)   |    0.785 ( 0.265)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.0350 b=0.96
 e2 dimension: a=-0.0115 b=1.02
 e3 dimension: a=-0.3020 b=1.40

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       374 lp-corr:         3
Maximum peak integral for reflections I/sig<=    100 - raw:     11467 lp-corr:       236
Maximum peak integral for reflections I/sig<=  10000 - raw:    393721 lp-corr:      1052
PROFFITPEAK - Finished at Thu Sep 19 11:38:06 2024
PROFFITMAIN - Started at Thu Sep 19 11:38:06 2024
OTKP changes: 165 1 1 1 
OTKP changes: 165 1 1 1 
OTKP changes: 165 1 1 1 
OTKP changes: 165 1 1 1 
   No constraint
   UB - matrix:
       0.000786    0.003407   -0.002804   (  0.000001    0.000002    0.000002 )
      -0.003854   -0.000864   -0.002145   (  0.000001    0.000001    0.000001 )
      -0.002157    0.002802    0.002807   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000786    0.003407   -0.002804   (  0.000001    0.000002    0.000002 )
      -0.003854   -0.000864   -0.002145   (  0.000001    0.000001    0.000001 )
      -0.002157    0.002802    0.002807   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
    unit cell:
       5.5949(15)  5.584(2)  5.5660(19)       
      90.47(3)    90.03(2)  89.90(3)    
      V = 173.89(10) 
    unit cell:
       5.5816(10)  5.5816(10)  5.5816(10)       
      90.0        90.0        90.0        
      V = 173.89(5) 

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

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Xcalibur\corrections\od_microED\HyPix_2005220618\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 50.250,441 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: 939 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
    unit cell:
       5.5949(15)  5.584(2)  5.5660(19)       
      90.47(3)    90.03(2)  89.90(3)    
      V = 173.89(10) 
    unit cell:
       5.5816(10)  5.5816(10)  5.5816(10)       
      90.0        90.0        90.0        
      V = 173.89(5) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 165 obs out of 165 (total:165,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:
       0.004486   -0.000008    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004495    0.000037   (  0.000001    0.000002    0.000002 )
      -0.000000    0.000000    0.004509   (  0.000001    0.000002    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004486   -0.000008    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004495    0.000037   (  0.000001    0.000002    0.000002 )
      -0.000000    0.000000    0.004509   (  0.000001    0.000002    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
    unit cell:
       5.5949(13)  5.584(2)  5.5660(19)       
      90.47(3)    90.03(2)  89.90(3)    
      V = 173.89(10) 
    unit cell:
       5.5816(10)  5.5816(10)  5.5816(10)       
      90.0        90.0        90.0        
      V = 173.89(5) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_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=441, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=441, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=392, end=441,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_backsig_1_392.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_back_1_392.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 16 reflections under beam stop or inside a detector rejection region
 28 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.004486   -0.000008    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004495    0.000037   (  0.000001    0.000002    0.000002 )
      -0.000000    0.000000    0.004509   (  0.000001    0.000002    0.000002 )
   M - matrix:
       0.000020   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.004486   -0.000008    0.000002   (  0.000001    0.000001    0.000001 )
      -0.000000    0.004495    0.000037   (  0.000001    0.000002    0.000002 )
      -0.000000    0.000000    0.004509   (  0.000001    0.000002    0.000002 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
UB fit with 165 obs out of 165 (total:165,skipped:0) (100.00%)
    unit cell:
       5.5949(13)  5.584(2)  5.5660(19)       
      90.47(3)    90.03(2)  89.90(3)    
      V = 173.89(10) 
    unit cell:
       5.5816(10)  5.5816(10)  5.5816(10)       
      90.0        90.0        90.0        
      V = 173.89(5) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"
Discarded reflections of currently worked up meta piece:
 16 reflections under beam stop or inside a detector rejection region
 28 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\tmp\exp_7295_1.rrpprof
811 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 11:38:09 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto
Laue class: 2/m3bar - Friedel mate is equivalent
Lattice type: P-lattice 
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 50.250,441 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
1 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-457.0000 max=371226.0000
PROFFIT INFO: signal sum lp corr: min=-1.1920 max=929.6239
PROFFIT INFO: background sum: min=74.0000 max=14622.0000
PROFFIT INFO: background sum sig2: min=85.0000 max=30579.0000
PROFFIT INFO: num of signal pixels: min=57 max=417
PROFFIT INFO: Inet: min=-1101.2706 max=929623.8750
PROFFIT INFO: sig(Inet): min=51.9729 max=3530.6768
PROFFIT INFO: Inet/sig(Inet): min=-2.76 max=590.10
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      317     521     599     605     608     608     627     665     699     759     808
Percent     39.2    64.5    74.1    74.9    75.2    75.2    77.6    82.3    86.5    93.9   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          811    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          811    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    929624-    137949            80        351932.56         159.06     100.00
    137740-     14660            80         68702.17          59.55     100.00
     14415-       483            80          4617.61           9.07      53.75
       475-       265            80           360.23           1.04       0.00
       263-       117            80           188.24           0.59       0.00
       116-        25            80            67.25           0.22       0.00
        24-       -86            80           -37.99          -0.12       0.00
       -87-      -212            80          -148.51          -0.52       0.00
      -213-      -377            80          -299.53          -0.95       0.00
      -382-     -1101            88          -566.22          -1.60       0.00
------------------------------------------------------------------------------------
    929624-     -1101           808         42055.37          22.39      25.12
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.58-      1.77            80        105762.04          53.60       23.75
      1.77-      1.35            80         63500.20          43.25       31.25
      1.35-      1.22            80         95138.41          40.39       35.00
      1.22-      1.09            80         54529.15          20.55       17.50
      1.09-      1.04            80          6223.03           7.35       25.00
      1.04-      0.97            80         11134.97           7.11       11.25
      0.97-      0.93            80         37795.26          25.46       55.00
      0.93-      0.87            80         25109.46          12.78       17.50
      0.87-      0.85            80           662.32           0.79        5.00
      0.85-      0.81            88         22640.33          13.54       29.55
------------------------------------------------------------------------------------
      5.58-      0.81           808         42055.37          22.39       25.12
 
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_7295\plots_red\exp_7295_auto_absscale.dat
Started at Thu Sep 19 11:38:09 2024
Sorting 808 observations
22 unique observations with >     7.00 F2/sig(F2)
808 observations in 1 runs
Run #  start #  end #  total #
    1       2     439     438
Total number of frames 438
Maximum number of 22 frame scales suggested for reliable scaling
Glued frame scales: 20 frame = 1 scale
808 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
200 observations >     7.00 F2/sig(F2)
200 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
Frame #13 of 22 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: 9.1 (Out of 200 removed 0 = 200, unique = 22)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m3bar
 
200 observations in 1 runs
Run #  start #  end #  total #
    1       0      21      22
Total number of frames 22
Frame #13 of 22 skipped from refinement
1 frames need to be skipped from refinement, because of missing redundant and/or observable data
22 unique data precomputed (should be 22)
22 unique data with 200 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 9.1 (Out of 200 removed 0 = 200, unique = 22)
22 unique data precomputed (should be 22)
22 unique data with 200 observations
RMS deviation of equivalent data = 0.40224
Rint = 0.26668
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25052,  wR=   0.44698
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25068,  wR=   0.40039,  Acormin=0.003,  Acormax=0.005, Acor_av=0.004
 F test:    Probability=0.000, F=     0.970
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25582,  wR=   0.39836,  Acormin=0.002,  Acormax=0.006, Acor_av=0.004
 F test:    Probability=0.000, F=     0.916

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:    0.27010
There are 21 active scales (one needs to be fixed)
Refinement control: frame scale #15 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 25 pars with 325 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.40224
Using Levenberg-Marquardt:    0.00010
New wR=   0.23591
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26668 with corrections    0.22294
Rint for all data:        0.27010 with corrections    0.22696
0 observations identified as outliers and rejected
Cycle 2
wR=   0.23591
Using Levenberg-Marquardt:    0.00001
New wR=   0.19984
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26668 with corrections    0.21470
Rint for all data:        0.27010 with corrections    0.21830
0 observations identified as outliers and rejected
Cycle 3
wR=   0.19984
Using Levenberg-Marquardt:    0.00000
New wR=   0.18793
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26668 with corrections    0.20724
Rint for all data:        0.27010 with corrections    0.21089
0 observations identified as outliers and rejected
Cycle 4
wR=   0.18793
Using Levenberg-Marquardt:    0.00000
New wR=   0.18495
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26668 with corrections    0.20660
Rint for all data:        0.27010 with corrections    0.21024
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18495
Using Levenberg-Marquardt:    0.00000
New wR=   0.18396
There are 1 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.26668 with corrections    0.20869
Rint for all data:        0.27010 with corrections    0.21231
0 observations identified as outliers and rejected
Final wR=   0.18396
Final frame scales: Min=  0.3914 Max=  2.6192
Final absorption correction factors: Amin=  0.3854 Amax=  1.6704
PROFFIT INFO: Inet (after scale3 abspack): min=-1751.6637 max=858252.0625
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=40.1944 max=4346.3960

******************************************************************************
*                 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_7295\exp_7295_auto.tmp
Laue: 12, Friedel: 1
Min/max for: run:1/1 frame:3/440
808 reflections read from tmp file
96 reflections are rejected (96 as outliers, 0 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0      8      0      6      2     12      2     13      2     32

Initial Chi^2=   1.09730
Cycle 1, Chi^2=   0.98392
Current error model SIG(F2)^2 =   1.09*(I_RAW + I_BACK)+(0.10662*<F2>)^2
Cycle 2, Chi^2=   0.99970
Current error model SIG(F2)^2 =   1.07*(I_RAW + I_BACK)+(0.10615*<F2>)^2
Cycle 3, Chi^2=   0.99996
Current error model SIG(F2)^2 =   1.06*(I_RAW + I_BACK)+(0.10639*<F2>)^2
Final Chi^2=   0.99996
Final error model SIG(F2)^2 =   1.06*(I_RAW + I_BACK)+(0.10639*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    858252-    145892            80        341280.91          12.12     100.00
    144909-     12876            80         76787.53          11.40     100.00
     12191-       463            80          3860.24           4.79      52.50
       453-       228            80           323.38           1.03       0.00
       227-       103            80           169.54           0.58       0.00
       103-        23            80            60.70           0.23       0.00
        23-       -75            80           -33.38          -0.12       0.00
       -76-      -187            80          -132.82          -0.47       0.00
      -187-      -351            80          -260.13          -0.87       0.00
      -352-     -1752            88          -607.21          -1.37       0.00
------------------------------------------------------------------------------------
    858252-     -1752           808         41721.59           2.69      25.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.58-      1.77            80        110365.30           1.92       23.75
      1.77-      1.35            80         68888.90           3.32       31.25
      1.35-      1.22            80         83414.57           4.35       35.00
      1.22-      1.09            80         52029.47           1.53       17.50
      1.09-      1.04            80         10122.05           4.31       25.00
      1.04-      0.97            80         10037.65           1.07       10.00
      0.97-      0.93            80         36222.43           4.92       55.00
      0.93-      0.87            80         21150.29           1.48       17.50
      0.87-      0.85            80          1265.89           0.69        5.00
      0.85-      0.81            88         25355.92           3.26       29.55
------------------------------------------------------------------------------------
      5.58-      0.81           808         41721.59           2.69       25.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      5.58-      1.77            80        110365.30           1.92       23.75
      5.58-      1.35           160         89627.10           2.62       27.50
      5.58-      1.22           240         87556.25           3.19       30.00
      5.58-      1.09           320         78674.56           2.78       26.88
      5.58-      1.04           400         64964.05           3.09       26.50
      5.58-      0.97           480         55809.65           2.75       23.75
      5.58-      0.93           560         53011.48           3.06       28.21
      5.58-      0.87           640         49028.83           2.86       26.88
      5.58-      0.85           720         43721.84           2.62       24.44
      5.58-      0.81           808         41721.59           2.69       25.00
------------------------------------------------------------------------------------
      5.58-      0.81           808         41721.59           2.69       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:858252.062,used system gain:1.0)!

Without outlier rejection...
Rint      0.212; Rsigma      0.106:  data 808  -> merged 79
With outlier rejection (microED)...
Rint      0.134; Rsigma      0.114:  data 771  -> merged 79
Rejected total: 37, method 'ADD' 37, method 'SUB' 0

Completeness
direct cell (a, b, c) = (5.582, 5.582, 5.582), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805639, 5.581630


completeness table (Laue group: Pm-3, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.59 -    2.28        7        7     6.71   100.00       47
   1.97 -    1.61        7        7     7.43   100.00       52
   1.55 -    1.35        7        7    10.00   100.00       70
   1.35 -    1.22        7        7     9.86   100.00       69
   1.22 -    1.09        7        7    11.29   100.00       79
   1.09 -    1.04        7        7     9.14   100.00       64
   1.04 -    0.97        7        7    11.86   100.00       83
   0.96 -    0.93        7        7    10.14   100.00       71
   0.92 -    0.88        7        7     9.71   100.00       68
   0.87 -    0.81       16       16    10.50   100.00      168
 ---------------------------------------------------------------
   5.59 -    0.81       79       79     9.76   100.00      771
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:38:09 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: 

   5.594888   5.584190   5.566047  90.4693  90.0294  89.9027 

     771 Reflections read from file exp_7295_auto.hkl

     281 Reflections used for space-group determination (up to diffraction limit of 1.12A); mean (I/sigma) =   41.62


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


N (total) =           0    139    141    134    133    207    185    197    281


N (int>3sigma) =      0      0      0      0     25      0     48     57     74


Mean intensity =    0.0   -0.1   -0.1   -0.0   20.5   -0.0   74.8   80.2   87.2


Mean int/sigma =    0.0   -0.1   -0.1   -0.0   20.0   -0.1   34.1   43.3   41.6

Lattice type: F chosen          Volume:       173.89

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.926    3.945    3.947   90.30  119.68  119.77 

Niggli form:     a.a =    15.414      b.b =    15.563      c.c =    15.579
                 b.c =    -0.080      a.c =    -7.672      a.b =    -7.691 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.237         CUBIC F-lattice R(int) = 0.260 [    64] Vol =    173.9
Cell:    5.595   5.584   5.566   90.47   89.97   90.10    Volume:       173.89
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.237  RHOMBOHEDRAL R-lattice R(int) = 0.214 [    55] Vol =    130.4
Cell:    3.949   3.945   9.701   90.09   90.09  120.35    Volume:       130.42
Matrix: 0.5000 -0.5000  0.0000 -0.5000  0.0000 -0.5000  1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.237  RHOMBOHEDRAL R-lattice R(int) = 0.197 [    13] Vol =    130.4 Trigonal
Cell:    3.949   3.945   9.701   90.09   90.09  120.35    Volume:       130.42
Matrix: 0.5000 -0.5000  0.0000 -0.5000  0.0000 -0.5000  1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 7]  err=   0.224    TETRAGONAL I-lattice R(int) = 0.221 [    53] Vol =     86.9
Cell:    3.956   3.949   5.566   89.69   89.65   90.11    Volume:        86.95
Matrix:-0.5000 -0.5000  0.0000  0.5000 -0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 6]  err=   0.145    TETRAGONAL I-lattice R(int) = 0.221 [    53] Vol =     86.9
Cell:    3.949   3.956   5.566   90.35   90.31   90.11    Volume:        86.95
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.227  ORTHORHOMBIC I-lattice R(int) = 0.167 [    48] Vol =     86.9
Cell:    3.949   3.956   5.566   89.65   89.69   90.11    Volume:        86.95
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.041  ORTHORHOMBIC I-lattice R(int) = 0.121 [    51] Vol =     86.9
Cell:    3.926   5.595   3.958   89.91   89.81   89.95    Volume:        86.95
Matrix: 0.0000  0.5000  0.5000  1.0000  0.0000  0.0000  0.0000  0.5000 -0.5000
------------------------------------------------------------------------------
Option: [17]  err=   0.152    MONOCLINIC I-lattice R(int) = 0.148 [    87] Vol =     86.9
Cell:    3.956   3.949   5.566   90.31   90.35   90.11    Volume:        86.95
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.050    MONOCLINIC I-lattice R(int) = 0.078 [    83] Vol =     86.9
Cell:    3.926   3.958   5.595   90.09   90.05   89.81    Volume:        86.95
Matrix: 0.0000  0.5000  0.5000  0.0000  0.5000 -0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [25]  err=   0.028    MONOCLINIC I-lattice R(int) = 0.111 [    88] Vol =     86.9
Cell:    3.926   5.595   3.958   89.91   90.19   90.05    Volume:        86.95
Matrix: 0.0000  0.5000  0.5000 -1.0000  0.0000  0.0000  0.0000 -0.5000  0.5000
------------------------------------------------------------------------------
Option: [27]  err=   0.038    MONOCLINIC I-lattice R(int) = 0.112 [    88] Vol =     86.9
Cell:    3.958   3.926   5.595   89.95   90.09   90.19    Volume:        86.95
Matrix: 0.0000  0.5000 -0.5000  0.0000 -0.5000 -0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.195    MONOCLINIC C-lattice R(int) = 0.201 [    47] Vol =     86.9
Cell:    6.816   3.945   3.947   90.30  124.99   89.61    Volume:        86.95
Matrix: 0.5000 -1.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  0.0000  0.5000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.064 [    36] Vol =     43.5
Cell:    3.926   3.945   3.947   90.30  119.68  119.77    Volume:        43.47
Matrix: 0.0000 -0.5000 -0.5000  0.5000  0.0000  0.5000 -0.5000  0.0000  0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    139    141    134    133    207    192    196    281


N (int>3sigma) =      0      0      0      0     25      0     50     56     74


Mean intensity =    0.0   -0.1   -0.1   -0.0   20.5   -0.0   85.9   84.6   87.2


Mean int/sigma =    0.0   -0.1   -0.1   -0.0   20.0   -0.1   42.8   43.9   41.6


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 0.591 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4    18    25
 N I>3s    4     4    18    25
 <I>   424.0 424.0 476.6 109.3
 <I/s> 223.0 223.0 184.8 107.0


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.255       62
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.256       59
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.260       64
           F432 1 1   209     A     Y     Y     N     N        4       2    0.260       65
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.256       60
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.260       65
 00l, 0k0, h00, with too little data to consider diffraction symbol

 F-43m		 -43m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x, z                           (14) -y,-x, z 
 (15)  y,-x,-z                           (16) -y, x,-z 
 (17)  x, z, y                           (18) -x, z,-y 
 (19) -x,-z, y                           (20)  x,-z,-y 
 (21)  z, y, x                           (22)  z,-y,-x 
 (23) -z, y,-x                           (24) -z,-y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295_auto in F-43m 
REM F-43m (#216 in standard setting)
CELL 0.02510   5.594888   5.584190   5.566047  90.4693  89.9706  90.0973
ZERR    3.00   0.001333   0.002356   0.001876   0.0306   0.0230   0.0257
LATT -4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x, z 
SYMM -y,-x, z 
SYMM  y,-x,-z 
SYMM -y, x,-z 
SYMM  x, z, y 
SYMM -x, z,-y 
SYMM -x,-z, y 
SYMM  x,-z,-y 
SYMM  z, y, x 
SYMM  z,-y,-x 
SYMM -z, y,-x 
SYMM -z,-y, x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5816 5.5816 5.5816 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 808,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 383
Resolution range: ( 5.595 - 0.804)
number of symmetry operations: 96
number of primitive operations: 24
space group: 216 F-43m
lattice type: F, laue group: m-3m
point group name: PG-43m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  Z

symmetry 14  -Y,  -X,  Z

symmetry 15  Y,  -X,  -Z

symmetry 16  -Y,  X,  -Z

symmetry 17  X,  Z,  Y

symmetry 18  -X,  Z,  -Y

symmetry 19  -X,  -Z,  Y

symmetry 20  X,  -Z,  -Y

symmetry 21  Z,  Y,  X

symmetry 22  Z,  -Y,  -X

symmetry 23  -Z,  Y,  -X

symmetry 24  -Z,  -Y,  X

symmetry 25  X,  Y+1/2,  Z+1/2

symmetry 26  -X,  -Y+1/2,  Z+1/2

symmetry 27  -X,  Y+1/2,  -Z+1/2

symmetry 28  X,  -Y+1/2,  -Z+1/2

symmetry 29  Z,  X+1/2,  Y+1/2

symmetry 30  Z,  -X+1/2,  -Y+1/2

symmetry 31  -Z,  -X+1/2,  Y+1/2

symmetry 32  -Z,  X+1/2,  -Y+1/2

symmetry 33  Y,  Z+1/2,  X+1/2

symmetry 34  -Y,  Z+1/2,  -X+1/2

symmetry 35  Y,  -Z+1/2,  -X+1/2

symmetry 36  -Y,  -Z+1/2,  X+1/2

symmetry 37  Y,  X+1/2,  Z+1/2

symmetry 38  -Y,  -X+1/2,  Z+1/2

symmetry 39  Y,  -X+1/2,  -Z+1/2

symmetry 40  -Y,  X+1/2,  -Z+1/2

symmetry 41  X,  Z+1/2,  Y+1/2

symmetry 42  -X,  Z+1/2,  -Y+1/2

symmetry 43  -X,  -Z+1/2,  Y+1/2

symmetry 44  X,  -Z+1/2,  -Y+1/2

symmetry 45  Z,  Y+1/2,  X+1/2

symmetry 46  Z,  -Y+1/2,  -X+1/2

symmetry 47  -Z,  Y+1/2,  -X+1/2

symmetry 48  -Z,  -Y+1/2,  X+1/2

symmetry 49  X+1/2,  Y,  Z+1/2

symmetry 50  -X+1/2,  -Y,  Z+1/2

symmetry 51  -X+1/2,  Y,  -Z+1/2

symmetry 52  X+1/2,  -Y,  -Z+1/2

symmetry 53  Z+1/2,  X,  Y+1/2

symmetry 54  Z+1/2,  -X,  -Y+1/2

symmetry 55  -Z+1/2,  -X,  Y+1/2

symmetry 56  -Z+1/2,  X,  -Y+1/2

symmetry 57  Y+1/2,  Z,  X+1/2

symmetry 58  -Y+1/2,  Z,  -X+1/2

symmetry 59  Y+1/2,  -Z,  -X+1/2

symmetry 60  -Y+1/2,  -Z,  X+1/2

symmetry 61  Y+1/2,  X,  Z+1/2

symmetry 62  -Y+1/2,  -X,  Z+1/2

symmetry 63  Y+1/2,  -X,  -Z+1/2

symmetry 64  -Y+1/2,  X,  -Z+1/2

symmetry 65  X+1/2,  Z,  Y+1/2

symmetry 66  -X+1/2,  Z,  -Y+1/2

symmetry 67  -X+1/2,  -Z,  Y+1/2

symmetry 68  X+1/2,  -Z,  -Y+1/2

symmetry 69  Z+1/2,  Y,  X+1/2

symmetry 70  Z+1/2,  -Y,  -X+1/2

symmetry 71  -Z+1/2,  Y,  -X+1/2

symmetry 72  -Z+1/2,  -Y,  X+1/2

symmetry 73  X+1/2,  Y+1/2,  Z

symmetry 74  -X+1/2,  -Y+1/2,  Z

symmetry 75  -X+1/2,  Y+1/2,  -Z

symmetry 76  X+1/2,  -Y+1/2,  -Z

symmetry 77  Z+1/2,  X+1/2,  Y

symmetry 78  Z+1/2,  -X+1/2,  -Y

symmetry 79  -Z+1/2,  -X+1/2,  Y

symmetry 80  -Z+1/2,  X+1/2,  -Y

symmetry 81  Y+1/2,  Z+1/2,  X

symmetry 82  -Y+1/2,  Z+1/2,  -X

symmetry 83  Y+1/2,  -Z+1/2,  -X

symmetry 84  -Y+1/2,  -Z+1/2,  X

symmetry 85  Y+1/2,  X+1/2,  Z

symmetry 86  -Y+1/2,  -X+1/2,  Z

symmetry 87  Y+1/2,  -X+1/2,  -Z

symmetry 88  -Y+1/2,  X+1/2,  -Z

symmetry 89  X+1/2,  Z+1/2,  Y

symmetry 90  -X+1/2,  Z+1/2,  -Y

symmetry 91  -X+1/2,  -Z+1/2,  Y

symmetry 92  X+1/2,  -Z+1/2,  -Y

symmetry 93  Z+1/2,  Y+1/2,  X

symmetry 94  Z+1/2,  -Y+1/2,  -X

symmetry 95  -Z+1/2,  Y+1/2,  -X

symmetry 96  -Z+1/2,  -Y+1/2,  X

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_7295\exp_7295_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: Pm-3	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    668082-    88193      127      113        16       7.1      256281.69       9.19    0.129    0.052    0.144
     88193-      231       82       62         7       8.9       11430.97       6.66    0.122    0.041    0.136
       231-      103       52       52         7       7.4         137.97       0.35    0.960    0.397    1.964
       103-       41       63       62         7       8.9          58.88       0.17    0.991    0.344    3.865
        41-        9       89       88         7      12.6          11.99       0.02    1.001    0.293   24.728
         9-       -5       75       74         6      12.3         -13.39      -0.06    0.992    0.292    0.000
        -5-      -28       86       86         7      12.3         -18.25      -0.06    0.996    0.293    0.000
       -28-      -69       80       80         7      11.4         -47.19      -0.12    0.977    0.294    0.000
       -69-     -135       71       71         7      10.1        -109.68      -0.31    0.936    0.300    0.000
      -135-     -685       69       69         7       9.9        -258.58      -0.46    0.945    0.310    0.000
-----------------------------------------------------------------------------------------------------------------
    668082-     -685      794      757        78       9.7       39165.74       1.86    0.133    0.053    0.147
 

Statistics vs resolution - point group symmetry: Pm-3	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.58- 1.97       48       47        7                6.7       82198.70      1.69     0.172    0.090    0.190    0.976
  1.97- 1.55       59       52        7                7.4      163181.48      3.72     0.098    0.039    0.103    0.994
  1.55- 1.35       62       62        7                8.9       13946.38      0.71     0.386    0.218    0.440    0.879
  1.35- 1.22       80       77        7               11.0       79079.69      2.93     0.056    0.021    0.055    0.999
  1.22- 1.09       80       79        7               11.3       52674.19      1.52     0.180    0.052    0.189    0.986
  1.09- 1.04       66       58        7                8.3        2450.15      1.65     0.170    0.066    0.200    0.999
  1.04- 0.96       91       89        7               12.7        7016.37      0.70     0.148    0.057    0.148    0.993
  0.96- 0.92       76       71        7               10.1       39182.41      4.84     0.177    0.056    0.211    0.982
  0.92- 0.87       68       68        7                9.7       23020.67      1.43     0.099    0.043    0.105    0.994
  0.87- 0.81      164      154       15               10.3        6952.57      0.97     0.248    0.086    0.240    0.993
--------------------------------------------------------------------------------------------------------------------------
  5.58- 0.81      794      757       78                9.7       39165.74      1.86     0.133    0.053    0.147    0.985
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: Pm-3	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  5.58- 1.97       47        7        7   100.0        6.7       82198.70      3.67     0.172    0.090    0.190    0.976
  1.97- 1.55       52        7        7   100.0        7.4      163181.48      9.83     0.098    0.039    0.103    0.994
  1.55- 1.35       62        7        7   100.0        8.9       13946.38      1.51     0.386    0.218    0.440    0.879
  1.35- 1.22       77        7        7   100.0       11.0       79079.69      8.50     0.056    0.021    0.055    0.999
  1.22- 1.09       79        7        7   100.0       11.3       52674.19      5.42     0.180    0.052    0.189    0.986
  1.09- 1.04       58        7        7   100.0        8.3        2450.15      4.31     0.170    0.066    0.200    0.999
  1.04- 0.96       89        7        7   100.0       12.7        7016.37      1.72     0.148    0.057    0.148    0.993
  0.96- 0.92       71        7        7   100.0       10.1       39182.41     16.72     0.177    0.056    0.211    0.982
  0.92- 0.87       68        7        7   100.0        9.7       23020.67      3.24     0.099    0.043    0.105    0.994
  0.87- 0.81      154       16       15    93.8       10.3        6952.57      2.86     0.248    0.086    0.240    0.993
--------------------------------------------------------------------------------------------------------------------------
  5.58- 0.81      757       79       78    98.7        9.7       39165.74      5.43     0.133    0.053    0.147    0.985
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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:
       0.000787    0.003407   -0.002805   (  0.000001    0.000001    0.000001 )
      -0.003856   -0.000864   -0.002144   (  0.000001    0.000002    0.000002 )
      -0.002158    0.002802    0.002808   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.000787    0.003407   -0.002805   (  0.000001    0.000001    0.000001 )
      -0.003856   -0.000864   -0.002144   (  0.000001    0.000002    0.000002 )
      -0.002158    0.002802    0.002808   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000020    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000020    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000020   (  0.000000    0.000000    0.000000 )
    unit cell:
       5.5931(7)  5.584(2)   5.5650(18)       
      90.47(3)   90.000(18) 89.91(2)    
      V = 173.80(9) 
    unit cell:
       5.5807(9)  5.5807(9)  5.5807(9)       
      90.0       90.0       90.0       
      V = 173.80(5) 
Laue class changed...
Point group changed...
Laue class: 4/m3bar2/m - Friedel mate is different
Point group: -43m
Lattice type: F-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 3.00
***************************************************************************************

Run 1 Omega scan: (-60.000 - 50.250,441 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
PROFFIT INFO: signal sum: min=-457.0000 max=371226.0000
PROFFIT INFO: signal sum lp corr: min=-1.1920 max=929.6239
PROFFIT INFO: background sum: min=74.0000 max=14622.0000
PROFFIT INFO: background sum sig2: min=85.0000 max=30579.0000
PROFFIT INFO: num of signal pixels: min=57 max=417
PROFFIT INFO: Inet: min=3714.6204 max=929623.8750
PROFFIT INFO: sig(Inet): min=153.0531 max=3530.6768
PROFFIT INFO: Inet/sig(Inet): min=8.85 max=590.10
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      317     521     599     605     608     608     646     722     790     910    1008
Percent     31.4    51.7    59.4    60.0    60.3    60.3    64.1    71.6    78.4    90.3   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10          811    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          811    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    929624-    486441            20        634352.15         232.32     100.00
    473428-    269415            20        408271.97         181.31     100.00
    261241-    174741            20        213099.59         131.77     100.00
    174216-    137949            20        152006.54          90.85     100.00
    137740-    107256            20        123385.49          80.03     100.00
    106828-     64900            20         84836.47          83.71     100.00
     55190-     37134            20         46072.69          48.00     100.00
     35313-     14660            20         20514.05          26.46     100.00
     14415-      8425            20         10675.34          18.62     100.00
      8383-      3715            20          6448.95          14.21     100.00
------------------------------------------------------------------------------------
    929624-      3715           200        169966.32          90.73     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            20        435518.54         224.52      100.00
      1.68-      1.40            20        219608.60         149.64      100.00
      1.40-      1.25            20        122781.12          80.24      100.00
      1.25-      1.14            20        406652.34         149.28      100.00
      1.14-      1.07            20        112934.21          53.03      100.00
      1.07-      0.94            20         52039.05          39.66      100.00
      0.94-      0.94            20          9483.03          17.56      100.00
      0.93-      0.88            20        155503.87          89.70      100.00
      0.88-      0.85            20         87569.65          47.49      100.00
      0.85-      0.81            20         97572.82          56.18      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           200        169966.32          90.73      100.00
 
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_7295\plots_red\exp_7295_auto_absscale.dat
Started at Thu Sep 19 11:38:10 2024
Sorting 200 observations
19 unique observations with >     7.00 F2/sig(F2)
200 observations in 1 runs
Run #  start #  end #  total #
    1       6     439     434
Total number of frames 434
Maximum number of 19 frame scales suggested for reliable scaling
Glued frame scales: 23 frame = 1 scale
200 observations in 1 runs
Run #  start #  end #  total #
    1       0      19      20
Total number of frames 20
200 observations >     7.00 F2/sig(F2)
200 observations in 1 runs
Run #  start #  end #  total #
    1       0      19      20
Total number of frames 20
Removing 'redundancy=1' reflections
Average redundancy: 10.5 (Out of 200 removed 0 = 200, unique = 19)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:0; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 4/m3bar2/m
 
200 observations in 1 runs
Run #  start #  end #  total #
    1       0      19      20
Total number of frames 20
19 unique data precomputed (should be 19)
19 unique data with 200 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 10.5 (Out of 200 removed 0 = 200, unique = 19)
19 unique data precomputed (should be 19)
19 unique data with 200 observations
RMS deviation of equivalent data = 0.40237
Rint = 0.26667
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.25051,  wR=   0.44708
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.25040,  wR=   0.40069,  Acormin=0.003,  Acormax=0.005, Acor_av=0.004
 F test:    Probability=0.000, F=     0.973
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.25473,  wR=   0.39877,  Acormin=0.002,  Acormax=0.006, Acor_av=0.004
 F test:    Probability=0.000, F=     0.924

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:    0.26667
There are 20 active scales (one needs to be fixed)
Refinement control: frame scale #13 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 24 pars with 300 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.40237
Using Levenberg-Marquardt:    0.00010
New wR=   0.25748
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26667 with corrections    0.22648
Rint for all data:        0.26667 with corrections    0.22648
0 observations identified as outliers and rejected
Cycle 2
wR=   0.25748
Using Levenberg-Marquardt:    0.00001
New wR=   0.23575
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26667 with corrections    0.22006
Rint for all data:        0.26667 with corrections    0.22006
0 observations identified as outliers and rejected
Cycle 3
wR=   0.23575
Using Levenberg-Marquardt:    0.00000
New wR=   0.22779
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.26667 with corrections    0.21453
Rint for all data:        0.26667 with corrections    0.21453
1 observations identified as outliers and rejected
Cycle 4
wR=   0.20697
Using Levenberg-Marquardt:    0.00000
New wR=   0.18967
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27024 with corrections    0.21189
Rint for all data:        0.26667 with corrections    0.23354
0 observations identified as outliers and rejected
Cycle 5
wR=   0.18967
Using Levenberg-Marquardt:    0.00000
New wR=   0.18821
There are no clusters with unrefined scales! Interpolation skipped!
Rint for refined data:    0.27024 with corrections    0.21347
Rint for all data:        0.26667 with corrections    0.23544
0 observations identified as outliers and rejected
Final wR=   0.18821
Final frame scales: Min=  0.3491 Max=  2.2237
Final absorption correction factors: Amin=  0.2723 Amax=  1.7131
PROFFIT INFO: Inet (after scale3 abspack): min=2230.6912 max=1008549.6875
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=94.5856 max=3786.8855

******************************************************************************
*                 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_7295\exp_7295_auto.tmp
Laue: 13, Friedel: 0
Min/max for: run:1/1 frame:7/440
200 reflections read from tmp file
103 reflections are rejected (100 as outliers, 3 as groups of 1 refl)

Redundancy:             1      2      3      4      5      6      7      8      9     10+
Number of groups:       0     10      5      6      0      1      1      0      0      2

Initial Chi^2=   1.65342
Cycle 1, Chi^2=   0.75423
Current error model SIG(F2)^2 =  15.57*(I_RAW + I_BACK)+(0.04114*<F2>)^2
Cycle 2, Chi^2=   1.02088
Current error model SIG(F2)^2 =  15.61*(I_RAW + I_BACK)+(0.02189*<F2>)^2
Cycle 3, Chi^2=   1.01045
Current error model SIG(F2)^2 =  16.92*(I_RAW + I_BACK)+(0.01875*<F2>)^2
Cycle 4, Chi^2=   1.00539
Current error model SIG(F2)^2 =  17.53*(I_RAW + I_BACK)+(0.01733*<F2>)^2
Cycle 5, Chi^2=   1.00269
Current error model SIG(F2)^2 =  17.82*(I_RAW + I_BACK)+(0.01665*<F2>)^2
Cycle 6, Chi^2=   1.00132
Current error model SIG(F2)^2 =  17.96*(I_RAW + I_BACK)+(0.01633*<F2>)^2
Cycle 7, Chi^2=   1.00064
Current error model SIG(F2)^2 =  18.03*(I_RAW + I_BACK)+(0.01617*<F2>)^2
Cycle 8, Chi^2=   1.00031
Current error model SIG(F2)^2 =  18.07*(I_RAW + I_BACK)+(0.01609*<F2>)^2
Cycle 9, Chi^2=   1.00015
Current error model SIG(F2)^2 =  18.08*(I_RAW + I_BACK)+(0.01605*<F2>)^2
Final Chi^2=   1.00015
Final error model SIG(F2)^2 =  18.08*(I_RAW + I_BACK)+(0.01605*<F2>)^2
Not enough unique data to fit reliable error model
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
   1008550-    378347            20        521156.33         248.21     100.00
    371433-    300262            20        340233.22         154.67     100.00
    297199-    161771            20        208793.22         145.15     100.00
    161262-    133467            20        144276.41          94.56     100.00
    132765-    103111            20        119128.70          83.14     100.00
     98281-     81647            20         89215.23          69.62     100.00
     79659-     31299            20         52228.10          47.97     100.00
     30312-     11361            20         20139.71          31.09     100.00
     10774-      6047            20          7761.87          18.64     100.00
      6015-      2231            20          4754.44          14.24     100.00
------------------------------------------------------------------------------------
   1008550-      2231           200        150768.72          90.73     100.00
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            20        389530.21         224.52      100.00
      1.68-      1.40            20        231364.20         149.64      100.00
      1.40-      1.25            20        124217.47          80.24      100.00
      1.25-      1.14            20        318736.87         149.28      100.00
      1.14-      1.07            20         99240.58          53.03      100.00
      1.07-      0.94            20         46162.14          39.66      100.00
      0.94-      0.94            20          6640.52          17.56      100.00
      0.93-      0.88            20        130173.38          89.70      100.00
      0.88-      0.85            20         67428.15          47.49      100.00
      0.85-      0.81            20         94193.71          56.18      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           200        150768.72          90.73      100.00
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      3.22-      1.68            20        389530.21         224.52      100.00
      3.22-      1.40            40        310447.20         187.08      100.00
      3.22-      1.25            60        248370.62         151.46      100.00
      3.22-      1.14            80        265962.19         150.92      100.00
      3.22-      1.07           100        232617.86         131.34      100.00
      3.22-      0.94           120        201541.91         116.06      100.00
      3.22-      0.94           140        173698.86         101.99      100.00
      3.22-      0.88           160        168258.17         100.45      100.00
      3.22-      0.85           180        157054.84          94.57      100.00
      3.22-      0.81           200        150768.72          90.73      100.00
------------------------------------------------------------------------------------
      3.22-      0.81           200        150768.72          90.73      100.00
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=0.991522 (maximum obs:1008549.688,used system gain:1.0)!

Without outlier rejection...
Rint      0.228; Rsigma      0.009:  data 200  -> merged 31
With outlier rejection (microED)...
Rint      0.098; Rsigma      0.010:  data 80  -> merged 31
Rejected total: 120, method 'ADD' 111, method 'SUB' 9

Completeness
direct cell (a, b, c) = (5.581, 5.581, 5.581), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805502, 3.222008


completeness table (Point group: F4bar3m)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        3        3     2.00   100.00        6
   2.79 -    1.68        3        3     2.00   100.00        6
   1.68 -    1.61        3        3     2.00   100.00        6
   1.40 -    1.28        3        3     2.00   100.00        6
   1.25 -    1.14        3        3     2.00   100.00        6
   1.07 -    1.07        3        3     2.33   100.00        7
   1.07 -    0.94        3        3     4.00   100.00       12
   0.94 -    0.93        3        3     5.00   100.00       15
   0.93 -    0.85        3        3     2.33   100.00        7
   0.85 -    0.81        5        5     2.20   100.00       11
 ---------------------------------------------------------------
   5.59 -    0.81       32       32     2.56   100.00       82

Completeness
direct cell (a, b, c) = (5.581, 5.581, 5.581), (alpha, beta, gamma) = (90.000, 90.000, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.805502, 3.222008


completeness table (Laue group: Fm-3m, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
   5.59 -    3.22        2        2     3.00   100.00        6
   2.79 -    1.97        2        2     2.00   100.00        4
   1.68 -    1.61        2        2     4.00   100.00        8
   1.40 -    1.28        2        2     3.00   100.00        6
   1.25 -    1.14        2        2     3.00   100.00        6
   1.07 -    1.07        2        2     4.50   100.00        9
   0.99 -    0.94        2        2    10.50   100.00       21
   0.93 -    0.93        2        2     3.00   100.00        6
   0.88 -    0.85        2        2     4.00   100.00        8
   0.84 -    0.81        2        2     4.00   100.00        8
 ---------------------------------------------------------------
   5.59 -    0.81       20       20     4.10   100.00       82
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 11:38:09 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: 

   5.594888   5.584190   5.566047  90.4693  90.0294  89.9027 

     771 Reflections read from file exp_7295_auto.hkl

     281 Reflections used for space-group determination (up to diffraction limit of 1.12A); mean (I/sigma) =   41.62


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


N (total) =           0    139    141    134    133    207    185    197    281


N (int>3sigma) =      0      0      0      0     25      0     48     57     74


Mean intensity =    0.0   -0.1   -0.1   -0.0   20.5   -0.0   74.8   80.2   87.2


Mean int/sigma =    0.0   -0.1   -0.1   -0.0   20.0   -0.1   34.1   43.3   41.6

Lattice type: F chosen          Volume:       173.89

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

DETERMINATION OF REDUCED (NIGGLI) CELL

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

Unitcell:       3.926    3.945    3.947   90.30  119.68  119.77 

Niggli form:     a.a =    15.414      b.b =    15.563      c.c =    15.579
                 b.c =    -0.080      a.c =    -7.672      a.b =    -7.691 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [ 1]  err=   0.237         CUBIC F-lattice R(int) = 0.260 [    64] Vol =    173.9
Cell:    5.595   5.584   5.566   90.47   89.97   90.10    Volume:       173.89
Matrix: 1.0000  0.0000  0.0000  0.0000 -1.0000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.237  RHOMBOHEDRAL R-lattice R(int) = 0.214 [    55] Vol =    130.4
Cell:    3.949   3.945   9.701   90.09   90.09  120.35    Volume:       130.42
Matrix: 0.5000 -0.5000  0.0000 -0.5000  0.0000 -0.5000  1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 9]  err=   0.237  RHOMBOHEDRAL R-lattice R(int) = 0.197 [    13] Vol =    130.4 Trigonal
Cell:    3.949   3.945   9.701   90.09   90.09  120.35    Volume:       130.42
Matrix: 0.5000 -0.5000  0.0000 -0.5000  0.0000 -0.5000  1.0000  1.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 7]  err=   0.224    TETRAGONAL I-lattice R(int) = 0.221 [    53] Vol =     86.9
Cell:    3.956   3.949   5.566   89.69   89.65   90.11    Volume:        86.95
Matrix:-0.5000 -0.5000  0.0000  0.5000 -0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [ 6]  err=   0.145    TETRAGONAL I-lattice R(int) = 0.221 [    53] Vol =     86.9
Cell:    3.949   3.956   5.566   90.35   90.31   90.11    Volume:        86.95
Matrix: 0.5000 -0.5000  0.0000 -0.5000 -0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [ 8]  err=   0.227  ORTHORHOMBIC I-lattice R(int) = 0.167 [    48] Vol =     86.9
Cell:    3.949   3.956   5.566   89.65   89.69   90.11    Volume:        86.95
Matrix:-0.5000  0.5000  0.0000  0.5000  0.5000  0.0000  0.0000  0.0000 -1.0000
------------------------------------------------------------------------------
Option: [19]  err=   0.041  ORTHORHOMBIC I-lattice R(int) = 0.121 [    51] Vol =     86.9
Cell:    3.926   5.595   3.958   89.91   89.81   89.95    Volume:        86.95
Matrix: 0.0000  0.5000  0.5000  1.0000  0.0000  0.0000  0.0000  0.5000 -0.5000
------------------------------------------------------------------------------
Option: [17]  err=   0.152    MONOCLINIC I-lattice R(int) = 0.148 [    87] Vol =     86.9
Cell:    3.956   3.949   5.566   90.31   90.35   90.11    Volume:        86.95
Matrix: 0.5000  0.5000  0.0000 -0.5000  0.5000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [20]  err=   0.050    MONOCLINIC I-lattice R(int) = 0.078 [    83] Vol =     86.9
Cell:    3.926   3.958   5.595   90.09   90.05   89.81    Volume:        86.95
Matrix: 0.0000  0.5000  0.5000  0.0000  0.5000 -0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [25]  err=   0.028    MONOCLINIC I-lattice R(int) = 0.111 [    88] Vol =     86.9
Cell:    3.926   5.595   3.958   89.91   90.19   90.05    Volume:        86.95
Matrix: 0.0000  0.5000  0.5000 -1.0000  0.0000  0.0000  0.0000 -0.5000  0.5000
------------------------------------------------------------------------------
Option: [27]  err=   0.038    MONOCLINIC I-lattice R(int) = 0.112 [    88] Vol =     86.9
Cell:    3.958   3.926   5.595   89.95   90.09   90.19    Volume:        86.95
Matrix: 0.0000  0.5000 -0.5000  0.0000 -0.5000 -0.5000 -1.0000  0.0000  0.0000
------------------------------------------------------------------------------
Option: [10]  err=   0.195    MONOCLINIC C-lattice R(int) = 0.201 [    47] Vol =     86.9
Cell:    6.816   3.945   3.947   90.30  124.99   89.61    Volume:        86.95
Matrix: 0.5000 -1.0000 -0.5000  0.5000  0.0000  0.5000 -0.5000  0.0000  0.5000
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.064 [    36] Vol =     43.5
Cell:    3.926   3.945   3.947   90.30  119.68  119.77    Volume:        43.47
Matrix: 0.0000 -0.5000 -0.5000  0.5000  0.0000  0.5000 -0.5000  0.0000  0.5000

Option [ 1] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    139    141    134    133    207    192    196    281


N (int>3sigma) =      0      0      0      0     25      0     50     56     74


Mean intensity =    0.0   -0.1   -0.1   -0.0   20.5   -0.0   85.9   84.6   87.2


Mean int/sigma =    0.0   -0.1   -0.1   -0.0   20.0   -0.1   42.8   43.9   41.6


Crystal system CUBIC and Lattice type F selected

Mean |E*E-1| = 0.591 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
       41--  43--   d--   --c


 N         4     4    18    25
 N I>3s    4     4    18    25
 <I>   424.0 424.0 476.6 109.3
 <I/s> 223.0 223.0 184.8 107.0


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

        F4(1)32 1 1   210     A     Y     Y     N     N        5       8    0.255       62
            F23 1 1   196     A     Y     Y     Y     N       16      19    0.256       59
           Fm-3 1 1   202     C     N     N     N     N       10      42    0.260       64
           F432 1 1   209     A     Y     Y     N     N        4       2    0.260       65
          F-43m 1 1   216     A     N     N     Y     N       24     512    0.256       60
          Fm-3m 1 1   225     C     N     N     N     N       69    2796    0.260       65
 00l, 0k0, h00, with too little data to consider diffraction symbol

 F-43m		 -43m		 Cubic

  (1)  x, y, z                            (2) -x,-y, z 
  (3) -x, y,-z                            (4)  x,-y,-z 
  (5)  z, x, y                            (6)  z,-x,-y 
  (7) -z,-x, y                            (8) -z, x,-y 
  (9)  y, z, x                           (10) -y, z,-x 
 (11)  y,-z,-x                           (12) -y,-z, x 
 (13)  y, x, z                           (14) -y,-x, z 
 (15)  y,-x,-z                           (16) -y, x,-z 
 (17)  x, z, y                           (18) -x, z,-y 
 (19) -x,-z, y                           (20)  x,-z,-y 
 (21)  z, y, x                           (22)  z,-y,-x 
 (23) -z, y,-x                           (24) -z,-y, x 
   
Chemical formula: Al C H N O; Z=3.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7295_auto in F-43m 
REM F-43m (#216 in standard setting)
CELL 0.02510   5.594888   5.584190   5.566047  90.4693  89.9706  90.0973
ZERR    3.00   0.001333   0.002356   0.001876   0.0306   0.0230   0.0257
LATT -4
SYMM -x,-y, z 
SYMM -x, y,-z 
SYMM  x,-y,-z 
SYMM  z, x, y 
SYMM  z,-x,-y 
SYMM -z,-x, y 
SYMM -z, x,-y 
SYMM  y, z, x 
SYMM -y, z,-x 
SYMM  y,-z,-x 
SYMM -y,-z, x 
SYMM  y, x, z 
SYMM -y,-x, z 
SYMM  y,-x,-z 
SYMM -y, x,-z 
SYMM  x, z, y 
SYMM -x, z,-y 
SYMM -x,-z, y 
SYMM  x,-z,-y 
SYMM  z, y, x 
SYMM  z,-y,-x 
SYMM -z, y,-x 
SYMM -z,-y, x 
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 3.00 3.00 3.00 3.00 3.00
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_7295\exp_7295_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 5.5807 5.5807 5.5807 90.0000 90.0000 90.0000
gral flags: iistransformed=0; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 200,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 157
Resolution range: ( 3.229 - 0.804)
number of symmetry operations: 96
number of primitive operations: 24
space group: 216 F-43m
lattice type: F, laue group: m-3m
point group name: PG-43m
symmetry 1  X,  Y,  Z

symmetry 2  -X,  -Y,  Z

symmetry 3  -X,  Y,  -Z

symmetry 4  X,  -Y,  -Z

symmetry 5  Z,  X,  Y

symmetry 6  Z,  -X,  -Y

symmetry 7  -Z,  -X,  Y

symmetry 8  -Z,  X,  -Y

symmetry 9  Y,  Z,  X

symmetry 10  -Y,  Z,  -X

symmetry 11  Y,  -Z,  -X

symmetry 12  -Y,  -Z,  X

symmetry 13  Y,  X,  Z

symmetry 14  -Y,  -X,  Z

symmetry 15  Y,  -X,  -Z

symmetry 16  -Y,  X,  -Z

symmetry 17  X,  Z,  Y

symmetry 18  -X,  Z,  -Y

symmetry 19  -X,  -Z,  Y

symmetry 20  X,  -Z,  -Y

symmetry 21  Z,  Y,  X

symmetry 22  Z,  -Y,  -X

symmetry 23  -Z,  Y,  -X

symmetry 24  -Z,  -Y,  X

symmetry 25  X,  Y+1/2,  Z+1/2

symmetry 26  -X,  -Y+1/2,  Z+1/2

symmetry 27  -X,  Y+1/2,  -Z+1/2

symmetry 28  X,  -Y+1/2,  -Z+1/2

symmetry 29  Z,  X+1/2,  Y+1/2

symmetry 30  Z,  -X+1/2,  -Y+1/2

symmetry 31  -Z,  -X+1/2,  Y+1/2

symmetry 32  -Z,  X+1/2,  -Y+1/2

symmetry 33  Y,  Z+1/2,  X+1/2

symmetry 34  -Y,  Z+1/2,  -X+1/2

symmetry 35  Y,  -Z+1/2,  -X+1/2

symmetry 36  -Y,  -Z+1/2,  X+1/2

symmetry 37  Y,  X+1/2,  Z+1/2

symmetry 38  -Y,  -X+1/2,  Z+1/2

symmetry 39  Y,  -X+1/2,  -Z+1/2

symmetry 40  -Y,  X+1/2,  -Z+1/2

symmetry 41  X,  Z+1/2,  Y+1/2

symmetry 42  -X,  Z+1/2,  -Y+1/2

symmetry 43  -X,  -Z+1/2,  Y+1/2

symmetry 44  X,  -Z+1/2,  -Y+1/2

symmetry 45  Z,  Y+1/2,  X+1/2

symmetry 46  Z,  -Y+1/2,  -X+1/2

symmetry 47  -Z,  Y+1/2,  -X+1/2

symmetry 48  -Z,  -Y+1/2,  X+1/2

symmetry 49  X+1/2,  Y,  Z+1/2

symmetry 50  -X+1/2,  -Y,  Z+1/2

symmetry 51  -X+1/2,  Y,  -Z+1/2

symmetry 52  X+1/2,  -Y,  -Z+1/2

symmetry 53  Z+1/2,  X,  Y+1/2

symmetry 54  Z+1/2,  -X,  -Y+1/2

symmetry 55  -Z+1/2,  -X,  Y+1/2

symmetry 56  -Z+1/2,  X,  -Y+1/2

symmetry 57  Y+1/2,  Z,  X+1/2

symmetry 58  -Y+1/2,  Z,  -X+1/2

symmetry 59  Y+1/2,  -Z,  -X+1/2

symmetry 60  -Y+1/2,  -Z,  X+1/2

symmetry 61  Y+1/2,  X,  Z+1/2

symmetry 62  -Y+1/2,  -X,  Z+1/2

symmetry 63  Y+1/2,  -X,  -Z+1/2

symmetry 64  -Y+1/2,  X,  -Z+1/2

symmetry 65  X+1/2,  Z,  Y+1/2

symmetry 66  -X+1/2,  Z,  -Y+1/2

symmetry 67  -X+1/2,  -Z,  Y+1/2

symmetry 68  X+1/2,  -Z,  -Y+1/2

symmetry 69  Z+1/2,  Y,  X+1/2

symmetry 70  Z+1/2,  -Y,  -X+1/2

symmetry 71  -Z+1/2,  Y,  -X+1/2

symmetry 72  -Z+1/2,  -Y,  X+1/2

symmetry 73  X+1/2,  Y+1/2,  Z

symmetry 74  -X+1/2,  -Y+1/2,  Z

symmetry 75  -X+1/2,  Y+1/2,  -Z

symmetry 76  X+1/2,  -Y+1/2,  -Z

symmetry 77  Z+1/2,  X+1/2,  Y

symmetry 78  Z+1/2,  -X+1/2,  -Y

symmetry 79  -Z+1/2,  -X+1/2,  Y

symmetry 80  -Z+1/2,  X+1/2,  -Y

symmetry 81  Y+1/2,  Z+1/2,  X

symmetry 82  -Y+1/2,  Z+1/2,  -X

symmetry 83  Y+1/2,  -Z+1/2,  -X

symmetry 84  -Y+1/2,  -Z+1/2,  X

symmetry 85  Y+1/2,  X+1/2,  Z

symmetry 86  -Y+1/2,  -X+1/2,  Z

symmetry 87  Y+1/2,  -X+1/2,  -Z

symmetry 88  -Y+1/2,  X+1/2,  -Z

symmetry 89  X+1/2,  Z+1/2,  Y

symmetry 90  -X+1/2,  Z+1/2,  -Y

symmetry 91  -X+1/2,  -Z+1/2,  Y

symmetry 92  X+1/2,  -Z+1/2,  -Y

symmetry 93  Z+1/2,  Y+1/2,  X

symmetry 94  Z+1/2,  -Y+1/2,  -X

symmetry 95  -Z+1/2,  Y+1/2,  -X

symmetry 96  -Z+1/2,  -Y+1/2,  X

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_7295\exp_7295_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: F-43m	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
    573275-   403554       18        8         4       2.0      509221.58     253.31    0.029    0.029    0.042
    403554-   262239       27        6         3       2.0      241238.95     124.36    0.172    0.172    0.243
    262239-   160809       10        6         3       2.0      141219.34     186.41    0.165    0.165    0.233
    160809-   127467       21        6         3       2.0       99264.39      75.80    0.174    0.174    0.247
    127467-   114807       27        6         3       2.0       82178.22      83.87    0.039    0.039    0.055
    114807-    79108       17        6         3       2.0       69983.67      52.43    0.314    0.314    0.444
     79108-    43370       13        6         3       2.0       33360.58      40.66    0.118    0.118    0.167
     43370-    33322       17        7         3       2.3        9611.73      21.79    0.178    0.171    0.290
     33322-    10840       14        8         3       2.7        4502.01      13.36    0.135    0.118    0.204
     10840-        0       28       19         2       9.5        5816.23      15.84    0.115    0.039    0.121
-----------------------------------------------------------------------------------------------------------------
    573275-        0      192       78        30       2.6      106295.51      76.51    0.098    0.097    0.139
 

Statistics vs resolution - point group symmetry: F-43m	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97       10        6        3                2.0      308129.50    245.41     0.078    0.078    0.110    0.957
  1.97- 1.61       23        6        3                2.0      270487.41    145.55     0.028    0.028    0.039    0.997
  1.61- 1.28       10        6        3                2.0      297309.85    192.23     0.047    0.047    0.067    0.988
  1.28- 1.14       28        6        3                2.0      119735.62     93.94     0.047    0.047    0.066    0.996
  1.14- 1.07       16        6        3                2.0      139753.18     69.77     0.270    0.270    0.383    0.787
  1.07- 0.99       17        7        3                2.3        9725.60     21.55     0.136    0.129    0.217    0.901
  0.99- 0.93       36       21        3                7.0       12603.18     20.27     0.068    0.036    0.057    0.998
  0.93- 0.88       18        6        3                2.0       90067.64     72.72     0.137    0.137    0.194    0.756
  0.88- 0.84       23        8        3                2.7       22979.26     27.13     0.037    0.033    0.047    0.999
  0.84- 0.81       11        6        3                2.0       70261.81     42.80     0.412    0.412    0.582    0.145
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81      192       78       30                2.6      106295.51     76.51     0.098    0.097    0.139    0.961
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: F-43m	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 1.97        6        3        3   100.0        2.0      308129.50    236.15     0.078    0.078    0.110    0.957
  1.97- 1.61        6        3        3   100.0        2.0      270487.41    205.56     0.028    0.028    0.039    0.997
  1.61- 1.28        6        3        3   100.0        2.0      297309.85    170.22     0.047    0.047    0.067    0.988
  1.28- 1.14        6        3        3   100.0        2.0      119735.62    130.49     0.047    0.047    0.066    0.996
  1.14- 1.07        6        3        3   100.0        2.0      139753.18     88.24     0.270    0.270    0.383    0.787
  1.07- 0.99        7        3        3   100.0        2.3        9725.60     32.45     0.136    0.129    0.217    0.901
  0.99- 0.93       21        3        3   100.0        7.0       12603.18     51.02     0.068    0.036    0.057    0.998
  0.93- 0.88        6        3        3   100.0        2.0       90067.64     90.11     0.137    0.137    0.194    0.756
  0.88- 0.84        8        3        3   100.0        2.7       22979.26     40.97     0.037    0.033    0.047    0.999
  0.84- 0.81        6        4        3    75.0        2.0       70261.81     55.40     0.412    0.412    0.582    0.145
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       78       31       30    96.8        2.6      106295.51     95.94     0.098    0.097    0.139    0.961
 

Statistics vs resolution (taking redundancy into account) - Laue group (anomalous pairs merged): Fm-3m	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  3.22- 2.79        4        1        1   100.0        4.0      156185.66    273.08     0.204    0.118    0.236    0.000
  2.79- 1.97        2        1        1   100.0        2.0      612017.19    322.30     0.014    0.014    0.019    0.000
  1.97- 1.68        2        1        1   100.0        2.0      644226.31    367.08     0.024    0.024    0.034    0.000
  1.68- 1.61        4        1        1   100.0        4.0       83617.96    176.53     0.101    0.058    0.116    0.000
  1.61- 1.40        4        1        1   100.0        4.0      390321.41    296.61     0.089    0.051    0.103    0.000
  1.40- 1.28        2        1        1   100.0        2.0      111286.71     91.72     0.055    0.055    0.078    0.000
  1.28- 1.25        4        1        1   100.0        4.0       24879.15     91.73     0.087    0.050    0.100    0.000
  1.25- 1.14        2        1        1   100.0        2.0      309448.55    254.02     0.044    0.044    0.062    0.000
  1.14- 1.07        4        1        1   100.0        4.0      207134.16    172.10     0.267    0.154    0.308    0.000
  1.07- 0.81       48       10        9    90.0        5.3       28461.46     66.47     0.231    0.138    0.242    0.896
--------------------------------------------------------------------------------------------------------------------------
  3.22- 0.81       76       19       18    94.7        4.2      107482.38    122.38     0.114    0.071    0.106    0.986
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7295/exp_7295_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 80 reflections on 441 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 173 reflections on 36 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 135 reflections on 36 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_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_7295\struct\olex2_exp_7295_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\olex2\temp\*.*)
AC6 unit cell: 5.59489 5.58419 5.56605 90.46927 90.02942 89.90267
PRO INFO: User interrupt from keyboard - by thread (Thu Sep 19 11:38:13 2024)
? User interrupt (iRunAUTOCHEM)
Process olex2c.dll terminated (Thu Sep 19 11:38:18 2024)
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
Template to AutoChem6(6966)  report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\struct\olex2_exp_7295_auto\exp_7295_auto_template.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_proffitpeak"

Process information (Thu Sep 19 11:38:19 2024)
ID: 16048; threads 58; handles 1548; mem 745872.00 (6109456.00)kB; time: 2d 23h 42m 24s

MEMORY INFO: Memory PF:14159.0, Ph:8461.0, V:5966.0;  
MEMORY INFO: Process info - Handles: 1547, Memory: PF:728.4,peak PF: 966.5, WS: 339.7, peak WS: 533.1
MEMORY INFO: RED G:4.9,H:0.6 (#1002),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!
 
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.95, y0: 193.40, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\exp_7295.CAP_shape' to 'D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7295\bup\exp_7295_Thu-Sep-19-11-38-34-2024.CAP_shape')
